composition
stringlengths 1
23
| atom_sequences
stringlengths 1
735
| cif_symmetrized
stringlengths 668
7.47k
| cif_p1
stringlengths 600
13.6k
| zmatrix
stringlengths 1
8.55k
| atom_sequences_plusplus
stringlengths 23
762
| slices
stringlengths 14
13.4k
| crystal_text_llm
stringlengths 37
6.28k
| mbid
stringlengths 16
16
| local_env
stringlengths 14
7.14k
⌀ |
|---|---|---|---|---|---|---|---|---|---|
AsCsRb | Cs Rb As | data_CsRbAs
_symmetry_space_group_name_H-M F-43m
_cell_length_a 8.55
_cell_length_b 8.55
_cell_length_c 8.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 216
_chemical_formula_structural CsRbAs
_chemical_formula_sum 'Cs4 Rb4 As4'
_cell_volume 624.45
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 4 0.0 0.0 0.5 1.0
Rb Rb1 4 0.0 0.0 0.0 1.0
As As2 4 0.25 0.25 0.75 1.0
| data_CsRbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03
_cell_length_b 6.06
_cell_length_c 6.05
_cell_angle_alpha 59.84
_cell_angle_beta 60.26
_cell_angle_gamma 59.92
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbAs
_chemical_formula_sum 'Cs1 Rb1 As1'
_cell_volume 156.11
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25 0.25 0.25 1.0
Rb Rb1 1 0.75 0.75 0.75 1.0
As As2 1 0.0 1.0 1.0 1.0
| Cs
Rb 1 7.4
As 2 3.7 1 71 | Cs Rb As 6.03 6.06 6.05 59 60 59 | Cs Rb As 0 2 o - - 0 2 o - o 0 2 + - - 0 2 o o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 1 2 + - o 1 2 o o o 1 2 + o - 1 2 + o o | 6.0 6.1 6.0
59 60 59
Cs
0.25 0.25 0.25
Rb
0.75 0.75 0.75
As
0.00 1.00 1.00 | mb-mp-gap-000003 | P1
Rb (1a) [Cs][As]([Cs])[Cs].[Cs][As][Cs].[As][Rb].[As][Cs]
As (1a) [Rb][As]([Cs])[Rb].[Rb][Cs].[Rb].[Cs].[Cs]
Cs (1a) [Rb][As]([Rb])[Rb].[Rb][As][Rb].[As][Rb].[As][Cs] |
SiSn | Si Sn | data_SiSn
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.07
_cell_length_b 6.07
_cell_length_c 6.07
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 216
_chemical_formula_structural SiSn
_chemical_formula_sum 'Si4 Sn4'
_cell_volume 223.57
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 4 0.0 0.0 0.0 1.0
Sn Sn1 4 0.25 0.25 0.25 1.0
| data_SiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29
_cell_length_b 4.29
_cell_length_c 4.29
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSn
_chemical_formula_sum 'Si1 Sn1'
_cell_volume 55.89
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.0 0.0 0.0 1.0
Sn Sn1 1 0.75 0.75 0.75 1.0
| Si
Sn 1 7.9 | Si Sn 4.29 4.29 4.29 60 60 60 | Si Sn 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - | 4.3 4.3 4.3
59 59 59
Si
0.00 0.00 0.00
Sn
0.75 0.75 0.75 | mb-mp-gap-000004 | F-43m
Si (1a) [Sn][Si]([Sn])([Sn])[Sn]
Sn (1c) [Si][Sn]([Si])([Si])[Si] |
CdCoMg6 | Mg Mg Mg Mg Mg Mg Cd Co | data_Mg6CdCo
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.9
_cell_length_b 6.16
_cell_length_c 10.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Mg6CdCo
_chemical_formula_sum 'Mg12 Cd2 Co2'
_cell_volume 318.19
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.0 0.25 0.42 1.0
Mg Mg1 4 0.5 0.24 0.09 1.0
Mg Mg2 2 0.0 0.0 0.67 1.0
Mg Mg3 2 0.5 0.0 0.83 1.0
Cd Cd4 2 0.5 0.0 0.33 1.0
Co Co5 2 0.0 0.0 0.15 1.0
| data_Mg6CdCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11
_cell_length_b 6.11
_cell_length_c 4.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.48
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CdCo
_chemical_formula_sum 'Mg6 Cd1 Co1'
_cell_volume 159.09
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.17 0.83 0.25 1.0
Mg Mg1 1 0.67 0.33 0.25 1.0
Mg Mg2 1 0.67 0.83 0.25 1.0
Mg Mg3 1 0.33 0.64 0.75 1.0
Mg Mg4 1 0.86 0.17 0.75 1.0
Mg Mg5 1 0.83 0.67 0.75 1.0
Cd Cd6 1 0.33 0.17 0.75 1.0
Co Co7 1 0.15 0.35 0.25 1.0
| Mg
Mg 1 5.3
Mg 1 3.1 2 30
Mg 3 3.0 1 60 2 -68
Mg 2 3.1 4 92 3 132
Mg 3 3.0 2 60 4 56
Cd 4 2.9 2 46 6 -92
Co 4 2.9 1 59 7 -2 | Mg Mg Mg Mg Mg Mg Cd Co 6.11 6.11 4.9 90 90 119 | Mg Mg Mg Mg Mg Mg Cd Co 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 6 o + - 0 6 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 2 3 o o - 2 3 o o o 2 7 o o o 2 7 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 - o o 3 4 o + o 3 6 o + o 3 6 o o o 3 5 - o o 3 5 o o o 4 6 o o o 4 6 + o o 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 o o o 5 6 + + o 6 7 o o o 6 7 o o + | 6.1 6.1 4.9
90 90 119
Mg
0.17 0.83 0.25
Mg
0.67 0.33 0.25
Mg
0.67 0.83 0.25
Mg
0.33 0.64 0.75
Mg
0.86 0.17 0.75
Mg
0.83 0.67 0.75
Cd
0.33 0.17 0.75
Co
0.15 0.35 0.25 | mb-mp-gap-000011 | Amm2
Co (1a) [Mg]1[Mg][Cd]21[Mg][Cd]1([Mg]2)[Mg][Mg]1.[Mg][Mg][Co][Mg][Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Co]1[Mg][Mg]1.[Mg][Co]([Mg])[Mg].[Mg]
Cd (1b) [Mg]1[Mg][Cd]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg].[Mg].[Co].[Co]
Mg (1b) [Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg][Mg][Cd]([Mg])[Mg])[Mg]
Mg (2d) [Mg]1[Mg][Mg][Co]2([Mg][Mg]1)[Mg][Mg][Mg]2.[Cd]1[Mg][Cd][Co]1
Mg (2e) [Mg]1[Mg][Co][Cd]2([Co][Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Cd] |
Mg6NiY | Y Mg Mg Mg Mg Mg Mg Ni | data_YMg6Ni
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.92
_cell_length_b 5.91
_cell_length_c 12.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural YMg6Ni
_chemical_formula_sum 'Y2 Mg12 Ni2'
_cell_volume 353.84
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 2 0.5 0.0 0.19 1.0
Mg Mg1 4 0.0 0.24 0.58 1.0
Mg Mg2 4 0.5 0.25 0.44 1.0
Mg Mg3 2 0.0 0.0 0.35 1.0
Mg Mg4 2 0.0 0.0 0.8 1.0
Ni Ni5 2 0.5 0.0 0.63 1.0
| data_YMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77
_cell_length_b 5.91
_cell_length_c 4.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 115.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg6Ni
_chemical_formula_sum 'Y1 Mg6 Ni1'
_cell_volume 176.92
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.12 0.31 0.25 1.0
Mg Mg1 1 0.62 0.31 0.25 1.0
Mg Mg2 1 0.62 0.81 0.25 1.0
Mg Mg3 1 0.34 0.16 0.75 1.0
Mg Mg4 1 0.34 0.68 0.75 1.0
Mg Mg5 1 0.81 0.15 0.75 1.0
Mg Mg6 1 0.91 0.7 0.75 1.0
Ni Ni7 1 0.24 0.87 0.25 1.0
| Y
Mg 1 3.4
Mg 2 3.0 1 64
Mg 2 3.0 1 59 3 108
Mg 3 3.0 4 45 1 86
Mg 2 3.1 4 63 3 122
Mg 6 3.0 3 38 2 162
Ni 3 2.8 5 60 1 68 | Y Mg Mg Mg Mg Mg Mg Ni 6.77 5.91 4.92 90 90 115 | Y Mg Mg Mg Mg Mg Mg Ni 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o o o 0 2 - - o 0 2 o o o 0 7 o o o 0 7 o - o 0 3 o o - 0 3 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o - o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 1 6 o o - 1 6 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 4 o o o 3 4 o - o 3 7 o - o 3 7 o - + 3 5 o o o 3 5 - o o 4 7 o o o 4 7 o o + 4 6 - o o 4 5 o + o 4 5 - o o 5 6 o o o 5 6 o - o 6 7 + o o 6 7 + o + | 6.8 5.9 4.9
90 90 115
Y
0.12 0.31 0.25
Mg
0.62 0.31 0.25
Mg
0.62 0.81 0.25
Mg
0.34 0.16 0.75
Mg
0.34 0.68 0.75
Mg
0.81 0.15 0.75
Mg
0.91 0.70 0.75
Ni
0.24 0.87 0.25 | mb-mp-gap-000018 | Amm2
Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Y].[Y]
Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ni][Mg][Mg][Ni].[Mg].[Mg].[Mg]
Ni (1b) [Mg]1[Mg][Ni]231([Mg][Mg]3)[Mg][Mg]2.[Mg].[Mg].[Y].[Y]
Y (1b) [Mg]1[Mg][Ni]23[Y][Ni]1([Mg][Mg]3)[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]
Mg (2d) [Mg][Mg][Y]1[Ni][Mg][Mg][Mg][Ni]2([Y][Mg]1)[Mg][Mg]2
Mg (2e) [Mg][Y]1[Mg][Ni]21([Mg])[Mg][Mg]2.[Mg][Mg][Y].[Mg][Mg] |
Mg14TiV | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V | data_Mg14TiV
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.31
_cell_length_b 6.31
_cell_length_c 10.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural Mg14TiV
_chemical_formula_sum 'Mg14 Ti1 V1'
_cell_volume 349.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.16 0.32 0.25 1.0
Mg Mg1 3 0.0 0.5 0.0 1.0
Mg Mg2 3 0.0 0.5 0.5 1.0
Mg Mg3 2 0.67 0.33 0.25 1.0
Ti Ti4 1 0.0 0.0 0.5 1.0
V V5 1 0.0 0.0 0.0 1.0
| data_Mg14TiV
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31
_cell_length_b 6.31
_cell_length_c 10.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14TiV
_chemical_formula_sum 'Mg14 Ti1 V1'
_cell_volume 349.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.17 0.83 0.12 1.0
Mg Mg1 1 0.17 0.84 0.62 1.0
Mg Mg2 1 0.67 0.33 0.12 1.0
Mg Mg3 1 0.66 0.33 0.62 1.0
Mg Mg4 1 0.67 0.83 0.12 1.0
Mg Mg5 1 0.66 0.84 0.62 1.0
Mg Mg6 1 0.33 0.17 0.37 1.0
Mg Mg7 1 0.33 0.17 0.88 1.0
Mg Mg8 1 0.33 0.66 0.37 1.0
Mg Mg9 1 0.33 0.66 0.88 1.0
Mg Mg10 1 0.84 0.17 0.37 1.0
Mg Mg11 1 0.84 0.17 0.88 1.0
Mg Mg12 1 0.83 0.67 0.38 1.0
Mg Mg13 1 0.83 0.67 0.87 1.0
Ti Ti14 1 0.17 0.33 0.62 1.0
V V15 1 0.17 0.33 0.12 1.0
| Mg
Mg 1 5.1
Mg 1 5.5 2 90
Mg 3 5.1 2 47 1 -180
Mg 1 3.1 3 30 2 90
Mg 2 3.1 4 30 5 -73
Mg 3 3.1 4 36 5 -88
Mg 4 3.1 6 89 7 -108
Mg 7 3.1 1 30 5 90
Mg 8 3.1 2 30 6 90
Mg 3 3.1 4 36 7 -124
Mg 4 3.1 8 62 11 -80
Mg 6 3.1 4 59 5 -20
Mg 6 3.1 4 59 12 -1
Ti 7 3.1 8 35 9 -30
V 7 3.1 9 60 1 0 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 6.31 6.31 10.14 90 90 120 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 15 o + o 0 15 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 14 o + o 1 14 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 15 o o o 2 15 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 14 o o o 3 14 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 15 o o o 4 15 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 14 o o o 5 14 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 15 o o o 6 14 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 14 o o o 7 15 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 15 o o o 8 14 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 14 o o o 9 15 o o + 10 12 o o o 10 12 o - o 10 15 + o o 10 14 + o o 11 13 o o o 11 13 o - o 11 14 + o o 11 15 + o + | 6.3 6.3 10.1
90 90 120
Mg
0.17 0.83 0.12
Mg
0.17 0.84 0.62
Mg
0.67 0.33 0.12
Mg
0.66 0.33 0.62
Mg
0.67 0.83 0.12
Mg
0.66 0.84 0.62
Mg
0.33 0.17 0.37
Mg
0.33 0.17 0.88
Mg
0.33 0.66 0.37
Mg
0.33 0.66 0.88
Mg
0.84 0.17 0.37
Mg
0.84 0.17 0.88
Mg
0.83 0.67 0.38
Mg
0.83 0.67 0.87
Ti
0.17 0.33 0.62
V
0.17 0.33 0.12 | mb-mp-gap-000030 | P-6m2
V (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg].[Mg].[V]
Ti (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Ti]
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][V]1.[Mg]1[Mg][Mg][V]1.[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Ti][Mg].[Mg][Ti][Mg]
Mg (6n) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg].[Ti].[V] |
C4Ba2 | Ba Ba C C C C | data_BaC2
_symmetry_space_group_name_H-M C2/c
_cell_length_a 7.66
_cell_length_b 4.78
_cell_length_c 8.34
_cell_angle_alpha 90.0
_cell_angle_beta 110.21
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural BaC2
_chemical_formula_sum 'Ba4 C8'
_cell_volume 286.47
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 4 0.0 0.19 0.25 1.0
C C1 8 0.24 0.65 0.45 1.0
| data_BaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51
_cell_length_b 4.51
_cell_length_c 8.34
_cell_angle_alpha 72.96
_cell_angle_beta 72.96
_cell_angle_gamma 63.89
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaC2
_chemical_formula_sum 'Ba2 C4'
_cell_volume 143.23
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba4 1 0.81 0.19 0.25 1.0
Ba Ba5 1 0.19 0.81 0.75 1.0
C C0 1 0.11 0.41 0.45 1.0
C C1 1 0.59 0.89 0.05 1.0
C C2 1 0.41 0.11 0.95 1.0
C C3 1 0.89 0.59 0.55 1.0
| Ba
Ba 1 5.1
C 1 3.0 2 45
C 1 3.0 3 84 2 -83
C 2 3.0 3 82 1 -85
C 2 3.0 1 45 5 90 | Ba Ba C C C C 4.51 4.51 8.34 72 72 63 | Ba Ba C C C C 0 3 o - o 0 3 + - o 0 3 o o o 0 2 + - o 0 2 o o o 0 2 + o o 0 5 o - o 0 4 + o - 1 5 - o o 1 5 o o o 1 5 - + o 1 4 o o o 1 4 - + o 1 4 o + o 1 3 - o + 1 2 o + o 2 5 - o o 3 4 o + - | 4.5 4.5 8.3
72 72 63
Ba
0.81 0.19 0.25
Ba
0.19 0.81 0.75
C
0.11 0.41 0.45
C
0.59 0.89 0.05
C
0.41 0.11 0.95
C
0.89 0.59 0.55 | mb-mp-gap-000033 | C2/c
Ba (2e) [C][Ba][C].[C]#[C].[C]#[C].[C].[C]
C (4f) [C]#[C] |
AlKMg14O16 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O | data_KMg14AlO16
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.58
_cell_length_b 8.58
_cell_length_c 4.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural KMg14AlO16
_chemical_formula_sum 'K1 Mg14 Al1 O16'
_cell_volume 322.12
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.5 0.5 0.0 1.0
Mg Mg1 4 0.0 0.25 0.5 1.0
Mg Mg2 4 0.25 0.5 0.5 1.0
Mg Mg3 4 0.25 0.25 0.0 1.0
Mg Mg4 2 0.0 0.5 0.0 1.0
Al Al5 1 0.0 0.0 0.0 1.0
O O6 4 0.0 0.23 0.0 1.0
O O7 4 0.22 0.5 0.0 1.0
O O8 4 0.25 0.25 0.5 1.0
O O9 2 0.0 0.5 0.5 1.0
O O10 1 0.0 0.0 0.5 1.0
O O11 1 0.5 0.5 0.5 1.0
| data_KMg14AlO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58
_cell_length_b 8.58
_cell_length_c 4.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg14AlO16
_chemical_formula_sum 'K1 Mg14 Al1 O16'
_cell_volume 322.12
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.5 0.5 0.0 1.0
Mg Mg1 1 0.0 0.5 0.0 1.0
Mg Mg2 1 0.5 0.0 0.0 1.0
Mg Mg3 1 0.0 0.25 0.5 1.0
Mg Mg4 1 0.0 0.75 0.5 1.0
Mg Mg5 1 0.5 0.25 0.5 1.0
Mg Mg6 1 0.5 0.75 0.5 1.0
Mg Mg7 1 0.25 0.0 0.5 1.0
Mg Mg8 1 0.25 0.5 0.5 1.0
Mg Mg9 1 0.75 0.0 0.5 1.0
Mg Mg10 1 0.75 0.5 0.5 1.0
Mg Mg11 1 0.25 0.25 0.0 1.0
Mg Mg12 1 0.25 0.75 0.0 1.0
Mg Mg13 1 0.75 0.25 0.0 1.0
Mg Mg14 1 0.75 0.75 0.0 1.0
Al Al15 1 0.0 0.0 0.0 1.0
O O16 1 0.23 0.0 0.0 1.0
O O17 1 0.22 0.5 0.0 1.0
O O18 1 0.77 0.0 0.0 1.0
O O19 1 0.78 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.23 0.0 1.0
O O29 1 0.0 0.77 0.0 1.0
O O30 1 0.5 0.22 0.0 1.0
O O31 1 0.5 0.78 0.0 1.0
| K
Mg 1 4.3
Mg 1 4.3 2 90
Mg 2 3.1 1 90 3 46
Mg 2 3.1 4 88 1 -90
Mg 1 3.1 3 46 4 63
Mg 1 3.1 6 89 5 55
Mg 6 3.0 4 45 3 -46
Mg 6 3.0 7 45 4 0
Mg 6 3.0 3 60 8 109
Mg 6 3.0 7 45 1 90
Mg 1 3.0 3 45 2 0
Mg 1 3.0 2 45 9 -90
Mg 1 3.0 3 45 6 90
Mg 1 3.0 7 60 11 -71
Al 12 3.1 4 60 8 71
O 16 1.9 12 45 8 -55
O 2 1.9 12 45 13 0
O 14 2.2 10 46 3 -62
O 14 2.1 15 7 11 -90
O 4 2.1 8 44 6 0
O 5 2.1 9 45 7 0
O 10 2.1 11 0 6 180
O 11 2.2 7 45 15 56
O 4 2.2 8 45 16 55
O 4 2.1 5 0 9 90
O 8 2.1 10 0 6 -90
O 6 2.1 9 45 7 0
O 16 1.9 12 45 4 55
O 13 2.2 5 46 2 62
O 3 1.9 12 45 14 0
O 15 2.1 13 7 7 -90 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 8.58 8.58 4.38 90 90 90 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 0 17 o o o 0 30 o o o 0 27 o o - 0 27 o o o 0 31 o o o 0 19 o o o 1 19 - o o 1 28 o o o 1 25 o o - 1 25 o o o 1 17 o o o 1 29 o o o 2 16 o o o 2 31 o - o 2 26 o o - 2 26 o o o 2 30 o o o 2 18 o o o 3 22 - o o 3 28 o o o 3 28 o o + 3 24 o o o 3 20 o o o 3 25 o o o 4 23 - o o 4 25 o o o 4 29 o o o 4 29 o o + 4 24 o + o 4 21 o o o 5 20 o o o 5 30 o o o 5 30 o o + 5 26 o o o 5 22 o o o 5 27 o o o 6 21 o o o 6 27 o o o 6 31 o o o 6 31 o o + 6 26 o + o 6 23 o o o 7 21 o - o 7 16 o o o 7 16 o o + 7 24 o o o 7 20 o o o 7 26 o o o 8 20 o o o 8 17 o o o 8 17 o o + 8 25 o o o 8 21 o o o 8 27 o o o 9 26 o o o 9 23 o - o 9 18 o o o 9 18 o o + 9 24 + o o 9 22 o o o 10 27 o o o 10 22 o o o 10 19 o o o 10 19 o o + 10 25 + o o 10 23 o o o 11 20 o o - 11 20 o o o 11 28 o o o 11 16 o o o 11 17 o o o 11 30 o o o 12 17 o o o 12 21 o o - 12 21 o o o 12 16 o + o 12 29 o o o 12 31 o o o 13 30 o o o 13 22 o o - 13 22 o o o 13 28 + o o 13 18 o o o 13 19 o o o 14 31 o o o 14 19 o o o 14 23 o o - 14 23 o o o 14 29 + o o 14 18 o + o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 28 o o o 15 16 o o o | 8.6 8.6 4.4
90 90 90
K
0.50 0.50 0.00
Mg
0.00 0.50 0.00
Mg
0.50 0.00 0.00
Mg
0.00 0.25 0.50
Mg
0.00 0.75 0.50
Mg
0.50 0.25 0.50
Mg
0.50 0.75 0.50
Mg
0.25 0.00 0.50
Mg
0.25 0.50 0.50
Mg
0.75 0.00 0.50
Mg
0.75 0.50 0.50
Mg
0.25 0.25 0.00
Mg
0.25 0.75 0.00
Mg
0.75 0.25 0.00
Mg
0.75 0.75 0.00
Al
0.00 0.00 0.00
O
0.23 0.00 0.00
O
0.22 0.50 0.00
O
0.77 0.00 0.00
O
0.78 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.23 0.00
O
0.00 0.77 0.00
O
0.50 0.22 0.00
O
0.50 0.78 0.00 | mb-mp-gap-000038 | P4/mmm
Al (1a) [O][Al]([O])([O])([O])([O])[O]
O (1b) O1[Mg][Mg][Mg][Mg]1.[Al].[Al]
K (1c) [O][K].[O].[O].[O].[O].[O]
O (1d) [Mg]1[Mg]O1.[Mg][Mg].[K].[K]
O (2e) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
O (4k) O1[Mg][Mg][Mg][Mg]1.[Mg].[Mg]
O (4l) O1[Mg][Mg][Mg][Al]1.[Mg].[Mg]
Mg (4m) [O][Mg][O].[O].[O].[O].[O]
O (4n) [Mg]O[Mg].[Mg][Mg][K].[Mg]
Mg (4o) [O][Mg][O].[O].[O].[O].[O] |
Mg30O32SiSn | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Mg30SiSnO32
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.64
_cell_length_b 8.64
_cell_length_c 8.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Mg30SiSnO32
_chemical_formula_sum 'Mg30 Si1 Sn1 O32'
_cell_volume 642.48
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 8 0.0 0.26 0.25 1.0
Mg Mg1 8 0.25 0.5 0.25 1.0
Mg Mg2 4 0.25 0.25 0.5 1.0
Mg Mg3 4 0.25 0.25 0.0 1.0
Mg Mg4 2 0.0 0.5 0.0 1.0
Mg Mg5 2 0.0 0.5 0.5 1.0
Mg Mg6 1 0.5 0.5 0.0 1.0
Mg Mg7 1 0.5 0.5 0.5 1.0
Si Si8 1 0.0 0.0 0.5 1.0
Sn Sn9 1 0.0 0.0 0.0 1.0
O O10 8 0.25 0.25 0.25 1.0
O O11 4 0.0 0.26 0.5 1.0
O O12 4 0.0 0.27 0.0 1.0
O O13 4 0.0 0.5 0.25 1.0
O O14 4 0.25 0.5 0.5 1.0
O O15 4 0.25 0.5 0.0 1.0
O O16 2 0.0 0.0 0.27 1.0
O O17 2 0.5 0.5 0.25 1.0
| data_Mg30SiSnO32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64
_cell_length_b 8.64
_cell_length_c 8.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg30SiSnO32
_chemical_formula_sum 'Mg30 Si1 Sn1 O32'
_cell_volume 642.48
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.5 0.0 1.0
Mg Mg1 1 0.0 0.5 0.5 1.0
Mg Mg2 1 0.5 0.0 0.0 1.0
Mg Mg3 1 0.5 0.0 0.5 1.0
Mg Mg4 1 0.5 0.5 0.0 1.0
Mg Mg5 1 0.5 0.5 0.5 1.0
Mg Mg6 1 0.0 0.26 0.25 1.0
Mg Mg7 1 0.0 0.26 0.75 1.0
Mg Mg8 1 0.0 0.74 0.25 1.0
Mg Mg9 1 0.0 0.74 0.75 1.0
Mg Mg10 1 0.5 0.25 0.25 1.0
Mg Mg11 1 0.5 0.25 0.75 1.0
Mg Mg12 1 0.5 0.75 0.25 1.0
Mg Mg13 1 0.5 0.75 0.75 1.0
Mg Mg14 1 0.26 0.0 0.25 1.0
Mg Mg15 1 0.26 0.0 0.75 1.0
Mg Mg16 1 0.25 0.5 0.25 1.0
Mg Mg17 1 0.25 0.5 0.75 1.0
Mg Mg18 1 0.74 0.0 0.25 1.0
Mg Mg19 1 0.74 0.0 0.75 1.0
Mg Mg20 1 0.75 0.5 0.25 1.0
Mg Mg21 1 0.75 0.5 0.75 1.0
Mg Mg22 1 0.25 0.25 0.0 1.0
Mg Mg23 1 0.25 0.25 0.5 1.0
Mg Mg24 1 0.25 0.75 0.0 1.0
Mg Mg25 1 0.25 0.75 0.5 1.0
Mg Mg26 1 0.75 0.25 0.0 1.0
Mg Mg27 1 0.75 0.25 0.5 1.0
Mg Mg28 1 0.75 0.75 0.0 1.0
Mg Mg29 1 0.75 0.75 0.5 1.0
Si Si30 1 0.0 0.0 0.5 1.0
Sn Sn31 1 0.0 0.0 0.0 1.0
O O32 1 0.27 0.0 0.0 1.0
O O33 1 0.26 0.0 0.5 1.0
O O34 1 0.25 0.5 0.0 1.0
O O35 1 0.25 0.5 0.5 1.0
O O36 1 0.73 0.0 0.0 1.0
O O37 1 0.74 0.0 0.5 1.0
O O38 1 0.75 0.5 0.0 1.0
O O39 1 0.75 0.5 0.5 1.0
O O40 1 0.25 0.25 0.25 1.0
O O41 1 0.25 0.25 0.75 1.0
O O42 1 0.25 0.75 0.25 1.0
O O43 1 0.25 0.75 0.75 1.0
O O44 1 0.75 0.25 0.25 1.0
O O45 1 0.75 0.25 0.75 1.0
O O46 1 0.75 0.75 0.25 1.0
O O47 1 0.75 0.75 0.75 1.0
O O48 1 0.0 0.0 0.27 1.0
O O49 1 0.0 0.0 0.73 1.0
O O50 1 0.0 0.5 0.25 1.0
O O51 1 0.0 0.5 0.75 1.0
O O52 1 0.5 0.0 0.25 1.0
O O53 1 0.5 0.0 0.75 1.0
O O54 1 0.5 0.5 0.25 1.0
O O55 1 0.5 0.5 0.75 1.0
O O56 1 0.0 0.27 0.0 1.0
O O57 1 0.0 0.26 0.5 1.0
O O58 1 0.0 0.73 0.0 1.0
O O59 1 0.0 0.74 0.5 1.0
O O60 1 0.5 0.25 0.0 1.0
O O61 1 0.5 0.25 0.5 1.0
O O62 1 0.5 0.75 0.0 1.0
O O63 1 0.5 0.75 0.5 1.0
| Mg
Mg 1 4.3
Mg 1 6.1 2 90
Mg 3 4.3 2 55 1 180
Mg 1 4.3 3 45 2 90
Mg 5 4.3 2 45 4 -55
Mg 2 3.0 1 45 6 -90
Mg 2 3.0 7 91 6 -90
Mg 2 3.0 1 45 7 180
Mg 2 3.0 8 89 9 0
Mg 6 3.0 5 45 4 0
Mg 6 3.0 4 45 11 180
Mg 6 3.0 5 45 11 180
Mg 6 3.0 13 90 12 180
Mg 4 3.0 11 60 3 -54
Mg 4 3.0 12 60 8 -36
Mg 7 3.0 9 46 6 -27
Mg 8 3.0 10 46 6 27
Mg 4 3.0 11 60 3 54
Mg 4 3.0 12 60 16 -109
Mg 6 3.0 13 60 11 55
Mg 6 3.0 14 60 12 -55
Mg 5 3.0 11 60 17 -71
Mg 11 3.0 12 45 17 -45
Mg 5 3.0 17 60 13 -71
Mg 18 3.0 13 30 14 90
Mg 5 3.0 11 60 21 71
Mg 12 3.0 22 60 21 35
Mg 5 3.0 13 60 21 -71
Mg 14 3.0 22 60 13 -35
Si 7 3.1 15 59 8 -36
Sn 23 3.1 7 60 15 70
O 3 2.0 15 46 23 -55
O 4 2.0 15 45 16 0
O 23 2.1 25 0 5 180
O 6 2.1 17 45 18 0
O 3 2.0 19 46 27 55
O 4 2.0 19 45 20 0
O 27 2.1 29 0 5 180
O 6 2.1 22 45 21 0
O 23 2.2 24 1 7 -46
O 24 2.2 8 45 16 -53
O 25 2.2 26 1 9 46
O 26 2.2 10 45 18 -56
O 27 2.2 28 1 19 -46
O 28 2.2 20 45 12 56
O 29 2.2 30 1 13 135
O 30 2.2 14 46 22 -55
O 31 2.0 7 46 15 -55
O 31 2.0 8 46 16 55
O 7 2.1 9 0 2 180
O 8 2.1 10 0 2 -180
O 15 2.1 19 0 4 180
O 16 2.1 20 0 4 180
O 6 2.1 13 45 21 -55
O 6 2.1 14 45 22 55
O 1 2.0 7 46 23 55
O 2 2.0 7 45 8 0
O 1 2.0 9 46 25 -55
O 2 2.0 9 45 10 0
O 23 2.1 27 0 5 -180
O 6 2.1 11 45 12 0
O 29 2.1 25 0 5 180
O 6 2.1 14 45 13 0 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.64 8.64 8.6 90 90 90 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 38 - o o 0 56 o o o 0 51 o o - 0 34 o o o 0 58 o o o 0 50 o o o 1 39 - o o 1 57 o o o 1 50 o o o 1 35 o o o 1 59 o o o 1 51 o o o 2 32 o o o 2 62 o - o 2 53 o o - 2 60 o o o 2 52 o o o 2 36 o o o 3 33 o o o 3 63 o - o 3 52 o o o 3 61 o o o 3 53 o o o 3 37 o o o 4 34 o o o 4 60 o o o 4 55 o o - 4 62 o o o 4 54 o o o 4 38 o o o 5 35 o o o 5 61 o o o 5 54 o o o 5 63 o o o 5 55 o o o 5 39 o o o 6 44 - o o 6 40 o o o 6 48 o o o 6 56 o o o 6 50 o o o 6 57 o o o 7 45 - o o 7 49 o o o 7 41 o o o 7 57 o o o 7 56 o o + 7 51 o o o 8 46 - o o 8 58 o o o 8 50 o o o 8 59 o o o 8 42 o o o 8 48 o + o 9 47 - o o 9 59 o o o 9 58 o o + 9 51 o o o 9 49 o + o 9 43 o o o 10 40 o o o 10 44 o o o 10 52 o o o 10 60 o o o 10 54 o o o 10 61 o o o 11 41 o o o 11 53 o o o 11 45 o o o 11 61 o o o 11 60 o o + 11 55 o o o 12 42 o o o 12 62 o o o 12 54 o o o 12 63 o o o 12 46 o o o 12 52 o + o 13 43 o o o 13 63 o o o 13 62 o o + 13 55 o o o 13 53 o + o 13 47 o o o 14 42 o - o 14 40 o o o 14 48 o o o 14 52 o o o 14 32 o o o 14 33 o o o 15 43 o - o 15 49 o o o 15 41 o o o 15 33 o o o 15 32 o o + 15 53 o o o 16 40 o o o 16 42 o o o 16 50 o o o 16 54 o o o 16 34 o o o 16 35 o o o 17 41 o o o 17 51 o o o 17 43 o o o 17 35 o o o 17 34 o o + 17 55 o o o 18 52 o o o 18 36 o o o 18 37 o o o 18 46 o - o 18 44 o o o 18 48 + o o 19 37 o o o 19 36 o o + 19 53 o o o 19 47 o - o 19 49 + o o 19 45 o o o 20 54 o o o 20 38 o o o 20 39 o o o 20 44 o o o 20 46 o o o 20 50 + o o 21 39 o o o 21 38 o o + 21 55 o o o 21 45 o o o 21 51 + o o 21 47 o o o 22 41 o o - 22 40 o o o 22 34 o o o 22 56 o o o 22 60 o o o 22 32 o o o 23 40 o o o 23 41 o o o 23 57 o o o 23 33 o o o 23 61 o o o 23 35 o o o 24 34 o o o 24 58 o o o 24 43 o o - 24 42 o o o 24 32 o + o 24 62 o o o 25 59 o o o 25 42 o o o 25 43 o o o 25 63 o o o 25 35 o o o 25 33 o + o 26 60 o o o 26 36 o o o 26 45 o o - 26 44 o o o 26 56 + o o 26 38 o o o 27 37 o o o 27 61 o o o 27 39 o o o 27 44 o o o 27 45 o o o 27 57 + o o 28 36 o + o 28 62 o o o 28 58 + o o 28 38 o o o 28 47 o o - 28 46 o o o 29 63 o o o 29 39 o o o 29 37 o + o 29 59 + o o 29 46 o o o 29 47 o o o 30 37 - o o 30 59 o - o 30 48 o o o 30 49 o o o 30 33 o o o 30 57 o o o 31 36 - o o 31 58 o - o 31 49 o o - 31 48 o o o 31 32 o o o 31 56 o o o | 8.6 8.6 8.6
90 90 90
Mg
0.00 0.50 0.00
Mg
0.00 0.50 0.50
Mg
0.50 0.00 0.00
Mg
0.50 0.00 0.50
Mg
0.50 0.50 0.00
Mg
0.50 0.50 0.50
Mg
0.00 0.26 0.25
Mg
0.00 0.26 0.75
Mg
0.00 0.74 0.25
Mg
0.00 0.74 0.75
Mg
0.50 0.25 0.25
Mg
0.50 0.25 0.75
Mg
0.50 0.75 0.25
Mg
0.50 0.75 0.75
Mg
0.26 0.00 0.25
Mg
0.26 0.00 0.75
Mg
0.25 0.50 0.25
Mg
0.25 0.50 0.75
Mg
0.74 0.00 0.25
Mg
0.74 0.00 0.75
Mg
0.75 0.50 0.25
Mg
0.75 0.50 0.75
Mg
0.25 0.25 0.00
Mg
0.25 0.25 0.50
Mg
0.25 0.75 0.00
Mg
0.25 0.75 0.50
Mg
0.75 0.25 0.00
Mg
0.75 0.25 0.50
Mg
0.75 0.75 0.00
Mg
0.75 0.75 0.50
Si
0.00 0.00 0.50
Sn
0.00 0.00 0.00
O
0.27 0.00 0.00
O
0.26 0.00 0.50
O
0.25 0.50 0.00
O
0.25 0.50 0.50
O
0.73 0.00 0.00
O
0.74 0.00 0.50
O
0.75 0.50 0.00
O
0.75 0.50 0.50
O
0.25 0.25 0.25
O
0.25 0.25 0.75
O
0.25 0.75 0.25
O
0.25 0.75 0.75
O
0.75 0.25 0.25
O
0.75 0.25 0.75
O
0.75 0.75 0.25
O
0.75 0.75 0.75
O
0.00 0.00 0.27
O
0.00 0.00 0.73
O
0.00 0.50 0.25
O
0.00 0.50 0.75
O
0.50 0.00 0.25
O
0.50 0.00 0.75
O
0.50 0.50 0.25
O
0.50 0.50 0.75
O
0.00 0.27 0.00
O
0.00 0.26 0.50
O
0.00 0.73 0.00
O
0.00 0.74 0.50
O
0.50 0.25 0.00
O
0.50 0.25 0.50
O
0.50 0.75 0.00
O
0.50 0.75 0.50 | mb-mp-gap-000040 | P4/mmm
Sn (1a) [O][Sn]([O])([O])[O].[O].[O]
Si (1b) [O][Si][O].[O].[O].[O].[O]
Mg (1c) [O][Mg][O].[O].[O].[O].[O]
Mg (1d) [O][Mg][O].[O].[O].[O].[O]
Mg (2e) [O][Mg][O].[O].[O].[O].[O]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
O (2g) [Si]O[Mg][Sn]([Mg])([Mg])[Mg]
O (2h) [Mg]O[Mg].[Mg][Mg][Mg].[Mg]
O (4i) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
Mg (4k) [O][Mg][O].[O].[O].[O].[O]
O (4l) [Mg]O[Mg][Mg][Mg][Sn].[Mg]
O (4m) [Mg]O[Mg].[Mg][Mg][Mg].[Si]
O (4n) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg]
O (4o) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg]
O (8r) [Mg][Mg][Mg]O[Mg][Mg][Mg]
Mg (8s) [O][Mg][O].[O].[O].[O].[O]
Mg (8t) [O][Mg][O].[O].[O].[O].[O] |
Bi6Mg12 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi | data_Mg2Bi
_symmetry_space_group_name_H-M R32
_cell_length_a 5.8
_cell_length_b 5.8
_cell_length_c 16.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 155
_chemical_formula_structural Mg2Bi
_chemical_formula_sum 'Mg12 Bi6'
_cell_volume 467.76
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'y, x, -z'
5 'x-y, -y, -z'
6 '-x, -x+y, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 'y+2/3, x+1/3, -z+1/3'
11 'x-y+2/3, -y+1/3, -z+1/3'
12 '-x+2/3, -x+y+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 'y+1/3, x+2/3, -z+2/3'
17 'x-y+1/3, -y+2/3, -z+2/3'
18 '-x+1/3, -x+y+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 9 0.0 0.34 0.0 1.0
Mg Mg1 3 0.0 0.0 0.5 1.0
Bi Bi2 6 0.0 0.0 0.16 1.0
| data_Mg2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.8
_cell_length_b 5.8
_cell_length_c 16.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Bi
_chemical_formula_sum 'Mg12 Bi6'
_cell_volume 467.76
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.34 0.0 1.0
Mg Mg1 1 0.66 0.66 0.0 1.0
Mg Mg2 1 0.33 0.67 0.17 1.0
Mg Mg3 1 0.34 0.0 0.0 1.0
Mg Mg4 1 0.67 0.67 0.33 1.0
Mg Mg5 1 0.33 1.0 0.33 1.0
Mg Mg6 1 0.0 0.0 0.5 1.0
Mg Mg7 1 0.0 0.33 0.33 1.0
Mg Mg8 1 0.33 0.0 0.67 1.0
Mg Mg9 1 1.0 0.33 0.67 1.0
Mg Mg10 1 0.67 0.33 0.83 1.0
Mg Mg11 1 0.67 0.67 0.67 1.0
Bi Bi12 1 0.67 0.33 0.17 1.0
Bi Bi13 1 0.0 0.0 0.16 1.0
Bi Bi14 1 0.33 0.67 0.5 1.0
Bi Bi15 1 0.67 0.33 0.5 1.0
Bi Bi16 1 0.0 0.0 0.84 1.0
Bi Bi17 1 0.33 0.67 0.83 1.0
| Mg
Mg 1 3.3
Mg 2 3.3 1 60
Mg 2 3.3 1 61 3 110
Mg 3 3.3 2 109 1 145
Mg 3 3.3 5 61 1 150
Mg 5 4.7 6 90 3 -105
Mg 3 3.3 7 17 5 -143
Mg 7 3.3 8 146 5 25
Mg 9 3.3 7 121 5 -12
Mg 9 3.3 10 60 7 -141
Mg 11 3.3 10 61 9 -71
Bi 5 3.3 2 36 4 30
Bi 4 3.3 1 59 8 20
Bi 12 3.3 5 36 8 -30
Bi 5 3.3 12 36 9 -30
Bi 9 3.3 11 61 12 -110
Bi 12 3.3 11 61 17 54 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi 5.8 5.8 16.08 90 90 120 | Bi Bi Mg Mg Mg Mg 0 1 + + o 0 1 + o o 0 1 o + o 0 5 o o + 0 5 o o o 0 3 + + - 0 3 o + o 0 4 o + o 0 4 + o o 0 4 o o o 0 2 o + - 0 2 o o o 1 3 o o o 1 3 o o - 1 4 o o o 1 4 o - o 1 4 - o o 1 2 o o - 1 2 - o o 1 5 - o o 1 5 - - + 2 4 o o + 2 4 o o o 2 5 o o + 2 5 o - + 2 5 - o + 2 3 o + o 2 3 + o o 2 3 o o o 3 4 o o o 3 4 o - + 3 5 - o + 3 5 o - + 3 5 - - + 4 5 o o o 4 5 - o + | 5.8 5.8 16.1
90 90 119
Mg
0.00 0.34 0.00
Mg
0.66 0.66 0.00
Mg
0.33 0.67 0.17
Mg
0.34 0.00 0.00
Mg
0.67 0.67 0.33
Mg
0.33 1.00 0.33
Mg
0.00 0.00 0.50
Mg
0.00 0.33 0.33
Mg
0.33 0.00 0.67
Mg
1.00 0.33 0.67
Mg
0.67 0.33 0.83
Mg
0.67 0.67 0.67
Bi
0.67 0.33 0.17
Bi
0.00 0.00 0.16
Bi
0.33 0.67 0.50
Bi
0.67 0.33 0.50
Bi
0.00 0.00 0.84
Bi
0.33 0.67 0.83 | mb-mp-gap-000042 | R32
Mg (3b) [Mg]1[Bi]2[Bi]1[Mg]2.[Bi]1[Mg][Bi]([Mg]1)[Bi]1[Mg][Bi][Mg]1.[Mg]
Bi (6c) [Mg][Bi][Mg][Bi]([Mg][Bi][Mg])[Mg][Bi][Mg].[Mg].[Mg].[Mg]
Mg (9d) [Mg]1[Bi]2[Mg][Bi]1[Mg]2.[Mg][Bi][Mg].[Mg][Bi][Mg].[Mg].[Mg] |
Be12O48Sb8Si12 | Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Be3Si3(SbO6)2
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 8.28
_cell_length_b 8.26
_cell_length_c 16.47
_cell_angle_alpha 90.0
_cell_angle_beta 119.3
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural Be3Si3(SbO6)2
_chemical_formula_sum 'Be12 Si12 Sb8 O48'
_cell_volume 983.2
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 4 0.01 0.66 0.6 1.0
Be Be1 4 0.31 0.66 0.92 1.0
Be Be2 4 0.33 0.15 0.76 1.0
Si Si3 4 0.02 0.21 0.09 1.0
Si Si4 4 0.31 0.22 0.42 1.0
Si Si5 4 0.33 0.73 0.26 1.0
Sb Sb6 4 0.33 0.55 0.58 1.0
Sb Sb7 4 0.35 0.5 0.09 1.0
O O8 4 0.09 0.74 0.52 1.0
O O9 4 0.11 0.02 0.11 1.0
O O10 4 0.11 0.74 0.19 1.0
O O11 4 0.13 0.73 0.38 1.0
O O12 4 0.21 0.16 0.96 1.0
O O13 4 0.21 0.17 0.64 1.0
O O14 4 0.26 0.24 0.31 1.0
O O15 4 0.28 0.03 0.45 1.0
O O16 4 0.39 0.54 0.29 1.0
O O17 4 0.41 0.66 0.86 1.0
O O18 4 0.44 0.71 0.71 1.0
O O19 4 0.46 0.73 0.03 1.0
| data_Be3Si3(SbO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26
_cell_length_b 8.28
_cell_length_c 14.37
_cell_angle_alpha 90.87
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Si3(SbO6)2
_chemical_formula_sum 'Be12 Si12 Sb8 O48'
_cell_volume 983.2
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.85 0.93 0.76 1.0
Be Be1 1 0.66 0.92 0.4 1.0
Be Be2 1 0.16 0.58 0.1 1.0
Be Be3 1 0.34 0.08 0.6 1.0
Be Be4 1 0.84 0.42 0.9 1.0
Be Be5 1 0.16 0.61 0.42 1.0
Be Be6 1 0.66 0.89 0.08 1.0
Be Be7 1 0.84 0.39 0.58 1.0
Be Be8 1 0.34 0.11 0.92 1.0
Be Be9 1 0.65 0.43 0.26 1.0
Be Be10 1 0.15 0.07 0.24 1.0
Be Be11 1 0.35 0.57 0.74 1.0
Si Si12 1 0.23 0.93 0.76 1.0
Si Si13 1 0.73 0.57 0.74 1.0
Si Si14 1 0.77 0.07 0.24 1.0
Si Si15 1 0.27 0.43 0.26 1.0
Si Si16 1 0.72 0.11 0.92 1.0
Si Si17 1 0.22 0.39 0.58 1.0
Si Si18 1 0.28 0.89 0.08 1.0
Si Si19 1 0.78 0.61 0.42 1.0
Si Si20 1 0.21 0.43 0.91 1.0
Si Si21 1 0.71 0.07 0.59 1.0
Si Si22 1 0.79 0.57 0.09 1.0
Si Si23 1 0.29 0.93 0.41 1.0
Sb Sb24 1 0.5 0.24 0.09 1.0
Sb Sb25 1 0.0 0.74 0.59 1.0
Sb Sb26 1 0.5 0.76 0.91 1.0
Sb Sb27 1 1.0 0.26 0.41 1.0
Sb Sb28 1 0.55 0.25 0.42 1.0
Sb Sb29 1 0.05 0.25 0.08 1.0
Sb Sb30 1 0.45 0.75 0.58 1.0
Sb Sb31 1 0.95 0.75 0.92 1.0
O O32 1 0.16 0.75 0.04 1.0
O O33 1 0.04 0.9 0.79 1.0
O O34 1 0.54 0.6 0.71 1.0
O O35 1 0.96 0.1 0.21 1.0
O O36 1 0.46 0.4 0.29 1.0
O O37 1 0.53 0.17 0.95 1.0
O O38 1 0.03 0.33 0.55 1.0
O O39 1 0.47 0.83 0.05 1.0
O O40 1 0.97 0.67 0.45 1.0
O O41 1 0.02 0.5 0.89 1.0
O O42 1 0.52 1.0 0.61 1.0
O O43 1 0.98 0.5 0.11 1.0
O O44 1 0.17 0.07 0.36 1.0
O O45 1 0.67 0.43 0.14 1.0
O O46 1 0.83 0.93 0.64 1.0
O O47 1 0.33 0.57 0.86 1.0
O O48 1 0.66 0.75 0.46 1.0
O O49 1 0.48 0.0 0.39 1.0
O O50 1 0.34 0.25 0.54 1.0
O O51 1 0.84 0.25 0.96 1.0
O O52 1 0.74 0.07 0.48 1.0
O O53 1 0.66 0.06 0.14 1.0
O O54 1 0.84 0.56 0.64 1.0
O O55 1 0.34 0.94 0.86 1.0
O O56 1 0.74 0.42 0.81 1.0
O O57 1 0.24 0.08 0.69 1.0
O O58 1 0.26 0.58 0.19 1.0
O O59 1 0.76 0.92 0.31 1.0
O O60 1 0.74 0.05 0.81 1.0
O O61 1 0.24 0.45 0.69 1.0
O O62 1 0.26 0.95 0.19 1.0
O O63 1 0.76 0.55 0.31 1.0
O O64 1 0.23 0.25 0.88 1.0
O O65 1 0.73 0.25 0.62 1.0
O O66 1 0.77 0.75 0.12 1.0
O O67 1 0.27 0.75 0.38 1.0
O O68 1 0.79 0.74 0.79 1.0
O O69 1 0.29 0.76 0.71 1.0
O O70 1 0.21 0.26 0.21 1.0
O O71 1 0.71 0.24 0.29 1.0
O O72 1 0.73 0.93 0.97 1.0
O O73 1 0.23 0.57 0.53 1.0
O O74 1 0.27 0.07 0.03 1.0
O O75 1 0.77 0.43 0.47 1.0
O O76 1 0.76 0.57 0.98 1.0
O O77 1 0.26 0.93 0.52 1.0
O O78 1 0.24 0.43 0.02 1.0
O O79 1 0.16 0.44 0.36 1.0
| Be
Be 1 5.3
Be 2 6.6 1 145
Be 2 8.0 3 70 1 20
Be 1 4.8 4 51 2 -160
Be 3 4.7 2 47 4 38
Be 2 4.7 3 47 6 180
Be 5 4.7 4 47 1 -50
Be 4 4.7 5 47 8 -180
Be 2 4.5 7 60 3 57
Be 3 4.8 10 64 6 -75
Be 4 4.5 9 60 5 -57
Si 12 3.2 1 73 6 -79
Si 5 2.8 8 35 12 -38
Si 10 3.2 11 73 8 79
Si 3 2.8 6 35 10 38
Si 5 2.8 9 38 14 -125
Si 4 2.8 12 38 6 -19
Si 3 2.8 7 38 16 125
Si 2 2.8 10 38 8 19
Si 9 2.8 12 37 18 -118
Si 8 2.8 4 37 14 123
Si 7 2.8 10 37 20 118
Si 6 2.8 2 37 16 -123
Sb 10 3.1 16 66 15 53
Sb 6 3.0 18 68 13 -35
Sb 12 3.1 14 66 13 -53
Sb 8 3.0 20 68 15 35
Sb 10 2.9 22 21 4 -6
Sb 3 2.9 11 35 16 -179
Sb 12 2.9 24 21 2 6
Sb 5 2.9 1 35 14 179
O 3 1.6 19 32 16 173
O 13 1.6 26 67 12 -109
O 14 1.6 12 20 31 -7
O 15 1.6 28 67 10 109
O 16 1.6 10 20 29 7
O 17 1.7 9 24 5 46
O 18 1.7 6 80 4 -85
O 19 1.7 7 24 33 -15
O 20 1.7 8 80 2 85
O 21 1.7 12 95 34 32
O 31 2.2 2 67 13 -23
O 23 1.7 10 95 36 -32
O 11 1.7 16 86 29 44
O 23 1.7 10 31 25 -1
O 1 1.7 43 48 14 91
O 21 1.7 12 31 27 1
O 2 1.6 20 32 31 4
O 29 2.2 45 47 4 83
O 4 1.6 18 32 29 -4
O 5 1.6 17 32 38 109
O 22 1.7 29 43 50 66
O 15 1.7 25 30 36 -87
O 8 1.7 14 32 35 110
O 13 1.7 27 30 34 87
O 5 1.5 14 26 52 -6
O 4 1.5 51 117 18 -8
O 3 1.5 16 26 33 6
O 2 1.5 49 117 20 8
O 17 1.6 52 119 38 132
O 12 1.6 18 23 48 -9
O 19 1.6 33 119 40 -132
O 10 1.6 20 23 46 9
O 9 1.5 21 26 42 49
O 8 1.5 22 26 53 153
O 7 1.5 23 26 44 -49
O 6 1.5 24 26 59 19
O 14 1.7 1 23 32 21
O 13 1.7 12 23 31 21
O 16 1.7 11 23 30 -21
O 15 1.7 10 23 29 -21
O 32 2.5 27 44 69 124
O 6 1.7 18 25 31 -14
O 30 2.5 25 44 71 -124
O 8 1.7 20 25 29 14
O 5 1.7 32 53 57 -105
O 24 1.7 31 43 43 -66
O 3 1.7 30 53 59 105
O 6 1.7 16 32 71 13 | Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.26 8.28 14.37 90 90 90 | Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 68 o o o 0 46 o o o 0 60 o + o 0 33 + o o 1 48 o o o 1 49 o + o 1 59 o o o 1 52 o + o 2 43 - o o 2 32 o o o 2 78 o o o 2 58 o o o 3 77 o - o 3 57 o o o 3 42 o - o 3 50 o o o 4 56 o o o 4 76 o o o 4 51 o o o 4 41 + o o 5 79 o o o 5 40 - o o 5 73 o o o 5 67 o o o 6 39 o o o 6 53 o + o 6 66 o o o 6 72 o o - 7 65 o o o 7 75 o o o 7 38 + o o 7 54 o o o 8 74 o o + 8 64 o o o 8 55 o - o 8 37 o o o 9 36 o o o 9 71 o o o 9 45 o o o 9 63 o o o 10 35 - o o 10 62 o - o 10 44 o o o 10 70 o o o 11 61 o o o 11 47 o o o 11 69 o o o 11 34 o o o 12 33 o o o 12 69 o o o 12 57 o + o 12 55 o o o 13 34 o o o 13 54 o o o 13 56 o o o 13 68 o o o 14 53 o o o 14 59 o - o 14 71 o o o 14 35 o o o 15 70 o o o 15 58 o o o 15 79 o o o 15 36 o o o 16 37 o o o 16 60 o o o 16 72 o - o 16 51 o o o 17 38 o o o 17 50 o o o 17 73 o o o 17 61 o o o 18 32 o o o 18 74 o + o 18 62 o o o 18 39 o o o 19 63 o o o 19 75 o o o 19 48 o o o 19 40 o o o 20 41 o o o 20 64 o o o 20 47 o o o 20 78 o o + 21 42 o - o 21 52 o o o 21 46 o - o 21 65 o o o 22 76 o o - 22 45 o o o 22 66 o o o 22 43 o o o 23 67 o o o 23 44 o + o 23 77 o o o 23 49 o + o 24 74 o o o 24 37 o o - 24 53 o o o 24 45 o o o 25 40 - o o 25 54 - o o 25 46 - o o 25 73 o o o 26 47 o o o 26 55 o o o 26 39 o o + 26 72 o o o 27 75 o o o 27 44 + o o 27 79 + o o 27 38 + o o 28 49 o o o 28 36 o o o 28 50 o o o 28 71 o o o 28 52 o o o 28 75 o o o 29 51 - o - 29 35 - o o 29 43 - o o 29 74 o o o 29 78 o o o 29 70 o o o 30 73 o o o 30 77 o o o 30 69 o o o 30 48 o o o 30 34 o o o 30 42 o o o 31 68 o o o 31 76 o o o 31 72 o o o 31 41 + o o 31 33 + o o 31 32 + o + | 8.3 8.3 14.4
90 90 90
Be
0.85 0.93 0.76
Be
0.66 0.92 0.40
Be
0.16 0.58 0.10
Be
0.34 0.08 0.60
Be
0.84 0.42 0.90
Be
0.16 0.61 0.42
Be
0.66 0.89 0.08
Be
0.84 0.39 0.58
Be
0.34 0.11 0.92
Be
0.65 0.43 0.26
Be
0.15 0.07 0.24
Be
0.35 0.57 0.74
Si
0.23 0.93 0.76
Si
0.73 0.57 0.74
Si
0.77 0.07 0.24
Si
0.27 0.43 0.26
Si
0.72 0.11 0.92
Si
0.22 0.39 0.58
Si
0.28 0.89 0.08
Si
0.78 0.61 0.42
Si
0.21 0.43 0.91
Si
0.71 0.07 0.59
Si
0.79 0.57 0.09
Si
0.29 0.93 0.41
Sb
0.50 0.24 0.09
Sb
0.00 0.74 0.59
Sb
0.50 0.76 0.91
Sb
1.00 0.26 0.41
Sb
0.55 0.25 0.42
Sb
0.05 0.25 0.08
Sb
0.45 0.75 0.58
Sb
0.95 0.75 0.92
O
0.16 0.75 0.04
O
0.04 0.90 0.79
O
0.54 0.60 0.71
O
0.96 0.10 0.21
O
0.46 0.40 0.29
O
0.53 0.17 0.95
O
0.03 0.33 0.55
O
0.47 0.83 0.05
O
0.97 0.67 0.45
O
0.02 0.50 0.89
O
0.52 1.00 0.61
O
0.98 0.50 0.11
O
0.17 0.07 0.36
O
0.67 0.43 0.14
O
0.83 0.93 0.64
O
0.33 0.57 0.86
O
0.66 0.75 0.46
O
0.48 0.00 0.39
O
0.34 0.25 0.54
O
0.84 0.25 0.96
O
0.74 0.07 0.48
O
0.66 0.06 0.14
O
0.84 0.56 0.64
O
0.34 0.94 0.86
O
0.74 0.42 0.81
O
0.24 0.08 0.69
O
0.26 0.58 0.19
O
0.76 0.92 0.31
O
0.74 0.05 0.81
O
0.24 0.45 0.69
O
0.26 0.95 0.19
O
0.76 0.55 0.31
O
0.23 0.25 0.88
O
0.73 0.25 0.62
O
0.77 0.75 0.12
O
0.27 0.75 0.38
O
0.79 0.74 0.79
O
0.29 0.76 0.71
O
0.21 0.26 0.21
O
0.71 0.24 0.29
O
0.73 0.93 0.97
O
0.23 0.57 0.53
O
0.27 0.07 0.03
O
0.77 0.43 0.47
O
0.76 0.57 0.98
O
0.26 0.93 0.52
O
0.24 0.43 0.02
O
0.16 0.44 0.36 | mb-mp-gap-000045 | P2_1/c
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
Be (4e) [O][Be][O].[O].[O]
Be (4e) [O][Be][O].[O].[O]
Be (4e) [O][Be][O].[O].[O]
Sb (4e) [O][Sb]([O])[O].[O].[O].[O]
Sb (4e) [O][Sb]([O])[O].[O].[O].[O]
Si (4e) [O][Si]([O])([O])[O]
Si (4e) [O][Si]([O])([O])[O]
Si (4e) [O][Si]([O])([O])[O] |
Mg12Si8 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si | data_Mg3Si2
_symmetry_space_group_name_H-M C2/c
_cell_length_a 7.82
_cell_length_b 7.3
_cell_length_c 6.87
_cell_angle_alpha 90.0
_cell_angle_beta 104.26
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Mg3Si2
_chemical_formula_sum 'Mg12 Si8'
_cell_volume 380.08
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 8 0.19 0.05 0.98 1.0
Mg Mg1 4 0.0 0.34 0.25 1.0
Si Si2 8 0.12 0.28 0.66 1.0
| data_Mg3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.74
_cell_length_b 5.35
_cell_length_c 5.35
_cell_angle_alpha 93.88
_cell_angle_beta 79.58
_cell_angle_gamma 100.32
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si2
_chemical_formula_sum 'Mg12 Si8'
_cell_volume 380.08
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.01 0.36 0.24 1.0
Mg Mg1 1 0.99 0.64 0.76 1.0
Mg Mg2 1 0.13 0.16 0.66 1.0
Mg Mg3 1 0.87 0.84 0.34 1.0
Mg Mg4 1 0.74 0.74 0.86 1.0
Mg Mg5 1 0.26 0.26 0.14 1.0
Mg Mg6 1 0.51 0.36 0.24 1.0
Mg Mg7 1 0.49 0.64 0.76 1.0
Mg Mg8 1 0.63 0.16 0.66 1.0
Mg Mg9 1 0.37 0.84 0.34 1.0
Mg Mg10 1 0.24 0.74 0.86 1.0
Mg Mg11 1 0.76 0.26 0.14 1.0
Si Si12 1 0.17 0.66 0.4 1.0
Si Si13 1 0.83 0.34 0.6 1.0
Si Si14 1 0.08 0.9 0.16 1.0
Si Si15 1 0.92 0.1 0.84 1.0
Si Si16 1 0.67 0.66 0.4 1.0
Si Si17 1 0.33 0.34 0.6 1.0
Si Si18 1 0.58 0.9 0.16 1.0
Si Si19 1 0.42 0.1 0.84 1.0
| Mg
Mg 1 14.1
Mg 1 3.3 2 42
Mg 2 3.3 3 53 1 0
Mg 4 3.1 2 66 3 29
Mg 3 3.1 1 66 5 -40
Mg 6 3.5 5 22 3 -146
Mg 7 3.1 5 43 6 0
Mg 7 3.3 8 64 5 46
Mg 8 3.3 7 64 6 -46
Mg 10 3.1 3 46 8 -66
Mg 9 3.1 4 46 7 66
Si 1 2.7 11 23 10 -22
Si 2 2.7 12 23 9 22
Si 13 2.4 1 68 10 99
Si 14 2.4 2 68 9 -99
Si 7 2.7 5 23 4 -22
Si 8 2.7 6 23 3 22
Si 17 2.4 10 36 7 108
Si 18 2.4 9 36 8 -108 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si 13.74 5.35 5.35 93 79 100 | Mg Mg Mg Mg Mg Mg Si Si Si Si 0 9 o + + 0 7 o o + 0 3 - o + 0 3 o o + 0 1 o + + 0 1 o o + 0 2 o + o 0 2 o o o 0 8 - o o 0 8 o o o 0 6 o o o 1 7 o o o 1 9 o o o 1 9 + o o 1 3 o o o 1 3 o - o 1 2 o o - 1 2 + o - 1 6 o o - 1 8 o - - 2 8 - o o 2 8 - - o 2 9 o o + 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o o o 2 5 o o o 2 5 o - o 2 7 o o o 3 4 o + o 3 4 o o o 3 6 o o o 3 5 o o o 3 5 + o o 3 7 o o o 3 7 + o o 3 9 + + o 3 9 + o o 3 8 o o - 4 6 o o o 4 6 o - o 4 5 + - o 4 5 o - o 4 8 o - o 4 7 o o o 4 9 + o o 5 8 - o o 5 6 o o o 5 9 o + o 5 7 o + o 5 7 o o o 6 8 o o o 7 9 o o o | 13.7 5.3 5.3
93 79 100
Mg
0.01 0.36 0.24
Mg
0.99 0.64 0.76
Mg
0.13 0.16 0.66
Mg
0.87 0.84 0.34
Mg
0.74 0.74 0.86
Mg
0.26 0.26 0.14
Mg
0.51 0.36 0.24
Mg
0.49 0.64 0.76
Mg
0.63 0.16 0.66
Mg
0.37 0.84 0.34
Mg
0.24 0.74 0.86
Mg
0.76 0.26 0.14
Si
0.17 0.66 0.40
Si
0.83 0.34 0.60
Si
0.08 0.90 0.16
Si
0.92 0.10 0.84
Si
0.67 0.66 0.40
Si
0.33 0.34 0.60
Si
0.58 0.90 0.16
Si
0.42 0.10 0.84 | mb-mp-gap-000065 | C2/c
Mg (4e) [Mg]1[Si]2[Mg][Si@]34[Mg][Si]5[Si]1[Mg][Si@@]([Mg]2)([Mg]4)[Mg][Si]([Mg]5)[Mg]3
Si (8f) [Mg][Mg][Si]12([Mg][Mg])([Mg][Mg]1)[Mg][Si]2[Mg]
Mg (8f) [Mg][Si][Mg][Si]([Si]([Mg][Si][Mg])[Mg])[Mg][Si].[Mg] |
Ce8Se16 | Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se | data_CeSe2
_symmetry_space_group_name_H-M I4_1
_cell_length_a 13.28
_cell_length_b 13.28
_cell_length_c 8.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 80
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce16 Se32'
_cell_volume 1558.68
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x+1/2, z+1/4'
3 '-x+1/2, -y+1/2, z+1/2'
4 'y+1/2, -x, z+3/4'
5 'x+1/2, y+1/2, z+1/2'
6 '-y+1/2, x, z+3/4'
7 '-x, -y, z'
8 'y, -x+1/2, z+1/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 8 0.0 0.25 0.75 1.0
Ce Ce1 8 0.0 0.75 0.25 1.0
Se Se2 8 0.1 0.15 0.01 1.0
Se Se3 8 0.1 0.65 1.0 1.0
Se Se4 8 0.1 0.16 0.5 1.0
Se Se5 8 0.1 0.65 0.51 1.0
| data_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84
_cell_length_b 10.38
_cell_length_c 10.38
_cell_angle_alpha 79.55
_cell_angle_beta 64.79
_cell_angle_gamma 64.79
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce8 Se16'
_cell_volume 779.34
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.24 0.25 0.75 1.0
Ce Ce1 1 0.25 0.75 0.25 1.0
Ce Ce2 1 0.25 0.25 0.25 1.0
Ce Ce3 1 0.75 0.75 0.75 1.0
Ce Ce4 1 0.75 0.25 0.74 1.0
Ce Ce5 1 0.75 0.75 0.26 1.0
Ce Ce6 1 0.75 0.24 0.25 1.0
Ce Ce7 1 0.25 0.76 0.75 1.0
Se Se8 1 0.59 0.06 0.25 1.0
Se Se9 1 0.9 0.94 0.75 1.0
Se Se10 1 0.4 0.75 0.44 1.0
Se Se11 1 0.59 0.25 0.56 1.0
Se Se12 1 0.4 0.95 0.75 1.0
Se Se13 1 0.1 0.05 0.25 1.0
Se Se14 1 0.1 0.25 0.55 1.0
Se Se15 1 0.9 0.75 0.45 1.0
Se Se16 1 0.9 0.44 0.25 1.0
Se Se17 1 0.59 0.56 0.75 1.0
Se Se18 1 0.09 0.75 0.06 1.0
Se Se19 1 0.9 0.25 0.94 1.0
Se Se20 1 0.4 0.25 0.94 1.0
Se Se21 1 0.6 0.75 0.06 1.0
Se Se22 1 0.41 0.44 0.25 1.0
Se Se23 1 0.09 0.56 0.75 1.0
| Ce
Ce 1 6.6
Ce 2 5.1 1 51
Ce 1 8.1 2 66 3 150
Ce 1 4.4 4 35 2 127
Ce 2 4.4 4 35 5 -105
Ce 3 4.4 5 35 1 -179
Ce 4 4.4 6 64 2 -2
Se 7 2.8 3 39 1 90
Se 4 2.9 6 108 8 -136
Se 6 2.8 2 39 8 0
Se 5 2.8 1 39 7 0
Se 8 2.9 4 40 11 -91
Se 3 2.9 9 100 1 -106
Se 1 2.9 3 25 9 -137
Se 6 2.9 4 26 10 43
Se 7 2.9 6 25 12 -92
Se 4 2.9 8 40 5 0
Se 2 2.9 3 71 11 -178
Se 5 2.9 18 90 4 40
Se 1 2.9 5 39 12 180
Se 2 2.9 6 39 11 180
Se 3 2.9 7 39 2 1
Se 8 2.9 1 25 21 -138 | Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 8.84 10.38 10.38 79 64 64 | Ce Ce Se Se Se Se 0 5 + o - 0 5 o o - 0 4 + o o 0 4 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 2 - o o 1 5 o o o 1 3 o - o 1 3 - - o 1 4 o - o | 8.8 10.4 10.4
79 64 64
Ce
0.24 0.25 0.75
Ce
0.25 0.75 0.25
Ce
0.25 0.25 0.25
Ce
0.75 0.75 0.75
Ce
0.75 0.25 0.74
Ce
0.75 0.75 0.26
Ce
0.75 0.24 0.25
Ce
0.25 0.76 0.75
Se
0.59 0.06 0.25
Se
0.90 0.94 0.75
Se
0.40 0.75 0.44
Se
0.59 0.25 0.56
Se
0.40 0.95 0.75
Se
0.10 0.05 0.25
Se
0.10 0.25 0.55
Se
0.90 0.75 0.45
Se
0.90 0.44 0.25
Se
0.59 0.56 0.75
Se
0.09 0.75 0.06
Se
0.90 0.25 0.94
Se
0.40 0.25 0.94
Se
0.60 0.75 0.06
Se
0.41 0.44 0.25
Se
0.09 0.56 0.75 | mb-mp-gap-000070 | I4_1
Se (4b) [Ce]1[Se][Ce][Se]1.[Ce]
Se (4b) [Ce]1[Se][Ce][Se]1.[Ce]
Se (4b) [Ce]1[Se][Ce][Se]1.[Ce]
Se (4b) [Ce][Se][Ce].[Ce]
Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se] |
Sn4Zr4 | Zr Zr Zr Zr Sn Sn Sn Sn | data_ZrSn
_symmetry_space_group_name_H-M Pnma
_cell_length_a 5.8
_cell_length_b 5.26
_cell_length_c 5.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural ZrSn
_chemical_formula_sum 'Zr4 Sn4'
_cell_volume 182.42
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 4 0.1 0.25 0.88 1.0
Sn Sn1 4 0.11 0.25 0.38 1.0
| data_ZrSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.8
_cell_length_b 5.26
_cell_length_c 5.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSn
_chemical_formula_sum 'Zr4 Sn4'
_cell_volume 182.42
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.1 0.25 0.88 1.0
Zr Zr1 1 0.6 0.25 0.62 1.0
Zr Zr2 1 0.4 0.75 0.38 1.0
Zr Zr3 1 0.9 0.75 0.12 1.0
Sn Sn4 1 0.11 0.25 0.38 1.0
Sn Sn5 1 0.61 0.25 0.12 1.0
Sn Sn6 1 0.39 0.75 0.88 1.0
Sn Sn7 1 0.89 0.75 0.62 1.0
| Zr
Zr 1 3.3
Zr 2 3.3 1 83
Zr 3 3.3 2 83 1 180
Sn 1 3.0 3 46 2 -90
Sn 2 3.0 4 46 5 49
Sn 3 3.0 1 46 2 -90
Sn 4 3.0 2 46 3 90 | Zr Zr Zr Zr Sn Sn Sn Sn 5.8 5.26 5.97 90 90 90 | Zr Zr Zr Zr Sn Sn Sn Sn 0 7 - - o 0 7 - o o 0 3 - - + 0 3 - o + 0 1 - o o 0 1 o o o 0 5 - o + 0 5 o o + 0 6 o - o 0 6 o o o 0 4 o o o 0 4 o o + 1 2 o - o 1 2 o o o 1 6 o - o 1 6 o o o 1 4 o o o 1 4 + o o 1 7 o - o 1 7 o o o 1 5 o o o 1 5 o o + 2 4 o o o 2 4 o + o 2 6 o o - 2 6 o o o 2 3 - o o 2 3 o o o 2 7 - o o 2 7 o o o 2 5 o o o 2 5 o + o 3 5 o o o 3 5 o + o 3 7 o o - 3 7 o o o 3 6 o o - 3 6 + o - 3 4 + o o 3 4 + + o 4 7 - - o 4 7 - o o 4 5 - o o 4 5 o o o 5 6 o - - 5 6 o o - 6 7 - o o 6 7 o o o | 5.8 5.3 6.0
90 90 90
Zr
0.10 0.25 0.88
Zr
0.60 0.25 0.62
Zr
0.40 0.75 0.38
Zr
0.90 0.75 0.12
Sn
0.11 0.25 0.38
Sn
0.61 0.25 0.12
Sn
0.39 0.75 0.88
Sn
0.89 0.75 0.62 | mb-mp-gap-000072 | Pnma
Zr (4c) [Sn][Zr@@]12[Sn]3[Zr@]45[Sn][Zr@@]67[Sn]1[Zr]1893[Sn]2[Zr]1([Sn]4)([Sn@]568)[Sn]79
Sn (4c) [Zr]1234[Zr@]56[Sn@@]71[Zr@]18[Sn@@]96[Zr@]6%10[Sn@@]25[Zr]256[Sn@@]63[Zr]371[Zr@@]42[Sn@@]53[Zr]89%106 |
Mg6Sb6 | Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb | data_MgSb
_symmetry_space_group_name_H-M Cm
_cell_length_a 11.46
_cell_length_b 3.27
_cell_length_c 8.31
_cell_angle_alpha 90.0
_cell_angle_beta 104.58
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural MgSb
_chemical_formula_sum 'Mg6 Sb6'
_cell_volume 301.6
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 2 0.22 0.0 0.04 1.0
Mg Mg1 2 0.34 0.0 0.68 1.0
Mg Mg2 2 0.5 0.5 0.38 1.0
Sb Sb3 2 0.1 0.5 0.71 1.0
Sb Sb4 2 0.23 0.5 0.36 1.0
Sb Sb5 2 0.44 0.5 0.0 1.0
| data_MgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46
_cell_length_b 3.27
_cell_length_c 8.31
_cell_angle_alpha 90.0
_cell_angle_beta 104.58
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSb
_chemical_formula_sum 'Mg6 Sb6'
_cell_volume 301.6
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.34 0.0 0.68 1.0
Mg Mg1 1 0.5 0.5 0.38 1.0
Mg Mg2 1 0.22 0.0 0.04 1.0
Mg Mg3 1 0.84 0.5 0.68 1.0
Mg Mg4 1 1.0 0.0 0.38 1.0
Mg Mg5 1 0.72 0.5 0.04 1.0
Sb Sb6 1 0.94 0.0 0.0 1.0
Sb Sb7 1 0.1 0.5 0.71 1.0
Sb Sb8 1 0.23 0.5 0.36 1.0
Sb Sb9 1 0.44 0.5 0.0 1.0
Sb Sb10 1 0.6 0.0 0.71 1.0
Sb Sb11 1 0.73 0.0 0.36 1.0
| Mg
Mg 1 3.8
Mg 2 4.1 1 82
Mg 2 4.0 1 99 3 -153
Mg 4 3.8 2 99 1 128
Mg 5 4.1 2 46 4 -142
Sb 5 3.0 6 49 4 -178
Sb 1 3.2 2 112 3 -76
Sb 2 3.0 1 53 3 44
Sb 2 3.0 3 49 6 23
Sb 1 3.0 2 53 4 -17
Sb 5 3.0 4 53 6 -44 | Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb 11.46 3.27 8.31 90 104 90 | Mg Mg Mg Sb Sb Sb 0 5 + o o 0 5 o o o 0 4 + o o 0 4 o o o 0 4 o - o 0 2 o o - 0 0 + o o 0 3 + o - 0 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 - - o 1 1 + o o 1 4 o - o 1 4 - - o 2 4 + o + 2 4 o o + 2 3 + + o 2 3 + o o 2 3 o o o 2 5 + o o 2 5 o o o 2 2 + o o 3 3 + o o 4 4 + o o 4 5 o o o 5 5 + o o | 11.5 3.3 8.3
90 104 90
Mg
0.34 0.00 0.68
Mg
0.50 0.50 0.38
Mg
0.22 0.00 0.04
Mg
0.84 0.50 0.68
Mg
1.00 0.00 0.38
Mg
0.72 0.50 0.04
Sb
0.94 0.00 0.00
Sb
0.10 0.50 0.71
Sb
0.23 0.50 0.36
Sb
0.44 0.50 0.00
Sb
0.60 0.00 0.71
Sb
0.73 0.00 0.36 | mb-mp-gap-000075 | Cm
Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg]
Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg]
Sb (2a) [Mg][Sb][Mg][Sb]([Mg][Sb][Mg])[Mg].[Mg]
Mg (2a) [Sb][Mg][Sb].[Sb][Mg][Sb].[Sb][Mg][Sb]
Mg (2a) [Sb][Mg][Sb]1[Mg][Sb]([Mg]1)[Mg][Sb].[Sb].[Sb].[Sb]
Mg (2a) [Sb][Mg][Sb][Mg][Sb][Mg][Sb][Mg][Sb].[Sb].[Sb] |
Ca4S44Sn20 | Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S | data_CaSn5S11
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 9.79
_cell_length_b 17.3
_cell_length_c 12.98
_cell_angle_alpha 90.0
_cell_angle_beta 130.79
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural CaSn5S11
_chemical_formula_sum 'Ca4 Sn20 S44'
_cell_volume 1665.03
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.12 0.57 0.78 1.0
Sn Sn1 4 0.03 0.17 0.17 1.0
Sn Sn2 4 0.23 0.67 0.2 1.0
Sn Sn3 4 0.28 0.17 0.56 1.0
Sn Sn4 4 0.48 0.67 0.58 1.0
Sn Sn5 4 0.49 0.01 0.26 1.0
S S6 4 0.01 0.24 0.99 1.0
S S7 4 0.03 0.09 0.35 1.0
S S8 4 0.18 0.05 0.16 1.0
S S9 4 0.23 0.75 0.86 1.0
S S10 4 0.24 0.58 0.51 1.0
S S11 4 0.24 0.24 0.87 1.0
S S12 4 0.25 0.59 0.04 1.0
S S13 4 0.28 0.08 0.72 1.0
S S14 4 0.48 0.58 0.91 1.0
S S15 4 0.48 0.59 0.4 1.0
S S16 4 0.49 0.24 0.26 1.0
| data_CaSn5S11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79
_cell_length_b 9.91
_cell_length_c 17.3
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 97.64
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSn5S11
_chemical_formula_sum 'Ca4 Sn20 S44'
_cell_volume 1665.03
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66 0.78 0.43 1.0
Ca Ca1 1 0.16 0.28 0.07 1.0
Ca Ca2 1 0.34 0.22 0.57 1.0
Ca Ca3 1 0.84 0.72 0.93 1.0
Sn Sn4 1 0.47 0.7 0.17 1.0
Sn Sn5 1 0.97 0.2 0.33 1.0
Sn Sn6 1 0.53 0.3 0.83 1.0
Sn Sn7 1 0.03 0.8 0.67 1.0
Sn Sn8 1 0.86 0.83 0.17 1.0
Sn Sn9 1 0.36 0.33 0.33 1.0
Sn Sn10 1 0.14 0.17 0.83 1.0
Sn Sn11 1 0.64 0.67 0.67 1.0
Sn Sn12 1 0.6 0.08 0.17 1.0
Sn Sn13 1 0.1 0.58 0.33 1.0
Sn Sn14 1 0.4 0.92 0.83 1.0
Sn Sn15 1 0.9 0.42 0.67 1.0
Sn Sn16 1 0.73 0.44 0.17 1.0
Sn Sn17 1 0.23 0.94 0.33 1.0
Sn Sn18 1 0.27 0.56 0.83 1.0
Sn Sn19 1 0.77 0.06 0.67 1.0
Sn Sn20 1 0.27 0.76 0.51 1.0
Sn Sn21 1 0.77 0.26 0.99 1.0
Sn Sn22 1 0.73 0.24 0.49 1.0
Sn Sn23 1 0.23 0.74 0.01 1.0
S S24 1 0.53 0.51 0.26 1.0
S S25 1 0.03 0.01 0.24 1.0
S S26 1 0.47 0.49 0.74 1.0
S S27 1 0.97 0.99 0.76 1.0
S S28 1 0.87 0.63 0.26 1.0
S S29 1 0.37 0.13 0.24 1.0
S S30 1 0.13 0.37 0.74 1.0
S S31 1 0.63 0.87 0.76 1.0
S S32 1 0.23 0.74 0.24 1.0
S S33 1 0.73 0.24 0.26 1.0
S S34 1 0.77 0.26 0.76 1.0
S S35 1 0.27 0.76 0.74 1.0
S S36 1 0.64 0.86 0.25 1.0
S S37 1 0.14 0.36 0.25 1.0
S S38 1 0.36 0.14 0.75 1.0
S S39 1 0.86 0.64 0.75 1.0
S S40 1 0.56 0.28 0.08 1.0
S S41 1 0.06 0.78 0.42 1.0
S S42 1 0.44 0.72 0.92 1.0
S S43 1 0.94 0.22 0.58 1.0
S S44 1 0.3 0.54 0.09 1.0
S S45 1 0.8 0.04 0.41 1.0
S S46 1 0.7 0.46 0.91 1.0
S S47 1 0.2 0.96 0.59 1.0
S S48 1 0.92 0.41 0.08 1.0
S S49 1 0.42 0.91 0.42 1.0
S S50 1 0.08 0.59 0.92 1.0
S S51 1 0.58 0.09 0.58 1.0
S S52 1 0.77 0.01 0.08 1.0
S S53 1 0.27 0.51 0.42 1.0
S S54 1 0.23 0.99 0.92 1.0
S S55 1 0.73 0.49 0.58 1.0
S S56 1 0.41 0.9 0.09 1.0
S S57 1 0.91 0.4 0.41 1.0
S S58 1 0.59 0.1 0.91 1.0
S S59 1 0.09 0.6 0.59 1.0
S S60 1 0.68 0.65 0.09 1.0
S S61 1 0.18 0.15 0.41 1.0
S S62 1 0.32 0.35 0.91 1.0
S S63 1 0.82 0.85 0.59 1.0
S S64 1 0.02 0.84 0.05 1.0
S S65 1 0.52 0.34 0.45 1.0
S S66 1 0.98 0.16 0.95 1.0
S S67 1 0.48 0.66 0.55 1.0
| Ca
Ca 1 8.9
Ca 1 6.5 2 68
Ca 1 8.9 3 69 2 180
Sn 1 4.9 2 27 3 -173
Sn 1 7.0 3 67 5 -79
Sn 3 4.9 4 27 1 173
Sn 3 7.0 1 67 7 79
Sn 5 3.9 1 67 6 -71
Sn 3 4.3 5 20 2 18
Sn 7 3.9 3 67 8 71
Sn 1 4.3 7 20 4 -18
Sn 6 4.6 10 47 2 -23
Sn 10 3.8 5 65 2 -86
Sn 8 4.6 12 47 4 23
Sn 12 3.8 7 65 4 86
Sn 13 3.7 5 32 9 1
Sn 14 3.7 5 66 1 68
Sn 15 3.7 7 32 11 -1
Sn 16 3.7 7 66 3 -68
Sn 8 3.6 18 31 14 66
Sn 7 3.6 4 62 16 102
Sn 6 3.6 20 31 16 -66
Sn 5 3.6 2 62 14 -102
S 5 2.6 10 27 17 -34
S 2 3.9 10 60 13 92
S 7 2.6 12 27 19 34
S 4 3.9 12 60 15 -92
S 9 2.6 17 43 25 80
S 10 2.6 13 28 26 3
S 11 2.6 19 43 27 -80
S 12 2.6 15 28 28 -3
S 14 2.5 18 44 5 -24
S 13 2.5 17 44 6 24
S 16 2.5 20 44 7 24
S 15 2.5 19 44 8 -24
S 5 2.6 9 44 1 34
S 14 2.6 10 45 2 19
S 7 2.6 11 44 3 -34
S 16 2.6 12 45 4 -19
S 13 2.6 17 45 30 81
S 14 2.6 18 45 21 53
S 15 2.6 19 45 32 -81
S 16 2.6 20 45 23 -53
S 24 2.5 5 44 2 -4
S 23 2.5 6 44 34 93
S 22 2.5 7 44 4 4
S 21 2.5 8 44 36 -93
S 17 2.5 41 89 29 -140
S 21 2.5 18 43 1 23
S 19 2.5 43 89 31 140
S 23 2.5 20 43 3 -23
S 13 2.5 41 90 34 -105
S 14 2.5 10 44 21 -13
S 15 2.5 43 90 36 105
S 16 2.5 12 44 23 13
S 5 2.5 24 46 33 -90
S 6 2.5 23 46 34 90
S 7 2.5 22 46 35 90
S 8 2.5 21 46 36 -90
S 17 2.6 5 43 9 -51
S 10 2.6 3 49 30 57
S 19 2.6 7 43 11 51
S 12 2.6 1 49 32 -57
S 24 2.5 57 98 33 64
S 23 2.5 10 21 3 -48
S 22 2.5 59 98 35 -64
S 21 2.5 12 21 1 48 | Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 9.79 9.91 17.3 90 90 97 | Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 67 o o o 0 49 o o o 0 36 o o o 0 45 o + o 0 63 o o o 1 66 - o - 1 37 o o o 1 48 - o o 1 62 o o - 1 44 o o o 2 61 o o o 2 47 o - o 2 51 o o o 2 38 o o o 2 65 o o o 3 46 o o o 3 60 o o + 3 50 + o o 3 39 o o o 3 64 + o + 4 44 o o o 4 56 o o o 4 32 o o o 4 60 o o o 4 24 o o o 4 36 o o o 5 45 o o o 5 33 o o o 5 57 o o o 5 25 + o o 5 61 + o o 5 37 + o o 6 38 o o o 6 26 o o o 6 62 o o o 6 34 o o o 6 58 o o o 6 46 o o o 7 39 - o o 7 63 - o o 7 27 - o o 7 59 o o o 7 35 o o o 7 47 o o o 8 60 o o o 8 52 o + o 8 36 o o o 8 28 o o o 8 64 + o o 8 25 + + o 9 61 o o o 9 37 o o o 9 53 o o o 9 29 o o o 9 24 o o o 9 65 o o o 10 27 - - o 10 66 - o o 10 30 o o o 10 38 o o o 10 54 o - o 10 62 o o o 11 67 o o o 11 26 o o o 11 31 o o o 11 55 o o o 11 39 o o o 11 63 o o o 12 56 o - o 12 40 o o o 12 29 o o o 12 52 o o o 12 36 o - o 12 33 o o o 13 57 - o o 13 28 - o o 13 41 o o o 13 37 o o o 13 53 o o o 13 32 o o o 14 35 o o o 14 38 o + o 14 54 o o o 14 31 o o o 14 42 o o o 14 58 o + o 15 34 o o o 15 55 o o o 15 39 o o o 15 43 o o o 15 30 + o o 15 59 + o o 16 40 o o o 16 60 o o o 16 24 o o o 16 48 o o o 16 33 o o o 16 28 o o o 17 41 o o o 17 25 o + o 17 61 o + o 17 32 o o o 17 49 o o o 17 29 o + o 18 30 o o o 18 35 o o o 18 50 o o o 18 26 o o o 18 62 o o o 18 42 o o o 19 31 o - o 19 51 o o o 19 34 o o o 19 63 o - o 19 27 o - o 19 43 o o o 20 59 o o o 20 41 o o o 20 47 o o o 20 53 o o o 20 67 o o o 20 49 o o o 21 58 o o o 21 46 o o o 21 40 o o + 21 66 o o o 21 52 o o + 21 48 o o + 22 51 o o o 22 65 o o o 22 55 o o o 22 45 o o o 22 43 o o o 22 57 o o o 23 50 o o - 23 54 o o - 23 64 o o o 23 42 o o - 23 44 o o o 23 56 o o o | 9.8 9.9 17.3
90 90 97
Ca
0.66 0.78 0.43
Ca
0.16 0.28 0.07
Ca
0.34 0.22 0.57
Ca
0.84 0.72 0.93
Sn
0.47 0.70 0.17
Sn
0.97 0.20 0.33
Sn
0.53 0.30 0.83
Sn
0.03 0.80 0.67
Sn
0.86 0.83 0.17
Sn
0.36 0.33 0.33
Sn
0.14 0.17 0.83
Sn
0.64 0.67 0.67
Sn
0.60 0.08 0.17
Sn
0.10 0.58 0.33
Sn
0.40 0.92 0.83
Sn
0.90 0.42 0.67
Sn
0.73 0.44 0.17
Sn
0.23 0.94 0.33
Sn
0.27 0.56 0.83
Sn
0.77 0.06 0.67
Sn
0.27 0.76 0.51
Sn
0.77 0.26 0.99
Sn
0.73 0.24 0.49
Sn
0.23 0.74 0.01
S
0.53 0.51 0.26
S
0.03 0.01 0.24
S
0.47 0.49 0.74
S
0.97 0.99 0.76
S
0.87 0.63 0.26
S
0.37 0.13 0.24
S
0.13 0.37 0.74
S
0.63 0.87 0.76
S
0.23 0.74 0.24
S
0.73 0.24 0.26
S
0.77 0.26 0.76
S
0.27 0.76 0.74
S
0.64 0.86 0.25
S
0.14 0.36 0.25
S
0.36 0.14 0.75
S
0.86 0.64 0.75
S
0.56 0.28 0.08
S
0.06 0.78 0.42
S
0.44 0.72 0.92
S
0.94 0.22 0.58
S
0.30 0.54 0.09
S
0.80 0.04 0.41
S
0.70 0.46 0.91
S
0.20 0.96 0.59
S
0.92 0.41 0.08
S
0.42 0.91 0.42
S
0.08 0.59 0.92
S
0.58 0.09 0.58
S
0.77 0.01 0.08
S
0.27 0.51 0.42
S
0.23 0.99 0.92
S
0.73 0.49 0.58
S
0.41 0.90 0.09
S
0.91 0.40 0.41
S
0.59 0.10 0.91
S
0.09 0.60 0.59
S
0.68 0.65 0.09
S
0.18 0.15 0.41
S
0.32 0.35 0.91
S
0.82 0.85 0.59
S
0.02 0.84 0.05
S
0.52 0.34 0.45
S
0.98 0.16 0.95
S
0.48 0.66 0.55 | mb-mp-gap-000084 | P2_1/c
S (4e) [Ca][S]([Sn])[Sn]
S (4e) [S][Ca]S([Sn][S])([Sn])[Sn]
Ca (4e) [S][Ca][S].[S].[S].[S].[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
S (4e) [S][Sn]S[Sn].[S][Sn]
S (4e) [S][Sn][S@@]([Sn])[Ca].[S]
S (4e) [S][Sn][S@]([Sn])[Ca]
S (4e) [S][Sn][S]([Sn]([S])[S])[Sn][S]
S (4e) [S][Sn][S]([Sn]([S])[S])[Sn][S]
S (4e) [S][Sn][S]([Sn][S])[Sn]
S (4e) [S][Sn][S]([Sn][S])[Sn]
S (4e) [S][Sn][S]([Sn][S])[Sn].[S][Ca][S]
S (4e) [Sn][S]([Sn]([S])[S])[Sn] |
B6Co3Sm4 | Sm Sm Sm Sm Co Co Co B B B B B B | data_Sm4(CoB2)3
_symmetry_space_group_name_H-M R-3m
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 22.64
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural Sm4(CoB2)3
_chemical_formula_sum 'Sm12 Co9 B18'
_cell_volume 560.6
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 6 0.0 0.0 0.26 1.0
Sm Sm1 6 0.0 0.0 0.41 1.0
Co Co2 6 0.0 0.0 0.11 1.0
Co Co3 3 0.0 0.0 0.0 1.0
B B4 18 0.0 0.33 0.5 1.0
| data_Sm4(CoB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 8.15
_cell_angle_alpha 70.86
_cell_angle_beta 70.86
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4(CoB2)3
_chemical_formula_sum 'Sm4 Co3 B6'
_cell_volume 186.87
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.26 0.26 0.23 1.0
Sm Sm1 1 0.74 0.74 0.77 1.0
Sm Sm2 1 0.41 0.41 0.77 1.0
Sm Sm3 1 0.59 0.59 0.23 1.0
Co Co4 1 0.0 0.0 0.0 1.0
Co Co5 1 0.11 0.11 0.66 1.0
Co Co6 1 0.89 0.89 0.34 1.0
B B7 1 0.17 0.83 0.5 1.0
B B8 1 0.83 0.5 0.5 1.0
B B9 1 0.5 0.17 0.5 1.0
B B10 1 0.17 0.5 0.5 1.0
B B11 1 0.5 0.83 0.5 1.0
B B12 1 0.83 0.17 0.5 1.0
| Sm
Sm 1 7.4
Sm 2 3.1 1 33
Sm 1 3.1 3 52 2 0
Co 1 3.5 4 151 3 180
Co 1 3.2 3 37 4 180
Co 2 3.2 4 37 3 -180
B 4 2.7 3 41 6 90
B 7 2.1 4 56 3 30
B 6 2.1 3 56 4 30
B 10 1.8 8 30 6 33
B 9 1.8 8 30 7 33
B 10 1.8 9 30 3 -114 | Sm Sm Sm Sm Co Co Co B B B B B B 5.35 5.35 8.15 70 70 60 | Sm Sm Sm Sm Co Co Co B B B B B B 0 6 - - o 0 6 - o o 0 6 o - o 0 5 o o o 0 7 o - o 0 12 - o o 0 3 - o o 0 3 o - o 0 3 o o o 0 8 - o o 0 9 o o o 0 11 o - o 0 10 o o o 1 8 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 9 o + o 1 5 o + o 1 5 + o o 1 5 + + o 1 11 o o o 1 10 + o o 1 7 + o o 1 12 o + o 1 6 o o o 2 9 o o o 2 5 o o o 2 5 + o o 2 5 o + o 2 10 o o o 2 7 o o o 2 12 o o o 2 11 o o o 2 8 o o o 3 10 o o o 3 9 o o o 3 6 o - o 3 6 - o o 3 6 o o o 3 7 o o o 3 12 o o o 3 8 o o o 3 11 o o o 4 6 - - o 4 5 o o - 5 7 o - o 5 12 - o o 5 8 - o o 5 11 o - o 5 10 o o o 5 9 o o o 6 11 o o o 6 8 o o o 6 9 o + o 6 10 + o o 6 7 + o o 6 12 o + o 7 10 o o o 7 12 - + o 7 11 o o o 8 12 o o o 8 11 o o o 8 10 + o o 9 11 o - o 9 10 o o o 9 12 o o o | 5.3 5.3 8.2
70 70 59
Sm
0.26 0.26 0.23
Sm
0.74 0.74 0.77
Sm
0.41 0.41 0.77
Sm
0.59 0.59 0.23
Co
0.00 0.00 0.00
Co
0.11 0.11 0.66
Co
0.89 0.89 0.34
B
0.17 0.83 0.50
B
0.83 0.50 0.50
B
0.50 0.17 0.50
B
0.17 0.50 0.50
B
0.50 0.83 0.50
B
0.83 0.17 0.50 | mb-mp-gap-000086 | R-3m
Co (1a) [Co]1[Co]2345[Sm@]67[Sm@@]84[Sm@@]49[Co]%10%11%121[Sm@@]1%13[Sm@@]3([Sm@]32[Sm@]56[Sm]([Sm@]%1013)[Sm@]74%11)[Sm]8[Sm@]9%12%13
Co (2c) B12B3[Co]4562B1B5B6B34.[Co]
Sm (2c) [Sm][B@]12B3[Co]4B3[B@]3([B@]5([B@@]2([Co]1[Co][Sm]([Co]4)[Co][Co]35)[Sm])[Sm])[Sm]
Sm (2c) [Sm][B@]12B3[Co]4[B@]53[Sm][B@]32[Co]1[Co][Sm]([Co]4)[Co][Co]1[B@]3([B@]51[Sm])[Sm]
B (6g) [B]1[Co]B2[B@@]31[B][Co]23 |
Fe2O10S2 | Fe Fe S S O O O O O O O O O O | data_FeSO5
_symmetry_space_group_name_H-M C2/c
_cell_length_a 7.38
_cell_length_b 7.36
_cell_length_c 7.11
_cell_angle_alpha 90.0
_cell_angle_beta 118.26
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural FeSO5
_chemical_formula_sum 'Fe4 S4 O20'
_cell_volume 339.95
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.0 0.0 0.0 1.0
S S1 4 0.0 0.38 0.75 1.0
O O2 8 0.0 0.26 0.58 1.0
O O3 8 0.18 0.5 0.84 1.0
O O4 4 0.0 0.07 0.25 1.0
| data_FeSO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21
_cell_length_b 5.21
_cell_length_c 7.27
_cell_angle_alpha 109.06
_cell_angle_beta 112.92
_cell_angle_gamma 90.09
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSO5
_chemical_formula_sum 'Fe2 S2 O10'
_cell_volume 169.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.5 0.0 0.5 1.0
Fe Fe1 1 0.0 0.0 0.0 1.0
S S2 1 0.87 0.62 0.25 1.0
S S3 1 0.13 0.38 0.75 1.0
O O4 1 0.66 0.68 0.34 1.0
O O5 1 0.84 0.32 0.16 1.0
O O6 1 0.34 0.32 0.66 1.0
O O7 1 0.16 0.68 0.84 1.0
O O8 1 0.84 0.26 0.58 1.0
O O9 1 0.18 0.26 0.92 1.0
O O10 1 0.16 0.74 0.42 1.0
O O11 1 0.82 0.74 0.08 1.0
O O12 1 0.32 0.07 0.25 1.0
O O13 1 0.68 0.93 0.75 1.0
| Fe
Fe 1 3.6
S 2 4.9 1 69
S 1 3.4 2 91 3 105
O 3 1.5 1 55 2 75
O 3 1.5 5 106 2 -26
O 4 1.5 1 22 2 -90
O 4 1.5 7 106 1 180
O 1 2.0 7 90 5 42
O 4 1.5 8 110 7 119
O 5 2.9 7 48 8 -38
O 3 1.5 6 110 5 -119
O 2 1.9 1 17 9 0
O 11 2.7 5 60 7 67 | Fe Fe S S O O O O O O O O O O 5.21 5.21 7.27 109 112 90 | Fe Fe S S O O O O O O O O O O 0 10 o - o 0 12 o o o 0 6 o o o 0 4 o - o 0 13 o - o 0 8 o o o 1 13 - - - 1 11 - - o 1 5 - o o 1 7 o - - 1 9 o o - 1 12 o o o 2 11 o o o 2 4 o o o 2 5 o o o 2 10 + o o 3 8 - o o 3 7 o o o 3 6 o o o 3 9 o o o | 5.2 5.2 7.3
109 112 90
Fe
0.50 0.00 0.50
Fe
0.00 0.00 0.00
S
0.87 0.62 0.25
S
0.13 0.38 0.75
O
0.66 0.68 0.34
O
0.84 0.32 0.16
O
0.34 0.32 0.66
O
0.16 0.68 0.84
O
0.84 0.26 0.58
O
0.18 0.26 0.92
O
0.16 0.74 0.42
O
0.82 0.74 0.08
O
0.32 0.07 0.25
O
0.68 0.93 0.75 | mb-mp-gap-000088 | C2/c
Fe (2a) [O][Fe]([O])([O])([O])([O])[O]
O (2e) [Fe]O[Fe]
S (2e) [O]S(=O)(=O)[O]
O (4f) O=S
O (4f) [S]O[Fe] |
CoLi5Mn2O8 | Li Li Li Li Li Mn Mn Co O O O O O O O O | data_Li5Mn2CoO8
_symmetry_space_group_name_H-M P2/m
_cell_length_a 5.23
_cell_length_b 2.89
_cell_length_c 9.69
_cell_angle_alpha 90.0
_cell_angle_beta 99.18
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 10
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 144.66
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.24 0.0 0.74 1.0
Li Li1 2 0.26 0.5 0.26 1.0
Li Li2 1 0.5 0.0 0.5 1.0
Mn Mn3 1 0.0 0.0 0.0 1.0
Mn Mn4 1 0.5 0.5 0.0 1.0
Co Co5 1 0.0 0.5 0.5 1.0
O O6 2 0.1 0.5 0.88 1.0
O O7 2 0.11 0.0 0.39 1.0
O O8 2 0.32 0.5 0.61 1.0
O O9 2 0.4 0.0 0.12 1.0
| data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89
_cell_length_b 5.23
_cell_length_c 9.69
_cell_angle_alpha 99.18
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 144.66
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.5 0.26 0.26 1.0
Li Li1 1 0.5 0.74 0.74 1.0
Li Li2 1 0.0 0.76 0.26 1.0
Li Li3 1 0.0 0.24 0.74 1.0
Li Li4 1 0.0 0.5 0.5 1.0
Mn Mn5 1 0.0 0.0 0.0 1.0
Mn Mn6 1 0.5 0.5 0.0 1.0
Co Co7 1 0.5 0.0 0.5 1.0
O O8 1 0.5 0.9 0.12 1.0
O O9 1 0.5 0.32 0.61 1.0
O O10 1 0.0 0.4 0.12 1.0
O O11 1 0.0 0.89 0.61 1.0
O O12 1 0.5 0.68 0.39 1.0
O O13 1 0.5 0.1 0.88 1.0
O O14 1 0.0 0.11 0.39 1.0
O O15 1 0.0 0.6 0.88 1.0
| Li
Li 1 4.9
Li 1 3.0 2 71
Li 2 3.0 1 71 3 118
Li 2 2.8 1 31 3 59
Mn 1 3.0 3 93 5 125
Mn 6 3.0 1 60 3 54
Co 4 2.8 1 32 5 -180
O 7 2.2 3 47 1 -131
O 8 1.8 4 45 5 54
O 7 2.0 3 44 1 58
O 2 2.1 5 48 10 177
O 3 2.0 5 47 1 -66
O 4 2.2 10 93 8 89
O 8 1.9 1 48 5 57
O 4 2.1 2 47 14 82 | Li Li Li Li Li Mn Mn Co O O O O O O O O 2.89 5.23 9.69 99 90 90 | Li Li Li Li Li Mn Mn Co O O O O O O O O 0 14 o o o 0 14 + o o 0 10 o o o 0 10 + o o 0 8 o - o 0 12 o o o 1 15 o o o 1 15 + o o 1 11 o o o 1 11 + o o 1 9 o o o 1 13 o + o 2 12 - o o 2 12 o o o 2 8 - o o 2 8 o o o 2 10 o o o 2 14 o + o 3 13 - o o 3 13 o o o 3 9 - o o 3 9 o o o 3 11 o - o 3 15 o o o 4 9 - o o 4 9 o o o 4 12 - o o 4 12 o o o 4 14 o o o 4 11 o o o 5 8 - - o 5 8 o - o 5 13 - o - 5 13 o o - 5 15 o - - 5 10 o o o 6 10 o o o 6 10 + o o 6 15 o o - 6 15 + o - 6 13 o o - 6 8 o o o 7 11 o - o 7 11 + - o 7 14 o o o 7 14 + o o 7 12 o - o 7 9 o o o | 2.9 5.2 9.7
99 90 90
Li
0.50 0.26 0.26
Li
0.50 0.74 0.74
Li
0.00 0.76 0.26
Li
0.00 0.24 0.74
Li
0.00 0.50 0.50
Mn
0.00 0.00 0.00
Mn
0.50 0.50 0.00
Co
0.50 0.00 0.50
O
0.50 0.90 0.12
O
0.50 0.32 0.61
O
0.00 0.40 0.12
O
0.00 0.89 0.61
O
0.50 0.68 0.39
O
0.50 0.10 0.88
O
0.00 0.11 0.39
O
0.00 0.60 0.88 | mb-mp-gap-000103 | P2/m
Mn (1a) [O][Mn]([O])([O])([O])([O])[O]
Mn (1e) [O][Mn]([O])([O])([O])([O])[O]
Co (1f) [O][Co]([O])([O])([O])([O])[O]
Li (1g) [Li][O].[O].[O].[O].[O].[O]
O (2m) [Li][Co]O[Co].[Li][Li].[Li]
Li (2m) [Li][O].[O].[O].[O].[O].[O]
O (2m) [Mn][Mn]O[Mn].[Li][Li].[Li]
O (2n) [Li][Co]O[Li].[Li][Li].[Li]
Li (2n) [Li][O].[O].[O].[O].[O].[O]
O (2n) [Mn][Mn]O[Mn].[Li][Li].[Li] |
Cu3PbScSe4 | Sc Cu Cu Cu Pb Se Se Se Se | data_ScCu3PbSe4
_symmetry_space_group_name_H-M P-43m
_cell_length_a 6.14
_cell_length_b 6.14
_cell_length_c 6.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 215
_chemical_formula_structural ScCu3PbSe4
_chemical_formula_sum 'Sc1 Cu3 Pb1 Se4'
_cell_volume 231.53
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.0 0.0 0.0 1.0
Cu Cu1 3 0.0 0.0 0.5 1.0
Pb Pb2 1 0.5 0.5 0.5 1.0
Se Se3 4 0.23 0.23 0.23 1.0
| data_ScCu3PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14
_cell_length_b 6.14
_cell_length_c 6.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu3PbSe4
_chemical_formula_sum 'Sc1 Cu3 Pb1 Se4'
_cell_volume 231.53
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.0 0.0 0.0 1.0
Cu Cu1 1 0.0 0.5 0.0 1.0
Cu Cu2 1 0.0 0.0 0.5 1.0
Cu Cu3 1 0.5 0.0 0.0 1.0
Pb Pb4 1 0.5 0.5 0.5 1.0
Se Se5 1 0.23 0.23 0.23 1.0
Se Se6 1 0.77 0.77 0.23 1.0
Se Se7 1 0.23 0.77 0.77 1.0
Se Se8 1 0.77 0.23 0.77 1.0
| Sc
Cu 1 3.1
Cu 1 3.1 2 90
Cu 1 3.1 2 90 3 -90
Pb 2 4.3 3 60 4 -71
Se 1 2.5 2 55 3 -45
Se 5 2.8 6 109 2 -60
Se 5 2.8 6 109 7 120
Se 5 2.8 6 109 7 -120 | Sc Cu Cu Cu Pb Se Se Se Se 6.14 6.14 6.14 90 90 90 | Sc Cu Cu Cu Pb Se Se Se Se 0 6 - - o 0 8 - o - 0 7 o - - 0 5 o o o 0 1 o o o 0 1 o - o 0 2 o o o 0 2 o o - 0 3 o o o 0 3 - o o 1 8 - o - 1 6 - o o 1 5 o o o 1 7 o o - 2 6 - - o 2 8 - o o 2 7 o - o 2 5 o o o 3 7 o - - 3 5 o o o 3 6 o - o 3 8 o o - 4 5 o o o 4 7 o o o 4 8 o o o 4 6 o o o | 6.1 6.1 6.1
90 90 90
Sc
0.00 0.00 0.00
Cu
0.00 0.50 0.00
Cu
0.00 0.00 0.50
Cu
0.50 0.00 0.00
Pb
0.50 0.50 0.50
Se
0.23 0.23 0.23
Se
0.77 0.77 0.23
Se
0.23 0.77 0.77
Se
0.77 0.23 0.77 | mb-mp-gap-000105 | P-43m
Sc (1a) [Cu][Se][Sc]12([Cu])([Se][Cu][Se]1)[Cu][Se]2.[Cu].[Cu]
Pb (1b) [Se][Pb]([Se])([Se])[Se]
Cu (3d) [Se]1[Sc]2[Cu]341([Se]2)[Se][Sc]4[Se]3
Se (4e) [Cu][Sc]1([Cu])[Se][Cu]1.[Pb] |
Mo4Na4O20Zn4 | Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O | data_NaZnMoO5
_symmetry_space_group_name_H-M Pna2_1
_cell_length_a 7.98
_cell_length_b 9.37
_cell_length_c 6.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 33
_chemical_formula_structural NaZnMoO5
_chemical_formula_sum 'Na4 Zn4 Mo4 O20'
_cell_volume 463.56
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 4 0.14 0.82 0.16 1.0
Zn Zn1 4 0.01 0.5 0.4 1.0
Mo Mo2 4 0.12 0.17 0.15 1.0
O O3 4 0.05 0.95 0.66 1.0
O O4 4 0.11 0.28 0.91 1.0
O O5 4 0.11 0.29 0.39 1.0
O O6 4 0.12 0.57 0.15 1.0
O O7 4 0.19 0.56 0.65 1.0
| data_NaZnMoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.2
_cell_length_b 7.98
_cell_length_c 9.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZnMoO5
_chemical_formula_sum 'Na4 Zn4 Mo4 O20'
_cell_volume 463.56
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66 0.86 0.18 1.0
Na Na1 1 0.16 0.14 0.82 1.0
Na Na2 1 0.16 0.64 0.68 1.0
Na Na3 1 0.66 0.36 0.32 1.0
Zn Zn4 1 0.4 0.01 0.5 1.0
Zn Zn5 1 0.9 0.99 0.5 1.0
Zn Zn6 1 0.9 0.49 1.0 1.0
Zn Zn7 1 0.4 0.51 0.0 1.0
Mo Mo8 1 0.15 0.62 0.33 1.0
Mo Mo9 1 0.65 0.38 0.67 1.0
Mo Mo10 1 0.65 0.88 0.83 1.0
Mo Mo11 1 0.15 0.12 0.17 1.0
O O12 1 0.91 0.61 0.22 1.0
O O13 1 0.41 0.39 0.78 1.0
O O14 1 0.41 0.89 0.72 1.0
O O15 1 0.91 0.11 0.28 1.0
O O16 1 0.39 0.61 0.21 1.0
O O17 1 0.89 0.39 0.79 1.0
O O18 1 0.89 0.89 0.71 1.0
O O19 1 0.39 0.11 0.29 1.0
O O20 1 0.16 0.95 0.05 1.0
O O21 1 0.66 0.05 0.95 1.0
O O22 1 0.66 0.55 0.55 1.0
O O23 1 0.16 0.45 0.45 1.0
O O24 1 0.65 0.38 0.07 1.0
O O25 1 0.15 0.62 0.93 1.0
O O26 1 0.15 0.12 0.57 1.0
O O27 1 0.65 0.88 0.43 1.0
O O28 1 0.15 0.81 0.44 1.0
O O29 1 0.65 0.19 0.56 1.0
O O30 1 0.65 0.69 0.94 1.0
O O31 1 0.15 0.31 0.06 1.0
| Na
Na 1 8.8
Na 2 4.2 1 35
Na 1 4.2 3 59 2 0
Zn 2 3.5 4 35 3 159
Zn 1 3.5 4 92 3 64
Zn 3 5.6 2 69 6 -38
Zn 4 3.5 1 55 5 85
Mo 3 3.4 8 15 4 -168
Mo 4 3.4 7 15 5 33
Mo 6 3.5 7 35 3 52
Mo 5 3.5 8 35 4 -173
O 1 2.6 4 38 8 -113
O 10 1.8 2 35 3 37
O 11 1.8 3 35 6 61
O 4 2.6 5 74 13 62
O 9 1.8 8 30 1 -27
O 10 1.8 7 30 14 -160
O 11 1.8 6 30 15 160
O 12 1.8 5 30 4 27
O 1 3.4 17 68 9 -65
O 2 3.4 18 44 14 -154
O 10 1.8 4 53 14 -88
O 9 1.8 3 53 17 88
O 8 1.9 4 37 17 153
O 3 2.3 14 68 15 -83
O 5 1.9 2 38 24 -44
O 6 1.9 1 38 23 -44
O 9 1.8 3 53 24 -180
O 10 1.8 5 25 4 -64
O 11 1.8 7 25 15 52
O 12 1.8 8 25 20 166 | Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 6.2 7.98 9.37 90 90 90 | Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 0 30 o o - 0 16 o o o 0 19 o + o 0 27 o o o 0 12 o o o 0 21 o + - 0 15 o + o 1 26 o o o 1 18 - - o 1 17 - o o 1 31 o o + 1 14 o - o 1 20 o - + 1 13 o o o 2 25 o o o 2 17 - o o 2 28 o o o 2 18 - o o 2 23 o o o 2 13 o o o 2 14 o o o 3 19 o o o 3 29 o o o 3 24 o o o 3 16 o o o 3 15 o o o 3 12 o o o 3 22 o o o 4 28 o - o 4 19 o o o 4 26 o o o 4 27 o - o 4 14 o - o 4 29 o o o 5 27 o o o 5 18 o o o 5 29 o + o 5 28 + o o 5 15 o + o 5 26 + + o 6 17 o o o 6 24 o o + 6 30 o o o 6 31 + o + 6 25 + o o 6 12 o o + 7 31 o o o 7 25 o o - 7 16 o o o 7 13 o o - 7 24 o o o 7 30 o o - 8 12 - o o 8 28 o o o 8 16 o o o 8 23 o o o 9 29 o o o 9 13 o o o 9 22 o o o 9 17 o o o 10 30 o o o 10 14 o o o 10 18 o o o 10 21 o + o 11 15 - o o 11 31 o o o 11 20 o - o 11 19 o o o | 6.2 8.0 9.4
90 90 90
Na
0.66 0.86 0.18
Na
0.16 0.14 0.82
Na
0.16 0.64 0.68
Na
0.66 0.36 0.32
Zn
0.40 0.01 0.50
Zn
0.90 0.99 0.50
Zn
0.90 0.49 1.00
Zn
0.40 0.51 0.00
Mo
0.15 0.62 0.33
Mo
0.65 0.38 0.67
Mo
0.65 0.88 0.83
Mo
0.15 0.12 0.17
O
0.91 0.61 0.22
O
0.41 0.39 0.78
O
0.41 0.89 0.72
O
0.91 0.11 0.28
O
0.39 0.61 0.21
O
0.89 0.39 0.79
O
0.89 0.89 0.71
O
0.39 0.11 0.29
O
0.16 0.95 0.05
O
0.66 0.05 0.95
O
0.66 0.55 0.55
O
0.16 0.45 0.45
O
0.65 0.38 0.07
O
0.15 0.62 0.93
O
0.15 0.12 0.57
O
0.65 0.88 0.43
O
0.15 0.81 0.44
O
0.65 0.19 0.56
O
0.65 0.69 0.94
O
0.15 0.31 0.06 | mb-mp-gap-000107 | Pna2_1
O (4a) O=[Mo]
Mo (4a) [O][Mo]([O])([O])[O]
Na (4a) [O][Na].[O].[O].[O].[O].[O].[O]
Zn (4a) [O][Zn]([O])([O])([O])([O])[O]
O (4a) [Zn]O[Mo]
O (4a) [Zn]O[Mo]
O (4a) [Zn]O[Mo].[Zn]
O (4a) [Zn]O[Zn].[Na] |
Mn6Si6V4 | Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si | data_Mn3V2Si3
_symmetry_space_group_name_H-M P6_3/mcm
_cell_length_a 7.07
_cell_length_b 7.07
_cell_length_c 4.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 193
_chemical_formula_structural Mn3V2Si3
_chemical_formula_sum 'Mn6 V4 Si6'
_cell_volume 207.46
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z+1/2'
16 'x, x-y, z+1/2'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z+1/2'
20 '-y, -x, z+1/2'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z+1/2'
24 '-x+y, y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 6 0.0 0.26 0.25 1.0
V V1 4 0.33 0.67 0.0 1.0
Si Si2 6 0.0 0.38 0.75 1.0
| data_Mn3V2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07
_cell_length_b 7.07
_cell_length_c 4.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.11
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3V2Si3
_chemical_formula_sum 'Mn6 V4 Si6'
_cell_volume 207.22
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.74 0.74 0.25 1.0
Mn Mn1 1 0.26 1.0 0.25 1.0
Mn Mn2 1 1.0 0.26 0.25 1.0
Mn Mn3 1 0.26 0.26 0.75 1.0
Mn Mn4 1 0.74 0.0 0.75 1.0
Mn Mn5 1 0.0 0.74 0.75 1.0
V V6 1 0.67 0.33 0.5 1.0
V V7 1 0.33 0.67 0.5 1.0
V V8 1 0.33 0.67 1.0 1.0
V V9 1 0.67 0.33 1.0 1.0
Si Si10 1 0.38 0.38 0.25 1.0
Si Si11 1 0.62 0.0 0.25 1.0
Si Si12 1 0.0 0.62 0.25 1.0
Si Si13 1 0.62 0.62 0.75 1.0
Si Si14 1 0.38 1.0 0.75 1.0
Si Si15 1 1.0 0.38 0.75 1.0
| Mn
Mn 1 4.6
Mn 1 4.6 2 161
Mn 1 4.1 3 82 2 36
Mn 3 3.0 4 53 1 158
Mn 2 3.0 4 53 1 -158
V 5 2.9 3 59 1 8
V 6 2.9 2 59 1 -8
V 8 2.4 6 66 4 -55
V 7 2.4 5 66 4 55
Si 7 2.5 8 36 1 -90
Si 3 2.4 7 56 5 66
Si 2 2.4 8 56 6 -66
Si 9 2.5 10 36 8 -35
Si 6 2.4 8 56 9 72
Si 5 2.4 7 56 10 -72 | Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 7.07 7.07 4.8 90 90 120 | Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 0 10 o o o 0 13 o o - 0 13 o o o 0 8 o o - 0 7 o o o 0 11 o + o 0 4 o + - 0 4 o + o 0 12 + o o 0 5 + o - 0 5 + o o 0 9 o o - 0 6 o o o 1 5 o o - 1 5 o o o 1 12 o o o 1 3 o + - 1 3 o + o 1 10 o + o 1 8 o o - 1 7 o o o 1 9 o + - 1 14 o o - 1 14 o o o 1 11 o + o 1 6 o + o 2 4 o o - 2 4 o o o 2 11 o o o 2 15 o o - 2 15 o o o 2 9 o o - 2 12 + o o 2 6 o o o 2 3 + o - 2 3 + o o 2 8 + o - 2 10 + o o 2 7 + o o 3 7 o o o 3 15 - o o 3 8 o o o 3 14 o - o 3 13 o o o 3 10 o o o 3 10 o o + 3 6 o o o 3 9 o o o 4 11 o o o 4 11 o o + 4 7 o - o 4 14 o - o 4 8 o - o 4 6 o o o 4 9 o o o 4 13 o - o 4 15 o o o 5 6 - o o 5 13 - o o 5 9 - o o 5 12 o o o 5 12 o o + 5 7 o o o 5 8 o o o 5 15 - o o 5 14 o o o 6 9 o o - 6 9 o o o 6 14 o - o 6 10 o o o 6 13 o o o 6 11 o o o 6 12 + o o 6 15 o o o 7 12 o o o 7 8 o o - 7 8 o o o 7 15 - o o 7 14 o o o 7 10 o o o 7 13 o o o 7 11 o + o 8 15 - o o 8 12 o o + 8 14 o o o 8 13 o o o 8 10 o o + 8 11 o + + 9 14 o - o 9 13 o o o 9 10 o o + 9 11 o o + 9 15 o o o 9 12 + o + 10 13 o o - 10 13 o o o 11 14 o - - 11 14 o - o 12 15 - o - 12 15 - o o | 7.1 7.1 4.8
90 90 120
Mn
0.74 0.74 0.25
Mn
0.26 1.00 0.25
Mn
1.00 0.26 0.25
Mn
0.26 0.26 0.75
Mn
0.74 0.00 0.75
Mn
0.00 0.74 0.75
V
0.67 0.33 0.50
V
0.33 0.67 0.50
V
0.33 0.67 1.00
V
0.67 0.33 1.00
Si
0.38 0.38 0.25
Si
0.62 0.00 0.25
Si
0.00 0.62 0.25
Si
0.62 0.62 0.75
Si
0.38 1.00 0.75
Si
1.00 0.38 0.75 | mb-mp-gap-000108 | Cmcm
Si (2c) [Mn]123[Mn]4567[Mn]89%101[V]1%112[Si]2%1269[V]634[V]372[Mn]58[V]%101%12[Mn]%1163
Mn (2c) [V]12345[Mn]6789%10%11[Si]%12%131[V]1%1448[Si]4837[Mn]375[Si]526[V]26%13[Si]%13%15%169[V]9%10%122[Si]2%111[Mn]1%144[Mn@@]87[Mn@@]%15([Mn]356%13)[Mn]%16921
V (4e) [Mn@]123[Si@@]45[Mn]673[Si]382[V]29%10%11[Si@]%121[Mn@]14[Mn]42%12[Si]2%121[V]1%1356[V]5392[Si]271[Mn]18%10[Mn]%12%132[Si]%11451
Si (4g) [Mn]123[Mn]4567[Mn]89%101[V]1%112[Si]2%1269[V]634[V]372[Mn]58[V]%101%12[Mn]%1163
Mn (4g) [V]12345[Mn]6789%10%11[Si]%12%131[V]1%1448[Si]4837[Mn]375[Si]526[V]26%13[Si]%13%15%169[V]9%10%122[Si]2%111[Mn]1%144[Mn@]87[Mn@]%15([Mn]356%13)[Mn]%16921 |
Cl4Hg4N4 | Hg Hg Hg Hg N N N N Cl Cl Cl Cl | data_HgNCl
_symmetry_space_group_name_H-M Pmmn
_cell_length_a 7.95
_cell_length_b 13.03
_cell_length_c 4.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 59
_chemical_formula_structural HgNCl
_chemical_formula_sum 'Hg4 N4 Cl4'
_cell_volume 415.75
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x+1/2, -y+1/2, -z'
4 '-x+1/2, y+1/2, -z'
5 '-x+1/2, -y+1/2, -z'
6 'x+1/2, y+1/2, -z'
7 '-x, y, z'
8 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 4 0.25 0.25 0.0 1.0
N N1 4 0.0 0.04 0.98 1.0
Cl Cl2 4 0.0 0.29 0.49 1.0
| data_HgNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.03
_cell_length_b 7.95
_cell_length_c 4.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgNCl
_chemical_formula_sum 'Hg4 N4 Cl4'
_cell_volume 415.75
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.5 0.5 0.0 1.0
Hg Hg1 1 0.0 0.5 0.0 1.0
Hg Hg2 1 0.5 0.0 0.0 1.0
Hg Hg3 1 0.0 0.0 0.0 1.0
N N4 1 0.71 0.75 0.98 1.0
N N5 1 0.79 0.75 0.98 1.0
N N6 1 0.29 0.25 0.02 1.0
N N7 1 0.21 0.25 0.02 1.0
Cl Cl8 1 0.04 0.75 0.49 1.0
Cl Cl9 1 0.46 0.75 0.49 1.0
Cl Cl10 1 0.96 0.25 0.51 1.0
Cl Cl11 1 0.54 0.25 0.51 1.0
| Hg
Hg 1 6.5
Hg 1 4.0 2 90
Hg 2 4.0 3 59 1 180
N 1 5.2 3 113 2 125
N 5 1.1 1 122 3 75
N 1 3.4 3 54 2 2
N 7 1.1 4 28 2 3
Cl 2 2.8 8 104 7 -48
Cl 1 2.8 5 46 6 -154
Cl 6 4.9 5 116 1 -38
Cl 1 2.9 3 47 7 103 | Hg Hg Hg Hg N N N N Cl Cl Cl Cl 13.03 7.95 4.01 90 90 90 | Cl Cl Hg Hg N N 0 3 - o o 0 3 o o o 0 2 o + + 0 2 + + + 1 2 o o o 1 2 + o o 1 3 - o o 1 3 o o o 2 5 o - - 2 4 o o o 3 5 + o o 3 4 + o o 4 5 o o - | 13.0 8.0 4.0
90 90 90
Hg
0.50 0.50 0.00
Hg
0.00 0.50 0.00
Hg
0.50 0.00 0.00
Hg
0.00 0.00 0.00
N
0.71 0.75 0.98
N
0.79 0.75 0.98
N
0.29 0.25 0.02
N
0.21 0.25 0.02
Cl
0.04 0.75 0.49
Cl
0.46 0.75 0.49
Cl
0.96 0.25 0.51
Cl
0.54 0.25 0.51 | mb-mp-gap-000111 | Pmmn
Hg (4c) [N].[N].[Cl].[Cl].[Cl].[Cl].[Hg]
N (4e) N#N
Cl (4e) [N].[Cl].[Hg].[Hg].[Hg].[Hg] |
Ce6Tm2 | Ce Ce Ce Ce Ce Ce Tm Tm | data_Ce3Tm
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 6.97
_cell_length_b 6.97
_cell_length_c 5.71
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ce3Tm
_chemical_formula_sum 'Ce6 Tm2'
_cell_volume 239.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 6 0.17 0.33 0.25 1.0
Tm Tm1 2 0.33 0.67 0.75 1.0
| data_Ce3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97
_cell_length_b 6.97
_cell_length_c 5.71
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Tm
_chemical_formula_sum 'Ce6 Tm2'
_cell_volume 239.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.17 0.33 0.25 1.0
Ce Ce1 1 0.67 0.83 0.25 1.0
Ce Ce2 1 0.17 0.83 0.25 1.0
Ce Ce3 1 0.83 0.67 0.75 1.0
Ce Ce4 1 0.33 0.17 0.75 1.0
Ce Ce5 1 0.83 0.17 0.75 1.0
Tm Tm6 1 0.33 0.67 0.75 1.0
Tm Tm7 1 0.67 0.33 0.25 1.0
| Ce
Ce 1 3.5
Ce 1 3.5 2 60
Ce 2 3.5 1 90 3 125
Ce 4 3.5 1 45 2 -180
Ce 4 3.5 5 60 2 -125
Tm 5 3.5 4 60 1 -55
Tm 2 3.5 1 60 5 55 | Ce Ce Ce Ce Ce Ce Tm Tm 6.97 6.97 5.71 90 90 120 | Ce Ce Ce Ce Ce Ce Tm Tm 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + | 7.0 7.0 5.7
90 90 119
Ce
0.17 0.33 0.25
Ce
0.67 0.83 0.25
Ce
0.17 0.83 0.25
Ce
0.83 0.67 0.75
Ce
0.33 0.17 0.75
Ce
0.83 0.17 0.75
Tm
0.33 0.67 0.75
Tm
0.67 0.33 0.25 | mb-mp-gap-000116 | P6_3/mmc
Tm (2d) [Ce]1234[Ce]567[Ce]82[Ce]29[Ce]%10%111[Tm]1%1246[Ce]467[Ce]89[Ce]7%126[Ce]2%101[Ce]1%11[Ce]35[Ce]471
Ce (6h) [Ce]12345[Tm]678[Ce]9%103[Ce]3%112[Tm]2%121[Ce@@]1%13[Ce@@]6([Ce@@]67[Tm]5%10%11[Ce@@]216)[Ce@]18[Tm]493[Ce@]%12%131 |
Co6Sn2 | Co Co Co Co Co Co Sn Sn | data_Co3Sn
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 4.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Co3Sn
_chemical_formula_sum 'Co6 Sn2'
_cell_volume 103.69
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 6 0.16 0.32 0.25 1.0
Sn Sn1 2 0.33 0.67 0.75 1.0
| data_Co3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 4.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3Sn
_chemical_formula_sum 'Co6 Sn2'
_cell_volume 103.7
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.16 0.32 0.25 1.0
Co Co1 1 0.68 0.84 0.25 1.0
Co Co2 1 0.16 0.84 0.25 1.0
Co Co3 1 0.84 0.68 0.75 1.0
Co Co4 1 0.32 0.16 0.75 1.0
Co Co5 1 0.84 0.16 0.75 1.0
Sn Sn6 1 0.33 0.67 0.75 1.0
Sn Sn7 1 0.67 0.33 0.25 1.0
| Co
Co 1 2.8
Co 2 2.8 1 60
Co 2 2.6 1 90 3 125
Co 1 2.6 4 47 2 -180
Co 4 2.8 5 60 2 -125
Sn 5 2.7 4 58 1 -55
Sn 2 2.7 1 58 6 29 | Co Co Co Co Co Co Sn Sn 5.32 5.32 4.23 90 90 119 | Co Co Co Co Co Co Sn Sn 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + | 5.3 5.3 4.2
90 90 119
Co
0.16 0.32 0.25
Co
0.68 0.84 0.25
Co
0.16 0.84 0.25
Co
0.84 0.68 0.75
Co
0.32 0.16 0.75
Co
0.84 0.16 0.75
Sn
0.33 0.67 0.75
Sn
0.67 0.33 0.25 | mb-mp-gap-000117 | P6_3/mmc
Sn (2d) [Co]1234[Co]567[Co@]82[Co@]29[Co@]%101[Co@]1%11[Co@]35[Co@@]3%11[Co]5%117[Sn@]46[Co]3%11([Co@@]2%101)[Co@@]895
Co (6h) [Co@@]123[Co@]45[Sn@@]61[Co]178[Sn@]95[Co]5%10%11[Sn@@]24[Co]245[Sn@]53[Co]361[Co]125[Co]79%10[Co]8%11431 |
CsEuO3 | Cs Eu O O O | data_CsEuO3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.6
_cell_length_b 4.6
_cell_length_c 4.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural CsEuO3
_chemical_formula_sum 'Cs1 Eu1 O3'
_cell_volume 97.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.0 0.0 0.0 1.0
Eu Eu1 1 0.5 0.5 0.5 1.0
O O2 3 0.0 0.5 0.5 1.0
| data_CsEuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.6
_cell_length_b 4.6
_cell_length_c 4.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEuO3
_chemical_formula_sum 'Cs1 Eu1 O3'
_cell_volume 97.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.0 0.0 0.0 1.0
Eu Eu1 1 0.5 0.5 0.5 1.0
O O2 1 0.5 0.5 0.0 1.0
O O3 1 0.5 0.0 0.5 1.0
O O4 1 0.0 0.5 0.5 1.0
| Cs
Eu 1 4.0
O 2 2.3 1 55
O 2 2.3 1 55 3 -120
O 2 2.3 1 55 3 120 | Cs Eu O O O 4.6 4.6 4.6 90 90 90 | Cs Eu O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + | 4.6 4.6 4.6
90 90 90
Cs
0.00 0.00 0.00
Eu
0.50 0.50 0.50
O
0.50 0.50 0.00
O
0.50 0.00 0.50
O
0.00 0.50 0.50 | mb-mp-gap-000119 | Pm-3m
Cs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
Eu (1b) [O][Eu]([O])([O])([O])([O])[O]
O (3c) [Eu]O[Eu] |
LaSr3 | Sr Sr Sr La | data_Sr3La
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 9.17
_cell_length_b 9.17
_cell_length_c 9.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural Sr3La
_chemical_formula_sum 'Sr12 La4'
_cell_volume 771.71
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 8 0.25 0.25 0.25 1.0
Sr Sr1 4 0.0 0.0 0.5 1.0
La La2 4 0.0 0.0 0.0 1.0
| data_Sr3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49
_cell_length_b 6.49
_cell_length_c 6.49
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3La
_chemical_formula_sum 'Sr3 La1'
_cell_volume 192.93
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.0 0.0 0.0 1.0
Sr Sr1 1 0.5 0.5 0.5 1.0
Sr Sr2 1 0.25 0.25 0.25 1.0
La La3 1 0.75 0.75 0.75 1.0
| Sr
Sr 1 7.9
Sr 1 4.0 2 0
La 2 4.0 3 180 1 90 | Sr Sr Sr La 6.49 6.49 6.49 60 60 60 | Sr Sr Sr La 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o - | 6.5 6.5 6.5
59 59 59
Sr
0.00 0.00 0.00
Sr
0.50 0.50 0.50
Sr
0.25 0.25 0.25
La
0.75 0.75 0.75 | mb-mp-gap-000122 | Fm-3m
La (1a) [Sr]1[Sr][Sr][Sr][Sr][Sr]1.[Sr][Sr][Sr][Sr][La]([Sr][Sr])([Sr])[Sr]
Sr (1b) [La][Sr][La@]12[Sr][La]3[Sr][Sr][Sr][La@@]([Sr]1)([Sr]2)[Sr]3.[La][Sr][La]
Sr (2c) [Sr][Sr][La][Sr][La]([Sr][Sr][Sr][La]([Sr][Sr])[Sr])[Sr][Sr].[La] |
F10Fe4O4 | Fe Fe Fe Fe O O O O F F F F F F F F F F | data_Fe2O2F5
_symmetry_space_group_name_H-M Imma
_cell_length_a 7.65
_cell_length_b 11.37
_cell_length_c 5.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural Fe2O2F5
_chemical_formula_sum 'Fe8 O8 F20'
_cell_volume 488.18
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y+1/2, z'
4 'x, y+1/2, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.0 0.0 0.0 1.0
Fe Fe1 4 0.25 0.25 0.25 1.0
O O2 8 0.0 0.04 0.59 1.0
F F3 16 0.18 0.13 0.02 1.0
F F4 4 0.0 0.25 0.36 1.0
| data_Fe2O2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61
_cell_length_b 7.41
_cell_length_c 7.41
_cell_angle_alpha 62.22
_cell_angle_beta 67.75
_cell_angle_gamma 67.75
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2O2F5
_chemical_formula_sum 'Fe4 O4 F10'
_cell_volume 244.09
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.5 0.5 0.5 1.0
Fe Fe1 1 0.0 0.0 0.0 1.0
Fe Fe2 1 0.5 0.0 0.5 1.0
Fe Fe3 1 0.5 0.5 0.0 1.0
O O4 1 0.05 0.54 0.54 1.0
O O5 1 0.95 0.46 0.46 1.0
O O6 1 0.38 0.04 0.04 1.0
O O7 1 0.62 0.96 0.96 1.0
F F8 1 0.4 0.81 0.44 1.0
F F9 1 0.6 0.56 0.19 1.0
F F10 1 0.85 0.31 0.94 1.0
F F11 1 0.15 0.06 0.69 1.0
F F12 1 0.6 0.19 0.56 1.0
F F13 1 0.4 0.44 0.81 1.0
F F14 1 0.15 0.69 0.06 1.0
F F15 1 0.85 0.94 0.31 1.0
F F16 1 0.61 0.75 0.75 1.0
F F17 1 0.39 0.25 0.25 1.0
| Fe
Fe 1 8.0
Fe 1 3.7 2 36
Fe 1 3.7 3 62 2 -33
O 1 2.4 4 76 3 -81
O 1 2.4 5 180 3 -101
O 2 2.4 3 31 4 52
O 6 5.8 1 90 5 -17
F 1 2.0 5 87 6 -92
F 4 2.0 1 21 9 61
F 6 3.1 1 90 9 96
F 3 2.0 5 52 1 136
F 3 2.0 1 21 12 -111
F 1 2.0 11 42 9 -79
F 4 2.0 10 88 5 42
F 9 2.7 6 62 1 -169
F 9 2.7 14 59 8 14
F 3 2.0 4 18 13 132 | Fe Fe Fe Fe O O O O F F F F F F F F F F 5.61 7.41 7.41 62 67 67 | Fe Fe Fe Fe O O O O F F F F F F F F F F 0 13 o o o 0 4 o o o 0 8 o o o 0 12 o o o 0 5 o o o 0 9 o o o 1 7 - - - 1 15 - - o 1 10 - o - 1 14 o - o 1 11 o o - 1 6 o o o 2 8 o - o 2 17 o o o 2 11 o o o 2 15 o - o 2 16 o - o 2 12 o o o 3 13 o o - 3 17 o o o 3 14 o o o 3 10 o o - 3 16 o o - 3 9 o o o 4 5 - o o 6 7 o - - | 5.6 7.4 7.4
62 67 67
Fe
0.50 0.50 0.50
Fe
0.00 0.00 0.00
Fe
0.50 0.00 0.50
Fe
0.50 0.50 0.00
O
0.05 0.54 0.54
O
0.95 0.46 0.46
O
0.38 0.04 0.04
O
0.62 0.96 0.96
F
0.40 0.81 0.44
F
0.60 0.56 0.19
F
0.85 0.31 0.94
F
0.15 0.06 0.69
F
0.60 0.19 0.56
F
0.40 0.44 0.81
F
0.15 0.69 0.06
F
0.85 0.94 0.31
F
0.61 0.75 0.75
F
0.39 0.25 0.25 | mb-mp-gap-000127 | Imma
Fe (2a) [O][Fe](F)(F)(F)(F)[O]
Fe (2c) F[Fe](F)(F)(F)(F)F
F (2e) F[Fe](F)F.F[Fe]F.[O].[O]
O (4h) [O][O]
F (8j) F[Fe](F)F.[O].[Fe] |
Al12Li12 | Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al | data_LiAl
_symmetry_space_group_name_H-M Cmce
_cell_length_a 12.79
_cell_length_b 12.28
_cell_length_c 5.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 64
_chemical_formula_structural LiAl
_chemical_formula_sum 'Li24 Al24'
_cell_volume 927.27
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x+1/2, y, -z+1/2'
8 'x+1/2, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x, -y+1/2, z+1/2'
12 'x, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x, y+1/2, -z+1/2'
16 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 8 0.0 0.21 0.89 1.0
Li Li1 8 0.19 0.0 0.0 1.0
Li Li2 8 0.25 0.24 0.25 1.0
Al Al3 16 0.11 0.39 0.04 1.0
Al Al4 8 0.0 0.03 0.21 1.0
| data_LiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.9
_cell_length_b 8.87
_cell_length_c 8.87
_cell_angle_alpha 92.32
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl
_chemical_formula_sum 'Li12 Al12'
_cell_volume 463.63
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75 0.01 0.51 1.0
Li Li1 1 0.25 0.49 0.99 1.0
Li Li2 1 0.25 0.99 0.49 1.0
Li Li3 1 0.75 0.51 0.01 1.0
Li Li4 1 0.5 0.69 0.31 1.0
Li Li5 1 0.0 0.19 0.81 1.0
Li Li6 1 0.5 0.31 0.69 1.0
Li Li7 1 0.0 0.81 0.19 1.0
Li Li8 1 0.39 0.29 0.29 1.0
Li Li9 1 0.61 0.71 0.71 1.0
Li Li10 1 0.89 0.21 0.21 1.0
Li Li11 1 0.11 0.79 0.79 1.0
Al Al12 1 0.54 1.0 0.23 1.0
Al Al13 1 0.46 0.77 0.0 1.0
Al Al14 1 0.04 0.27 0.5 1.0
Al Al15 1 0.96 0.5 0.73 1.0
Al Al16 1 0.46 0.0 0.77 1.0
Al Al17 1 0.54 0.23 1.0 1.0
Al Al18 1 0.96 0.73 0.5 1.0
Al Al19 1 0.04 0.5 0.27 1.0
Al Al20 1 0.79 0.97 0.97 1.0
Al Al21 1 0.21 0.03 0.03 1.0
Al Al22 1 0.29 0.53 0.53 1.0
Al Al23 1 0.71 0.47 0.47 1.0
| Li
Li 1 6.5
Li 2 6.4 1 90
Li 1 6.4 3 46 2 180
Li 3 3.3 4 12 2 0
Li 2 3.3 1 55 5 105
Li 6 3.3 2 61 1 -14
Li 5 3.3 3 61 4 -67
Li 5 3.6 7 47 4 41
Li 5 3.6 7 47 2 41
Li 9 3.1 1 57 4 12
Li 10 3.1 2 57 3 12
Al 5 2.8 3 55 8 88
Al 13 2.8 5 61 4 36
Al 6 2.8 9 22 7 148
Al 10 2.8 7 58 1 -43
Al 7 2.8 1 55 6 37
Al 17 2.8 7 61 2 -36
Al 10 2.8 16 62 5 -45
Al 8 2.8 9 22 15 -29
Al 10 3.4 12 90 16 -109
Al 9 3.4 11 90 15 -109
Al 15 2.7 20 57 7 22
Al 23 2.6 16 35 19 60 | Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 5.9 8.87 8.87 92 90 90 | Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 0 12 o - o 0 2 o - o 0 2 + - o 0 16 o o o 0 9 o - o 0 6 o o o 0 18 o - o 0 14 + o o 0 10 o o o 0 5 + o o 1 5 o o o 1 11 o o o 1 15 - o o 1 19 o o + 1 3 - o + 1 3 o o + 1 6 o o o 1 8 o o + 1 17 o o o 1 13 o o + 2 7 o o o 2 11 o o o 2 18 - o o 2 14 o + o 2 4 o o o 2 8 o + o 2 12 o o o 2 16 o + o 3 17 o o - 3 13 o o o 3 9 o o - 3 4 o o o 3 15 o o - 3 19 + o o 3 10 o o o 3 7 + o o 4 19 o o o 4 22 o o o 4 13 o o o 4 7 o o o 4 7 + o o 4 23 o o o 4 12 o o o 4 18 o o o 5 20 - - o 5 15 - o o 5 6 - o o 5 6 o o o 5 17 - o o 5 16 o o o 5 21 o o + 5 14 o o o 6 14 o o o 6 16 o o o 6 22 o o o 6 17 o o o 6 23 o o o 6 15 o o o 7 18 - o o 7 20 - o - 7 12 - o o 7 13 o o o 7 19 o o o 7 21 o + o 8 21 o o o 8 10 - o o 8 10 o o o 8 14 o o o 8 19 o o o 8 22 o o o 8 17 o o - 8 12 o - o 8 23 o o o 9 22 o o o 9 16 o + o 9 13 o o + 9 11 o o o 9 11 + o o 9 23 o o o 9 15 o o o 9 18 o o o 9 20 o o o 10 20 o - - 10 12 o - o 10 17 o o - 10 23 o o o 10 21 + o o 10 19 + o o 10 14 + o o 11 18 - o o 11 15 - o o 11 20 - o o 11 22 o o o 11 13 o o + 11 16 o + o 11 21 o + + 12 13 o o o 12 21 o + o 12 20 o o - 12 17 o + - 13 21 o + o 13 16 o + - 13 20 o o - 14 23 - o o 14 15 - o o 14 19 o o o 14 22 o o o 15 23 o o o 15 22 + o o 15 18 o o o 16 21 o o + 16 20 o - o 16 17 o o o 17 21 o o + 17 20 o - o 18 23 o o o 18 19 + o o 18 22 + o o 19 23 - o o 19 22 o o o 20 21 + + + 22 23 o o o | 5.9 8.9 8.9
92 90 90
Li
0.75 0.01 0.51
Li
0.25 0.49 0.99
Li
0.25 0.99 0.49
Li
0.75 0.51 0.01
Li
0.50 0.69 0.31
Li
0.00 0.19 0.81
Li
0.50 0.31 0.69
Li
0.00 0.81 0.19
Li
0.39 0.29 0.29
Li
0.61 0.71 0.71
Li
0.89 0.21 0.21
Li
0.11 0.79 0.79
Al
0.54 1.00 0.23
Al
0.46 0.77 0.00
Al
0.04 0.27 0.50
Al
0.96 0.50 0.73
Al
0.46 0.00 0.77
Al
0.54 0.23 1.00
Al
0.96 0.73 0.50
Al
0.04 0.50 0.27
Al
0.79 0.97 0.97
Al
0.21 0.03 0.03
Al
0.29 0.53 0.53
Al
0.71 0.47 0.47 | mb-mp-gap-000129 | Cmce
Li (4d) [Li][Al][Al][Li].[Li][Al][Al][Al]([Al][Li])[Li]
Li (4e) [Li][Al]([Li])[Li].[Li][Al]([Li])[Li].[Li][Al].[Al]
Al (4f) [Li][Al]([Al]12([Al][Al]1)[Al][Al]2[Li])[Li].[Li]
Li (4f) [Li][Al][Al]([Al]([Li])[Li])[Al].[Al][Al][Al]([Li])[Li]
Al (8g) [Li][Al]1[Al]2[Al@]3([Al@@]1([Al@@]23[Li])[Li])[Li].[Li][Li] |
F44Li4O2Th10 | Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F | data_Li2Th5OF22
_symmetry_space_group_name_H-M P42_12
_cell_length_a 11.31
_cell_length_b 11.31
_cell_length_c 6.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 90
_chemical_formula_structural Li2Th5OF22
_chemical_formula_sum 'Li4 Th10 O2 F44'
_cell_volume 887.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 4 0.0 0.0 0.25 1.0
Th Th1 4 0.15 0.15 0.5 1.0
Th Th2 4 0.16 0.84 0.0 1.0
Th Th3 2 0.0 0.5 0.26 1.0
O O4 2 0.0 0.5 0.69 1.0
F F5 8 0.0 0.17 0.25 1.0
F F6 8 0.0 0.82 0.75 1.0
F F7 8 0.09 0.65 0.06 1.0
F F8 8 0.09 0.35 0.44 1.0
F F9 8 0.23 0.26 0.75 1.0
F F10 2 0.0 0.0 0.0 1.0
F F11 2 0.0 0.0 0.5 1.0
| data_Li2Th5OF22
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94
_cell_length_b 11.31
_cell_length_c 11.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Th5OF22
_chemical_formula_sum 'Li4 Th10 O2 F44'
_cell_volume 887.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25 0.5 0.5 1.0
Li Li1 1 0.75 0.0 0.0 1.0
Li Li2 1 0.75 0.5 0.5 1.0
Li Li3 1 0.25 0.0 0.0 1.0
Th Th4 1 0.5 0.35 0.65 1.0
Th Th5 1 0.5 0.65 0.35 1.0
Th Th6 1 0.5 0.85 0.85 1.0
Th Th7 1 0.5 0.15 0.15 1.0
Th Th8 1 0.0 0.16 0.84 1.0
Th Th9 1 0.0 0.84 0.16 1.0
Th Th10 1 0.0 0.66 0.66 1.0
Th Th11 1 0.0 0.34 0.34 1.0
Th Th12 1 0.26 0.0 0.5 1.0
Th Th13 1 0.74 0.5 0.0 1.0
O O14 1 0.69 0.0 0.5 1.0
O O15 1 0.31 0.5 0.0 1.0
F F16 1 0.06 0.09 0.65 1.0
F F17 1 0.06 0.91 0.35 1.0
F F18 1 0.94 0.59 0.85 1.0
F F19 1 0.94 0.41 0.15 1.0
F F20 1 0.94 0.65 0.09 1.0
F F21 1 0.94 0.35 0.91 1.0
F F22 1 0.06 0.85 0.59 1.0
F F23 1 0.06 0.15 0.41 1.0
F F24 1 0.25 1.0 0.83 1.0
F F25 1 0.25 0.0 0.17 1.0
F F26 1 0.75 0.5 0.67 1.0
F F27 1 0.75 0.5 0.33 1.0
F F28 1 0.75 0.83 1.0 1.0
F F29 1 0.75 0.17 0.0 1.0
F F30 1 0.25 0.67 0.5 1.0
F F31 1 0.25 0.33 0.5 1.0
F F32 1 0.25 0.5 0.68 1.0
F F33 1 0.25 0.5 0.32 1.0
F F34 1 0.75 0.0 0.82 1.0
F F35 1 0.75 1.0 0.18 1.0
F F36 1 0.75 0.68 0.5 1.0
F F37 1 0.75 0.32 0.5 1.0
F F38 1 0.25 0.82 0.0 1.0
F F39 1 0.25 0.18 1.0 1.0
F F40 1 0.44 0.15 0.59 1.0
F F41 1 0.44 0.85 0.41 1.0
F F42 1 0.56 0.65 0.91 1.0
F F43 1 0.56 0.35 0.09 1.0
F F44 1 0.56 0.59 0.15 1.0
F F45 1 0.56 0.41 0.85 1.0
F F46 1 0.44 0.91 0.65 1.0
F F47 1 0.44 0.09 0.35 1.0
F F48 1 0.25 0.27 0.76 1.0
F F49 1 0.25 0.73 0.24 1.0
F F50 1 0.75 0.77 0.74 1.0
F F51 1 0.75 0.23 0.26 1.0
F F52 1 0.75 0.76 0.27 1.0
F F53 1 0.75 0.24 0.73 1.0
F F54 1 0.25 0.74 0.77 1.0
F F55 1 0.25 0.26 0.23 1.0
F F56 1 0.0 0.5 0.5 1.0
F F57 1 0.0 0.0 0.0 1.0
F F58 1 0.5 0.5 0.5 1.0
F F59 1 0.5 0.0 0.0 1.0
| Li
Li 1 8.7
Li 1 3.5 2 67
Li 2 3.5 1 67 3 -180
Th 1 3.0 3 55 2 90
Th 1 3.0 3 55 5 -180
Th 1 5.8 3 73 5 90
Th 2 3.0 4 55 1 0
Th 5 4.6 1 96 3 180
Th 6 4.6 1 96 3 180
Th 1 3.0 7 52 5 124
Th 1 3.0 8 52 5 -124
Th 5 4.6 8 49 9 22
Th 8 4.6 6 49 2 -31
O 13 3.0 5 68 8 70
O 14 3.0 8 68 6 -70
F 9 2.4 13 13 5 113
F 10 2.4 6 65 11 47
F 7 4.2 3 47 5 81
F 14 2.4 8 65 3 48
F 14 2.4 20 72 6 68
F 19 2.8 5 63 3 -130
F 11 2.4 18 31 7 37
F 12 2.4 13 13 17 -81
F 7 2.5 23 56 11 -125
F 4 1.9 8 54 24 -29
F 3 1.9 5 54 19 -2
F 3 1.9 6 54 20 -2
F 7 2.5 19 56 25 -135
F 2 1.9 8 54 20 -29
F 1 1.9 6 54 11 1
F 1 1.9 5 54 12 1
F 1 2.0 11 54 5 -1
F 1 2.0 12 54 6 -1
F 15 3.7 22 40 5 -119
F 21 4.2 6 67 18 33
F 3 2.0 6 55 27 -59
F 3 2.0 5 55 28 -59
F 10 2.5 16 49 18 108
F 9 2.5 17 123 35 7
F 5 2.3 13 13 32 -155
F 6 2.3 31 67 18 44
F 7 2.3 29 67 19 44
F 8 2.3 14 13 30 -155
F 6 2.3 14 13 28 -155
F 5 2.3 27 67 22 44
F 7 2.3 25 67 23 44
F 8 2.3 13 13 26 -155
F 9 2.3 5 7 17 -163
F 10 2.3 6 7 18 -163
F 7 2.3 19 37 43 -144
F 8 2.3 20 37 44 -144
F 6 2.3 21 37 45 -144
F 5 2.3 22 37 46 -144
F 11 2.3 7 7 23 -163
F 12 2.3 8 7 24 -163
F 1 1.7 12 55 11 0
F 4 1.7 26 90 8 -135
F 1 1.7 3 0 5 0
F 4 1.7 2 0 8 -45 | Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 6.94 11.31 11.31 90 90 90 | Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 31 o o o 0 30 o o o 0 56 o o o 0 33 o o o 0 58 o o o 0 32 o o o 1 35 o - o 1 34 o o - 1 59 o o o 1 28 o - - 1 57 + o o 1 29 o o o 2 37 o o o 2 58 o o o 2 36 o o o 2 26 o o o 2 27 o o o 2 56 + o o 3 24 o - - 3 57 o o o 3 25 o o o 3 38 o - o 3 39 o o - 3 59 o o o 4 40 o o o 4 31 o o o 4 48 o o o 4 32 o o o 4 37 o o o 4 53 o o o 4 58 o o o 4 45 o o o 4 26 o o o 5 33 o o o 5 49 o o o 5 41 o o o 5 30 o o o 5 44 o o o 5 27 o o o 5 58 o o o 5 52 o o o 5 36 o o o 6 54 o o o 6 38 o o + 6 46 o o o 6 24 o o o 6 50 o o o 6 42 o o o 6 28 o o o 6 34 o + o 6 59 o + + 7 47 o o o 7 25 o o o 7 39 o o - 7 55 o o o 7 59 o o o 7 35 o - o 7 43 o o o 7 29 o o o 7 51 o o o 8 34 - o o 8 53 - o o 8 29 - o + 8 21 - o o 8 16 o o o 8 24 o - o 8 57 o o + 8 48 o o o 8 39 o o o 9 20 - o o 9 28 - o - 9 52 - o o 9 35 - o o 9 38 o o o 9 49 o o o 9 57 o + o 9 25 o + o 9 17 o o o 10 26 - o o 10 18 - o o 10 36 - o o 10 50 - o o 10 56 o o o 10 32 o o o 10 30 o o o 10 22 o o o 10 54 o o o 11 51 - o o 11 37 - o o 11 27 - o o 11 19 - o o 11 55 o o o 11 31 o o o 11 23 o o o 11 33 o o o 11 56 o o o 12 17 o - o 12 22 o - o 12 23 o o o 12 16 o o o 12 41 o - o 12 46 o - o 12 47 o o o 12 40 o o o 12 14 o o o 13 45 o o - 13 43 o o o 13 42 o o - 13 44 o o o 13 21 o o - 13 19 o o o 13 18 o o - 13 20 o o o 13 15 o o o 14 41 o - o 14 46 o - o 14 47 o o o 14 40 o o o 15 45 o o - 15 43 o o o 15 42 o o - 15 44 o o o 16 53 - o o 16 22 o - o 16 24 o - o 16 40 o o o 16 23 o o o 16 48 o o o 17 52 - o o 17 49 o o o 17 41 o o o 17 22 o o o 17 25 o + o 17 23 o + o 18 26 o o o 18 50 o o o 18 42 o o o 18 21 o o o 18 54 + o o 18 20 o o + 19 43 o o o 19 51 o o o 19 27 o o o 19 21 o o - 19 55 + o o 19 20 o o o 20 44 o o o 20 28 o o - 20 52 o o o 20 49 + o o 21 53 o o o 21 29 o o + 21 45 o o o 21 48 + o o 22 50 - o o 22 30 o o o 22 54 o o o 22 46 o o o 23 51 - o o 23 47 o o o 23 55 o o o 23 31 o o o 24 38 o o + 24 39 o + o 24 46 o o o 25 38 o - o 25 39 o o - 25 47 o o o 26 36 o o o 26 37 o o o 26 45 o o o 27 36 o o o 27 37 o o o 27 44 o o o 28 34 o + o 28 35 o o + 28 42 o o o 29 34 o o - 29 35 o - o 29 43 o o o 30 32 o o o 30 33 o o o 30 41 o o o 31 32 o o o 31 33 o o o 31 40 o o o 32 56 o o o 32 58 o o o 32 45 o o o 32 48 o o o 32 54 o o o 33 56 o o o 33 58 o o o 33 44 o o o 33 49 o o o 33 55 o o o 34 59 o o + 34 57 + o + 34 46 o - o 34 50 o - o 34 53 o o o 35 59 o + o 35 57 + + o 35 47 o + o 35 51 o + o 35 52 o o o 36 58 o o o 36 56 + o o 36 41 o o o 36 50 o o o 36 52 o o o 37 58 o o o 37 56 + o o 37 40 o o o 37 51 o o o 37 53 o o o 38 57 o + o 38 59 o + o 38 42 o o - 38 49 o o o 38 54 o o - 39 57 o o + 39 59 o o + 39 43 o o + 39 48 o o o 39 55 o o + 40 48 o o o 40 47 o o o 40 46 o - o 40 53 o o o 41 49 o o o 41 52 o o o 41 47 o + o 41 46 o o o 42 54 o o o 42 45 o o o 42 44 o o + 42 50 o o o 43 55 o o o 43 51 o o o 43 45 o o - 43 44 o o o 44 49 o o o 44 52 o o o 45 48 o o o 45 53 o o o 46 54 o o o 46 50 o o o 47 55 o o o 47 51 o o o | 6.9 11.3 11.3
90 90 90
Li
0.25 0.50 0.50
Li
0.75 0.00 0.00
Li
0.75 0.50 0.50
Li
0.25 0.00 0.00
Th
0.50 0.35 0.65
Th
0.50 0.65 0.35
Th
0.50 0.85 0.85
Th
0.50 0.15 0.15
Th
0.00 0.16 0.84
Th
0.00 0.84 0.16
Th
0.00 0.66 0.66
Th
0.00 0.34 0.34
Th
0.26 0.00 0.50
Th
0.74 0.50 0.00
O
0.69 0.00 0.50
O
0.31 0.50 0.00
F
0.06 0.09 0.65
F
0.06 0.91 0.35
F
0.94 0.59 0.85
F
0.94 0.41 0.15
F
0.94 0.65 0.09
F
0.94 0.35 0.91
F
0.06 0.85 0.59
F
0.06 0.15 0.41
F
0.25 1.00 0.83
F
0.25 0.00 0.17
F
0.75 0.50 0.67
F
0.75 0.50 0.33
F
0.75 0.83 1.00
F
0.75 0.17 0.00
F
0.25 0.67 0.50
F
0.25 0.33 0.50
F
0.25 0.50 0.68
F
0.25 0.50 0.32
F
0.75 0.00 0.82
F
0.75 1.00 0.18
F
0.75 0.68 0.50
F
0.75 0.32 0.50
F
0.25 0.82 0.00
F
0.25 0.18 1.00
F
0.44 0.15 0.59
F
0.44 0.85 0.41
F
0.56 0.65 0.91
F
0.56 0.35 0.09
F
0.56 0.59 0.15
F
0.56 0.41 0.85
F
0.44 0.91 0.65
F
0.44 0.09 0.35
F
0.25 0.27 0.76
F
0.25 0.73 0.24
F
0.75 0.77 0.74
F
0.75 0.23 0.26
F
0.75 0.76 0.27
F
0.75 0.24 0.73
F
0.25 0.74 0.77
F
0.25 0.26 0.23
F
0.00 0.50 0.50
F
0.00 0.00 0.00
F
0.50 0.50 0.50
F
0.50 0.00 0.00 | mb-mp-gap-000134 | P42_12
F (2a) [Li]F.[Li]
F (2b) [Li]F.[Li]
Th (2c) F[Th](F)(F)(F)(F)F.[F].[F]
O (2c) [O].[F].[F].[F].[F].[F].[F].[F].[F]
Li (4d) [Li]F.[F].[F].[F].[F].[F]
Th (4e) F[Th](F)(F)(F)(F)F.[F].[F].[F]
Th (4f) F[Th](F)(F)(F)(F)F.[F].[F].[F]
F (8g) F[Th](F)(F)(F)F.F[Th](F)(F)F
F (8g) F[Th](F)(F)(F)F.F[Th](F)F.[O]
F (8g) F[Th](F)(F)(F)F.[O][Th](F)(F)F
F (8g) F[Th]F.[Li]F.F[Th].[F]
F (8g) F[Th]F.[Li]F.[F].[F].[F].[Th] |
K8O24Si8 | K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O | data_KSiO3
_symmetry_space_group_name_H-M Cmce
_cell_length_a 11.8
_cell_length_b 10.09
_cell_length_c 11.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 64
_chemical_formula_structural KSiO3
_chemical_formula_sum 'K16 Si16 O48'
_cell_volume 1340.44
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x+1/2, y, -z+1/2'
8 'x+1/2, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x, -y+1/2, z+1/2'
12 'x, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x, y+1/2, -z+1/2'
16 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.0 0.18 0.97 1.0
K K1 8 0.25 0.24 0.25 1.0
Si Si2 8 0.0 0.01 0.68 1.0
Si Si3 8 0.2 0.0 0.5 1.0
O O4 16 0.11 0.05 0.39 1.0
O O5 16 0.22 0.12 0.97 1.0
O O6 8 0.0 0.04 0.18 1.0
O O7 8 0.0 0.17 0.71 1.0
| data_KSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76
_cell_length_b 7.76
_cell_length_c 11.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 98.93
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSiO3
_chemical_formula_sum 'K8 Si8 O24'
_cell_volume 670.22
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.49 0.99 0.25 1.0
K K1 1 0.01 0.51 0.75 1.0
K K2 1 0.51 0.01 0.75 1.0
K K3 1 0.99 0.49 0.25 1.0
K K4 1 0.32 0.32 0.47 1.0
K K5 1 0.68 0.68 0.53 1.0
K K6 1 0.18 0.18 0.97 1.0
K K7 1 0.82 0.82 0.03 1.0
Si Si8 1 0.99 0.99 0.32 1.0
Si Si9 1 0.01 0.01 0.68 1.0
Si Si10 1 0.51 0.51 0.82 1.0
Si Si11 1 0.49 0.49 0.18 1.0
Si Si12 1 0.8 0.2 0.5 1.0
Si Si13 1 0.3 0.7 0.0 1.0
Si Si14 1 0.2 0.8 0.5 1.0
Si Si15 1 0.7 0.3 0.0 1.0
O O16 1 0.04 0.04 0.18 1.0
O O17 1 0.96 0.96 0.82 1.0
O O18 1 0.46 0.46 0.68 1.0
O O19 1 0.54 0.54 0.32 1.0
O O20 1 0.94 0.16 0.39 1.0
O O21 1 0.84 0.06 0.61 1.0
O O22 1 0.34 0.56 0.89 1.0
O O23 1 0.44 0.66 0.11 1.0
O O24 1 0.06 0.84 0.61 1.0
O O25 1 0.16 0.94 0.39 1.0
O O26 1 0.66 0.44 0.11 1.0
O O27 1 0.56 0.34 0.89 1.0
O O28 1 0.83 0.83 0.29 1.0
O O29 1 0.17 0.17 0.71 1.0
O O30 1 0.67 0.67 0.79 1.0
O O31 1 0.33 0.33 0.21 1.0
O O32 1 0.6 0.16 0.47 1.0
O O33 1 0.84 0.4 0.53 1.0
O O34 1 0.34 0.9 0.97 1.0
O O35 1 0.1 0.66 0.03 1.0
O O36 1 0.4 0.84 0.53 1.0
O O37 1 0.16 0.6 0.47 1.0
O O38 1 0.66 0.1 0.03 1.0
O O39 1 0.9 0.34 0.97 1.0
| K
K 1 7.4
K 2 5.9 1 90
K 1 5.9 3 51 2 -180
K 2 4.4 3 48 1 30
K 5 3.7 4 50 1 -60
K 2 3.9 3 41 5 171
K 4 3.9 1 41 6 -171
Si 8 3.6 6 43 4 -94
Si 7 3.6 5 43 2 94
Si 6 3.6 7 18 2 111
Si 5 3.6 8 18 4 -111
Si 3 3.7 4 10 6 -151
Si 12 3.1 1 63 8 -81
Si 2 3.7 1 10 5 -151
Si 12 3.1 4 63 8 81
O 5 4.3 12 69 14 69
O 6 4.3 11 69 9 0
O 11 1.6 5 6 6 0
O 12 1.6 6 6 5 0
O 13 1.7 4 50 20 144
O 13 1.7 21 106 3 37
O 11 1.7 19 111 2 -3
O 12 1.7 14 21 20 -39
O 15 1.7 2 50 23 -104
O 15 1.7 25 106 1 -37
O 12 1.7 16 21 24 -94
O 11 1.7 23 104 19 -120
O 9 1.6 8 52 20 0
O 10 1.6 7 52 19 0
O 11 1.6 19 99 28 122
O 12 1.6 20 99 24 -122
O 13 1.6 5 25 22 75
O 13 1.6 33 104 6 3
O 23 2.8 11 121 31 0
O 14 1.6 24 114 12 70
O 15 1.6 6 25 26 -75
O 15 1.6 37 104 5 -3
O 16 1.6 27 114 12 -70
O 28 2.8 11 121 31 0 | K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 7.76 7.76 11.26 90 90 98 | K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 0 34 o o - 0 36 o o o 0 25 o o o 0 31 o + o 0 16 o + o 0 23 o o o 0 28 o o o 0 19 o o o 0 38 o + o 0 32 o + o 1 33 - o o 1 39 - o o 1 24 o o o 1 30 - o o 1 17 - o o 1 29 o o o 1 18 o o o 1 37 o o o 1 35 o o + 1 22 o o o 2 36 o - o 2 34 o - o 2 29 o o o 2 18 o o o 2 27 o o o 2 30 o - o 2 17 o - o 2 32 o o o 2 21 o o o 2 38 o o + 3 26 o o o 3 39 o o - 3 33 o o o 3 28 o o o 3 19 o o o 3 31 + o o 3 16 + o o 3 20 o o o 3 35 + o o 3 37 + o o 4 25 o - o 4 20 - o o 4 29 o o o 4 37 o o o 4 32 o o o 4 31 o o o 4 19 o o o 4 18 o o o 5 19 o o o 5 30 o o o 5 18 o o o 5 36 o o o 5 33 o o o 5 28 o o o 5 24 + o o 5 21 o + o 6 29 o o o 6 17 - - o 6 16 o o + 6 39 - o o 6 34 o - o 6 27 o o o 6 22 o o o 6 31 o o + 7 30 o o - 7 26 o o o 7 23 o o o 7 38 o + o 7 35 + o o 7 17 o o - 7 16 + + o 7 28 o o o 8 28 o o o 8 20 o + o 8 25 + o o 8 16 + + o 9 17 - - o 9 21 - o o 9 24 o - o 9 29 o o o 10 18 o o o 10 22 o o o 10 27 o o o 10 30 o o o 11 31 o o o 11 23 o o o 11 26 o o o 11 19 o o o 12 32 o o o 12 20 o o o 12 21 o o o 12 33 o o o 13 35 o o o 13 22 o o - 13 23 o o o 13 34 o o - 14 37 o o o 14 25 o o o 14 24 o o o 14 36 o o o 15 38 o o o 15 27 o o - 15 26 o o o 15 39 o o - | 7.8 7.8 11.3
90 90 98
K
0.49 0.99 0.25
K
0.01 0.51 0.75
K
0.51 0.01 0.75
K
0.99 0.49 0.25
K
0.32 0.32 0.47
K
0.68 0.68 0.53
K
0.18 0.18 0.97
K
0.82 0.82 0.03
Si
0.99 0.99 0.32
Si
0.01 0.01 0.68
Si
0.51 0.51 0.82
Si
0.49 0.49 0.18
Si
0.80 0.20 0.50
Si
0.30 0.70 0.00
Si
0.20 0.80 0.50
Si
0.70 0.30 0.00
O
0.04 0.04 0.18
O
0.96 0.96 0.82
O
0.46 0.46 0.68
O
0.54 0.54 0.32
O
0.94 0.16 0.39
O
0.84 0.06 0.61
O
0.34 0.56 0.89
O
0.44 0.66 0.11
O
0.06 0.84 0.61
O
0.16 0.94 0.39
O
0.66 0.44 0.11
O
0.56 0.34 0.89
O
0.83 0.83 0.29
O
0.17 0.17 0.71
O
0.67 0.67 0.79
O
0.33 0.33 0.21
O
0.60 0.16 0.47
O
0.84 0.40 0.53
O
0.34 0.90 0.97
O
0.10 0.66 0.03
O
0.40 0.84 0.53
O
0.16 0.60 0.47
O
0.66 0.10 0.03
O
0.90 0.34 0.97 | mb-mp-gap-000138 | Cmce
Si (4d) [O][Si]([O])([O])[O]
K (4e) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O]
O (4f) O=[Si]
O (4f) O=[Si]
K (4f) [O][K].[O].[O].[O].[O].[O].[O].[O]
Si (4f) [O][Si]([O])([O])[O]
O (8g) O=[Si]
O (8g) [Si]O[Si] |
C4H24Cl4K2N4O8P2Pt2 | K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O | data_KPH12PtC2N2(ClO2)2
_symmetry_space_group_name_H-M P-1
_cell_length_a 8.27
_cell_length_b 8.88
_cell_length_c 8.95
_cell_angle_alpha 86.01
_cell_angle_beta 69.65
_cell_angle_gamma 85.82
_symmetry_Int_Tables_number 2
_chemical_formula_structural KPH12PtC2N2(ClO2)2
_chemical_formula_sum 'K2 P2 H24 Pt2 C4 N4 Cl4 O8'
_cell_volume 614.25
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.42 0.22 0.58 1.0
P P1 2 0.18 0.78 0.27 1.0
H H2 2 0.02 0.5 0.25 1.0
H H3 2 0.04 0.77 0.02 1.0
H H4 2 0.14 0.03 0.68 1.0
H H5 2 0.14 0.2 0.47 1.0
H H6 2 0.19 0.37 0.23 1.0
H H7 2 0.21 0.54 0.41 1.0
H H8 2 0.21 0.79 0.85 1.0
H H9 2 0.23 0.9 0.56 1.0
H H10 2 0.24 0.95 0.04 1.0
H H11 2 0.26 0.09 0.34 1.0
H H12 2 0.38 0.56 0.22 1.0
H H13 2 0.4 0.8 0.01 1.0
Pt Pt14 2 0.22 0.52 0.96 1.0
C C15 2 0.24 0.58 0.28 1.0
C C16 2 0.26 0.83 0.05 1.0
N N17 2 0.16 0.49 0.2 1.0
N N18 2 0.18 0.75 0.97 1.0
Cl Cl19 2 0.27 0.25 0.95 1.0
Cl Cl20 2 0.29 0.55 0.68 1.0
O O21 2 0.01 0.2 0.67 1.0
O O22 2 0.23 0.94 0.66 1.0
O O23 2 0.24 0.2 0.37 1.0
O O24 2 0.28 0.87 0.35 1.0
| data_KPH12PtC2N2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27
_cell_length_b 8.88
_cell_length_c 8.95
_cell_angle_alpha 86.01
_cell_angle_beta 69.65
_cell_angle_gamma 85.82
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPH12PtC2N2(ClO2)2
_chemical_formula_sum 'K2 P2 H24 Pt2 C4 N4 Cl4 O8'
_cell_volume 614.25
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.42 0.22 0.58 1.0
K K1 1 0.58 0.78 0.42 1.0
P P2 1 0.18 0.78 0.27 1.0
P P3 1 0.82 0.22 0.73 1.0
H H4 1 0.21 0.54 0.41 1.0
H H5 1 0.79 0.46 0.59 1.0
H H6 1 0.38 0.56 0.22 1.0
H H7 1 0.62 0.44 0.78 1.0
H H8 1 0.4 0.8 0.01 1.0
H H9 1 0.6 0.2 0.99 1.0
H H10 1 0.24 0.95 0.04 1.0
H H11 1 0.76 0.05 0.96 1.0
H H12 1 0.02 0.5 0.25 1.0
H H13 1 0.98 0.5 0.75 1.0
H H14 1 0.19 0.37 0.23 1.0
H H15 1 0.81 0.63 0.77 1.0
H H16 1 0.14 0.03 0.68 1.0
H H17 1 0.86 0.97 0.32 1.0
H H18 1 0.04 0.77 0.02 1.0
H H19 1 0.96 0.23 0.98 1.0
H H20 1 0.21 0.79 0.85 1.0
H H21 1 0.79 0.21 0.15 1.0
H H22 1 0.14 0.2 0.47 1.0
H H23 1 0.86 0.8 0.53 1.0
H H24 1 0.26 0.09 0.34 1.0
H H25 1 0.74 0.91 0.66 1.0
H H26 1 0.23 0.9 0.56 1.0
H H27 1 0.77 0.1 0.44 1.0
Pt Pt28 1 0.22 0.52 0.96 1.0
Pt Pt29 1 0.78 0.48 0.04 1.0
C C30 1 0.24 0.58 0.28 1.0
C C31 1 0.76 0.42 0.72 1.0
C C32 1 0.26 0.83 0.05 1.0
C C33 1 0.74 0.17 0.95 1.0
N N34 1 0.16 0.49 0.2 1.0
N N35 1 0.84 0.51 0.8 1.0
N N36 1 0.18 0.75 0.97 1.0
N N37 1 0.82 0.25 0.03 1.0
Cl Cl38 1 0.27 0.25 0.95 1.0
Cl Cl39 1 0.73 0.75 0.05 1.0
Cl Cl40 1 0.29 0.55 0.68 1.0
Cl Cl41 1 0.71 0.45 0.32 1.0
O O42 1 0.28 0.87 0.35 1.0
O O43 1 0.72 0.13 0.65 1.0
O O44 1 0.99 0.8 0.33 1.0
O O45 1 0.01 0.2 0.67 1.0
O O46 1 0.24 0.2 0.37 1.0
O O47 1 0.76 0.8 0.63 1.0
O O48 1 0.23 0.94 0.66 1.0
O O49 1 0.77 0.06 0.34 1.0
| K
K 1 5.2
P 2 3.9 1 82
P 1 3.9 2 82 3 -180
H 3 2.4 1 14 2 -154
H 4 2.4 2 14 1 154
H 5 1.8 3 69 2 -69
H 6 1.8 4 69 1 69
H 3 2.4 7 69 5 -175
H 4 2.4 8 69 6 175
H 9 1.8 3 68 7 174
H 10 1.8 4 68 8 -174
H 5 2.5 3 74 7 -93
H 6 2.5 4 74 8 93
H 13 1.7 5 67 7 61
H 14 1.7 6 67 8 -61
H 1 2.9 15 81 5 118
H 2 2.9 16 81 6 -118
H 11 2.5 3 72 9 94
H 12 2.5 4 72 10 -94
H 2 4.0 8 63 5 74
H 1 4.0 7 63 6 -74
H 17 2.3 15 4 1 127
H 18 2.3 16 4 2 -127
H 23 1.6 15 79 17 -37
H 24 1.6 16 79 18 37
H 21 2.7 2 46 3 -32
H 22 2.7 1 46 4 32
Pt 21 2.6 8 45 10 -22
Pt 22 2.6 7 45 9 22
C 7 1.1 5 36 3 -44
C 8 1.1 6 36 4 44
C 9 1.1 11 36 3 44
C 10 1.1 12 36 4 -44
N 13 1.0 15 37 31 41
N 14 1.0 16 37 32 -41
N 21 1.0 29 49 27 166
N 22 1.0 30 49 28 -166
Cl 29 2.3 10 43 1 54
Cl 30 2.3 9 43 2 -54
Cl 29 2.3 21 65 5 17
Cl 30 2.3 22 65 6 -17
O 3 1.5 27 28 31 -104
O 4 1.5 28 28 32 104
O 24 1.7 18 50 26 -168
O 23 1.7 17 50 25 168
O 25 1.0 23 38 15 36
O 26 1.0 24 38 16 -36
O 27 1.0 21 43 43 -156
O 28 1.0 22 43 44 156 | K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 8.27 8.88 8.95 86 69 85 | K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 0 46 o o o 0 45 o o o 0 24 o o o 0 22 o o o 0 16 o o o 0 48 o - o 0 26 o - o 0 40 o o o 0 38 o o o 0 49 o o o 0 27 o o o 0 43 o o o 0 41 o o o 1 40 o o o 1 42 o o o 1 48 o o o 1 26 o o o 1 41 o o o 1 39 o o o 1 49 o + o 1 27 o + o 1 47 o o o 1 44 o o o 1 25 o o o 1 23 o o o 1 17 o o o 2 44 - o o 2 30 o o o 2 32 o o o 2 42 o o o 3 43 o o o 3 33 o o o 3 31 o o o 3 45 + o o 4 30 o o o 4 40 o o o 5 31 o o o 5 41 o o o 6 30 o o o 7 31 o o o 8 32 o o o 8 39 o o o 9 33 o o o 9 38 o o o 10 32 o o o 10 38 o + - 11 33 o o o 11 39 o - + 12 34 o o o 12 28 o o - 12 41 - o o 13 35 o o o 13 29 o o + 13 40 + o o 14 34 o o o 14 28 o o - 14 38 o o - 15 35 o o o 15 29 o o + 15 39 o o + 16 48 o - o 16 45 o o o 17 49 o + o 17 44 o o o 18 36 o o - 18 28 o o - 18 39 - o o 19 37 o o + 19 29 o o + 19 38 + o o 20 36 o o o 20 28 o o o 20 40 o o o 21 37 o o o 21 29 o o o 21 41 o o o 22 46 o o o 22 45 o o o 23 47 o o o 23 44 o o o 24 46 o o o 25 47 o o o 26 48 o o o 26 42 o o o 27 49 o o o 27 43 o o o 28 34 o o + 28 36 o o o 28 38 o o o 28 40 o o o 29 41 o o o 29 39 o o o 29 37 o o o 29 35 o o - | 8.3 8.9 9.0
86 69 85
K
0.42 0.22 0.58
K
0.58 0.78 0.42
P
0.18 0.78 0.27
P
0.82 0.22 0.73
H
0.21 0.54 0.41
H
0.79 0.46 0.59
H
0.38 0.56 0.22
H
0.62 0.44 0.78
H
0.40 0.80 0.01
H
0.60 0.20 0.99
H
0.24 0.95 0.04
H
0.76 0.05 0.96
H
0.02 0.50 0.25
H
0.98 0.50 0.75
H
0.19 0.37 0.23
H
0.81 0.63 0.77
H
0.14 0.03 0.68
H
0.86 0.97 0.32
H
0.04 0.77 0.02
H
0.96 0.23 0.98
H
0.21 0.79 0.85
H
0.79 0.21 0.15
H
0.14 0.20 0.47
H
0.86 0.80 0.53
H
0.26 0.09 0.34
H
0.74 0.91 0.66
H
0.23 0.90 0.56
H
0.77 0.10 0.44
Pt
0.22 0.52 0.96
Pt
0.78 0.48 0.04
C
0.24 0.58 0.28
C
0.76 0.42 0.72
C
0.26 0.83 0.05
C
0.74 0.17 0.95
N
0.16 0.49 0.20
N
0.84 0.51 0.80
N
0.18 0.75 0.97
N
0.82 0.25 0.03
Cl
0.27 0.25 0.95
Cl
0.73 0.75 0.05
Cl
0.29 0.55 0.68
Cl
0.71 0.45 0.32
O
0.28 0.87 0.35
O
0.72 0.13 0.65
O
0.99 0.80 0.33
O
0.01 0.20 0.67
O
0.24 0.20 0.37
O
0.76 0.80 0.63
O
0.23 0.94 0.66
O
0.77 0.06 0.34 | mb-mp-gap-000142 | P-1
O (2i) O
O (2i) O
C (2i) [CH2][N]
C (2i) [CH2][N]
H (2i) [CH]
H (2i) [CH]
H (2i) [CH]
H (2i) [CH]
P (2i) [C]P(=O)([O])[C]
O (2i) [H].[H].O=[P]
O (2i) [H].[H].O=[P]
Cl (2i) [H].[H].[H].[H].Cl[Pt].[K]
Cl (2i) [H].[H].[H].[H].Cl[Pt].[K]
K (2i) [H].[O][K].[O].[Cl].[Cl].[Cl].[OH].[OH].[OH]
N (2i) [NH2]
N (2i) [NH2]
H (2i) [NH]
H (2i) [NH]
H (2i) [NH]
H (2i) [NH]
Pt (2i) [N][Pt](Cl)(Cl)[N]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH] |
Cu20O56Si16 | Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Cu5(Si2O7)2
_symmetry_space_group_name_H-M Pbca
_cell_length_a 5.57
_cell_length_b 20.02
_cell_length_c 9.48
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 61
_chemical_formula_structural Cu5(Si2O7)2
_chemical_formula_sum 'Cu20 Si16 O56'
_cell_volume 1057.44
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 8 0.03 0.5 0.68 1.0
Si Si1 8 0.08 0.64 0.44 1.0
Si Si2 8 0.08 0.65 0.91 1.0
Cu Cu3 8 0.18 0.24 0.25 1.0
Cu Cu4 4 0.0 0.0 0.5 1.0
O O5 8 0.07 0.67 0.28 1.0
O O6 8 0.07 0.7 0.77 1.0
O O7 8 0.1 0.57 0.86 1.0
O O8 8 0.1 0.56 0.46 1.0
O O9 8 0.15 0.53 0.16 1.0
O O10 8 0.17 0.17 0.51 1.0
O O11 8 0.17 0.17 0.99 1.0
| data_Cu5(Si2O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57
_cell_length_b 9.48
_cell_length_c 20.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu5(Si2O7)2
_chemical_formula_sum 'Cu20 Si16 O56'
_cell_volume 1057.44
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.82 0.75 0.24 1.0
Cu Cu1 1 0.68 0.25 0.76 1.0
Cu Cu2 1 0.32 0.25 0.26 1.0
Cu Cu3 1 0.18 0.75 0.74 1.0
Cu Cu4 1 0.18 0.25 0.76 1.0
Cu Cu5 1 0.32 0.75 0.24 1.0
Cu Cu6 1 0.68 0.75 0.74 1.0
Cu Cu7 1 0.82 0.25 0.26 1.0
Cu Cu8 1 0.47 0.68 1.0 1.0
Cu Cu9 1 0.03 0.18 0.0 1.0
Cu Cu10 1 0.97 0.32 0.5 1.0
Cu Cu11 1 0.53 0.82 0.5 1.0
Cu Cu12 1 0.53 0.32 0.0 1.0
Cu Cu13 1 0.97 0.82 1.0 1.0
Cu Cu14 1 0.03 0.68 0.5 1.0
Cu Cu15 1 0.47 0.18 0.5 1.0
Cu Cu16 1 0.5 0.0 0.0 1.0
Cu Cu17 1 0.0 0.5 0.0 1.0
Cu Cu18 1 0.0 0.0 0.5 1.0
Cu Cu19 1 0.5 0.5 0.5 1.0
Si Si20 1 0.08 0.94 0.14 1.0
Si Si21 1 0.42 0.44 0.86 1.0
Si Si22 1 0.58 0.06 0.36 1.0
Si Si23 1 0.92 0.56 0.64 1.0
Si Si24 1 0.92 0.06 0.86 1.0
Si Si25 1 0.58 0.56 0.14 1.0
Si Si26 1 0.42 0.94 0.64 1.0
Si Si27 1 0.08 0.44 0.36 1.0
Si Si28 1 0.58 0.09 0.15 1.0
Si Si29 1 0.92 0.59 0.85 1.0
Si Si30 1 0.08 0.91 0.35 1.0
Si Si31 1 0.42 0.41 0.65 1.0
Si Si32 1 0.42 0.91 0.85 1.0
Si Si33 1 0.08 0.41 0.15 1.0
Si Si34 1 0.92 0.09 0.65 1.0
Si Si35 1 0.58 0.59 0.35 1.0
O O36 1 0.07 0.78 0.17 1.0
O O37 1 0.43 0.28 0.83 1.0
O O38 1 0.57 0.22 0.33 1.0
O O39 1 0.93 0.72 0.67 1.0
O O40 1 0.93 0.22 0.83 1.0
O O41 1 0.57 0.72 0.17 1.0
O O42 1 0.43 0.78 0.67 1.0
O O43 1 0.07 0.28 0.33 1.0
O O44 1 0.1 0.96 0.06 1.0
O O45 1 0.4 0.46 0.94 1.0
O O46 1 0.6 0.04 0.44 1.0
O O47 1 0.9 0.54 0.56 1.0
O O48 1 0.9 0.04 0.94 1.0
O O49 1 0.6 0.54 0.06 1.0
O O50 1 0.4 0.96 0.56 1.0
O O51 1 0.1 0.46 0.44 1.0
O O52 1 0.33 0.01 0.17 1.0
O O53 1 0.17 0.51 0.83 1.0
O O54 1 0.83 0.99 0.33 1.0
O O55 1 0.67 0.49 0.67 1.0
O O56 1 0.67 0.99 0.83 1.0
O O57 1 0.83 0.49 0.17 1.0
O O58 1 0.17 0.01 0.67 1.0
O O59 1 0.33 0.51 0.33 1.0
O O60 1 0.83 0.01 0.17 1.0
O O61 1 0.67 0.51 0.83 1.0
O O62 1 0.33 0.99 0.33 1.0
O O63 1 0.17 0.49 0.67 1.0
O O64 1 0.17 0.99 0.83 1.0
O O65 1 0.33 0.49 0.17 1.0
O O66 1 0.67 0.01 0.67 1.0
O O67 1 0.83 0.51 0.33 1.0
O O68 1 0.57 0.23 0.2 1.0
O O69 1 0.93 0.73 0.8 1.0
O O70 1 0.07 0.77 0.3 1.0
O O71 1 0.43 0.27 0.7 1.0
O O72 1 0.43 0.77 0.8 1.0
O O73 1 0.07 0.27 0.2 1.0
O O74 1 0.93 0.23 0.7 1.0
O O75 1 0.57 0.73 0.3 1.0
O O76 1 0.6 0.14 0.07 1.0
O O77 1 0.9 0.64 0.93 1.0
O O78 1 0.1 0.86 0.43 1.0
O O79 1 0.4 0.36 0.57 1.0
O O80 1 0.4 0.86 0.93 1.0
O O81 1 0.1 0.36 0.07 1.0
O O82 1 0.9 0.14 0.57 1.0
O O83 1 0.6 0.64 0.43 1.0
O O84 1 0.35 0.16 0.97 1.0
O O85 1 0.15 0.66 0.03 1.0
O O86 1 0.85 0.84 0.53 1.0
O O87 1 0.65 0.34 0.47 1.0
O O88 1 0.65 0.84 0.03 1.0
O O89 1 0.85 0.34 0.97 1.0
O O90 1 0.15 0.16 0.47 1.0
O O91 1 0.35 0.66 0.53 1.0
| Cu
Cu 1 11.6
Cu 1 5.6 2 61
Cu 2 5.5 3 78 1 60
Cu 2 2.8 4 61 3 -83
Cu 1 2.8 3 59 4 -76
Cu 4 2.8 2 61 5 -180
Cu 3 2.8 1 59 6 -180
Cu 7 5.4 4 77 2 -76
Cu 3 5.5 8 107 6 89
Cu 8 4.9 2 16 3 155
Cu 7 4.9 4 80 11 49
Cu 10 3.1 3 72 8 -25
Cu 9 3.1 7 76 4 -156
Cu 12 3.1 4 67 6 -2
Cu 11 3.1 3 54 8 -151
Cu 13 3.0 10 62 3 90
Cu 10 3.0 13 68 17 -177
Cu 16 3.1 3 84 5 61
Cu 16 3.0 12 0 15 91
Si 6 3.0 1 116 18 -70
Si 5 3.0 2 62 9 2
Si 8 3.0 3 62 16 35
Si 7 3.0 11 12 20 -157
Si 2 3.0 22 99 5 -114
Si 1 3.0 6 62 13 -2
Si 4 3.0 7 62 12 -35
Si 3 3.0 15 12 20 157
Si 8 3.1 3 64 17 -9
Si 7 3.1 22 48 14 41
Si 6 3.1 15 38 12 -84
Si 5 3.1 2 64 20 -9
Si 4 3.1 7 64 9 40
Si 3 3.1 18 12 26 103
Si 2 3.1 11 38 16 84
Si 1 3.1 6 64 20 9
O 21 1.7 6 36 34 23
O 22 1.7 2 36 5 44
O 23 1.7 3 36 8 44
O 24 1.7 7 36 27 75
O 25 1.7 2 36 38 -103
O 26 1.7 6 36 1 -44
O 27 1.7 7 36 4 -44
O 28 1.7 3 36 39 -103
O 21 1.6 37 120 42 82
O 22 1.6 9 35 38 25
O 23 1.6 16 33 39 156
O 24 1.6 11 35 20 -48
O 25 1.6 41 120 38 -82
O 26 1.6 13 35 42 -25
O 27 1.6 12 33 43 -156
O 28 1.6 15 35 20 48
O 29 1.6 3 70 17 -61
O 22 1.7 38 103 46 -116
O 1 3.0 12 46 36 179
O 32 1.6 24 18 40 -54
O 33 1.6 7 70 43 -117
O 26 1.7 42 103 50 116
O 5 3.0 19 27 16 -105
O 36 1.6 28 18 44 54
O 29 1.6 53 114 8 81
O 30 1.6 22 19 38 54
O 31 1.6 55 21 6 -101
O 32 1.6 4 37 56 -178
O 33 1.6 57 114 4 -81
O 34 1.6 26 19 42 -54
O 35 1.6 59 21 2 101
O 36 1.6 8 37 60 178
O 29 1.7 8 32 3 37
O 30 1.7 7 32 40 66
O 31 1.7 6 32 37 66
O 32 1.7 5 32 2 37
O 33 1.7 4 32 7 -37
O 34 1.7 3 32 44 -66
O 35 1.7 2 32 41 -66
O 36 1.7 1 32 6 -37
O 29 1.6 17 33 13 -19
O 30 1.6 14 23 62 -53
O 31 1.6 15 23 63 -53
O 32 1.6 20 33 16 -19
O 33 1.6 9 23 65 53
O 34 1.6 18 33 10 19
O 35 1.6 11 23 67 53
O 36 1.6 20 33 12 19
O 46 2.9 38 64 49 -48
O 18 1.9 50 51 45 -1
O 12 1.9 51 92 48 -49
O 20 1.9 16 38 11 36
O 50 2.9 42 64 86 72
O 46 2.8 49 32 78 -25
O 19 1.9 16 34 47 -103
O 20 1.9 12 38 15 -36 | Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 5.57 9.48 20.02 90 90 90 | Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 41 o o o 0 75 o o o 0 36 + o o 0 70 + o o 1 71 o o o 1 37 o o o 1 74 o o o 1 40 o o o 2 73 o o o 2 43 o o o 2 68 o o o 2 38 o o o 3 39 - o o 3 69 - o o 3 42 o o o 3 72 o o o 4 74 - o o 4 40 - o o 4 71 o o o 4 37 o o o 5 36 o o o 5 70 o o o 5 41 o o o 5 75 o o o 6 42 o o o 6 72 o o o 6 39 o o o 6 69 o o o 7 68 o o o 7 38 o o o 7 73 + o o 7 43 + o o 8 85 o o + 8 80 o o o 8 49 o o + 8 88 o o + 9 48 - o - 9 89 - o - 9 84 o o - 9 81 o o o 10 82 o o o 10 87 o o o 10 90 + o o 10 51 + o o 11 91 o o o 11 50 o o o 11 83 o o o 11 86 o o o 12 84 o o - 12 45 o o - 12 76 o o o 12 89 o o - 13 77 o o o 13 88 o o + 13 85 + o + 13 44 + o + 14 47 - o o 14 86 - o o 14 91 o o o 14 78 o o o 15 90 o o o 15 79 o o o 15 46 o o o 15 87 o o o 16 80 o - - 16 84 o o - 16 88 o - o 16 76 o o o 17 89 - o - 17 77 - o - 17 81 o o o 17 85 o o o 18 86 - - o 18 82 - o o 18 78 o - o 18 90 o o o 19 79 o o o 19 91 o o o 19 87 o o o 19 83 o o o 20 36 o o o 20 60 - + o 20 44 o o o 20 52 o + o 21 53 o o o 21 45 o o o 21 37 o o o 21 61 o o o 22 62 o - o 22 38 o o o 22 54 o - o 22 46 o o o 23 47 o o o 23 55 o o o 23 63 + o o 23 39 o o o 24 56 o - o 24 48 o o o 24 64 + - o 24 40 o o o 25 65 o o o 25 41 o o o 25 49 o o o 25 57 o o o 26 50 o o o 26 58 o + o 26 42 o o o 26 66 o + o 27 43 o o o 27 67 - o o 27 59 o o o 27 51 o o o 28 52 o o o 28 68 o o o 28 60 o o o 28 76 o o o 29 61 o o o 29 77 o o o 29 53 + o o 29 69 o o o 30 70 o o o 30 54 - o o 30 78 o o o 30 62 o o o 31 79 o o o 31 63 o o o 31 71 o o o 31 55 o o o 32 80 o o o 32 64 o o o 32 72 o o o 32 56 o o o 33 73 o o o 33 57 - o o 33 81 o o o 33 65 o o o 34 66 o o o 34 82 o o o 34 58 + o o 34 74 o o o 35 59 o o o 35 75 o o o 35 67 o o o 35 83 o o o | 5.6 9.5 20.0
90 90 90
Cu
0.82 0.75 0.24
Cu
0.68 0.25 0.76
Cu
0.32 0.25 0.26
Cu
0.18 0.75 0.74
Cu
0.18 0.25 0.76
Cu
0.32 0.75 0.24
Cu
0.68 0.75 0.74
Cu
0.82 0.25 0.26
Cu
0.47 0.68 1.00
Cu
0.03 0.18 0.00
Cu
0.97 0.32 0.50
Cu
0.53 0.82 0.50
Cu
0.53 0.32 0.00
Cu
0.97 0.82 1.00
Cu
0.03 0.68 0.50
Cu
0.47 0.18 0.50
Cu
0.50 0.00 0.00
Cu
0.00 0.50 0.00
Cu
0.00 0.00 0.50
Cu
0.50 0.50 0.50
Si
0.08 0.94 0.14
Si
0.42 0.44 0.86
Si
0.58 0.06 0.36
Si
0.92 0.56 0.64
Si
0.92 0.06 0.86
Si
0.58 0.56 0.14
Si
0.42 0.94 0.64
Si
0.08 0.44 0.36
Si
0.58 0.09 0.15
Si
0.92 0.59 0.85
Si
0.08 0.91 0.35
Si
0.42 0.41 0.65
Si
0.42 0.91 0.85
Si
0.08 0.41 0.15
Si
0.92 0.09 0.65
Si
0.58 0.59 0.35
O
0.07 0.78 0.17
O
0.43 0.28 0.83
O
0.57 0.22 0.33
O
0.93 0.72 0.67
O
0.93 0.22 0.83
O
0.57 0.72 0.17
O
0.43 0.78 0.67
O
0.07 0.28 0.33
O
0.10 0.96 0.06
O
0.40 0.46 0.94
O
0.60 0.04 0.44
O
0.90 0.54 0.56
O
0.90 0.04 0.94
O
0.60 0.54 0.06
O
0.40 0.96 0.56
O
0.10 0.46 0.44
O
0.33 0.01 0.17
O
0.17 0.51 0.83
O
0.83 0.99 0.33
O
0.67 0.49 0.67
O
0.67 0.99 0.83
O
0.83 0.49 0.17
O
0.17 0.01 0.67
O
0.33 0.51 0.33
O
0.83 0.01 0.17
O
0.67 0.51 0.83
O
0.33 0.99 0.33
O
0.17 0.49 0.67
O
0.17 0.99 0.83
O
0.33 0.49 0.17
O
0.67 0.01 0.67
O
0.83 0.51 0.33
O
0.57 0.23 0.20
O
0.93 0.73 0.80
O
0.07 0.77 0.30
O
0.43 0.27 0.70
O
0.43 0.77 0.80
O
0.07 0.27 0.20
O
0.93 0.23 0.70
O
0.57 0.73 0.30
O
0.60 0.14 0.07
O
0.90 0.64 0.93
O
0.10 0.86 0.43
O
0.40 0.36 0.57
O
0.40 0.86 0.93
O
0.10 0.36 0.07
O
0.90 0.14 0.57
O
0.60 0.64 0.43
O
0.35 0.16 0.97
O
0.15 0.66 0.03
O
0.85 0.84 0.53
O
0.65 0.34 0.47
O
0.65 0.84 0.03
O
0.85 0.34 0.97
O
0.15 0.16 0.47
O
0.35 0.66 0.53 | mb-mp-gap-000148 | Pbca
Cu (4b) [O][Cu]([O])([O])[O].[O].[O]
O (8c) [Cu]O[Cu].[Cu]
Cu (8c) [O][Cu]([O])([O])([O])[O]
Cu (8c) [O][Cu]([O])([O])[O]
Si (8c) [O][Si]([O])([O])[O]
Si (8c) [O][Si]([O])([O])[O]
O (8c) [Si]O[Cu]
O (8c) [Si]O[Cu].[Cu]
O (8c) [Si]O[Cu].[Cu]
O (8c) [Si]O[Cu][Cu]
O (8c) [Si]O[Si]
O (8c) [Si]O[Si] |
S36Sb16Sm12 | Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S | data_Sm3Sb4S9
_symmetry_space_group_name_H-M Pnma
_cell_length_a 15.86
_cell_length_b 3.85
_cell_length_c 24.59
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural Sm3Sb4S9
_chemical_formula_sum 'Sm12 Sb16 S36'
_cell_volume 1501.79
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 4 0.04 0.25 0.27 1.0
Sm Sm1 4 0.13 0.25 0.44 1.0
Sm Sm2 4 0.17 0.75 0.82 1.0
Sb Sb3 4 0.04 0.75 0.09 1.0
Sb Sb4 4 0.1 0.25 0.6 1.0
Sb Sb5 4 0.15 0.25 1.0 1.0
Sb Sb6 4 0.23 0.75 0.18 1.0
S S7 4 0.05 0.75 0.36 1.0
S S8 4 0.05 0.25 0.79 1.0
S S9 4 0.06 0.75 0.53 1.0
S S10 4 0.07 0.75 0.92 1.0
S S11 4 0.13 0.25 0.16 1.0
S S12 4 0.13 0.75 0.69 1.0
S S13 4 0.2 0.75 0.27 1.0
S S14 4 0.25 0.75 0.4 1.0
S S15 4 0.25 0.25 0.52 1.0
| data_Sm3Sb4S9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85
_cell_length_b 15.86
_cell_length_c 24.59
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Sb4S9
_chemical_formula_sum 'Sm12 Sb16 S36'
_cell_volume 1501.79
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75 0.37 0.06 1.0
Sm Sm1 1 0.75 0.87 0.44 1.0
Sm Sm2 1 0.25 0.63 0.94 1.0
Sm Sm3 1 0.25 0.13 0.56 1.0
Sm Sm4 1 0.75 0.17 0.18 1.0
Sm Sm5 1 0.75 0.67 0.32 1.0
Sm Sm6 1 0.25 0.83 0.82 1.0
Sm Sm7 1 0.25 0.33 0.68 1.0
Sm Sm8 1 0.75 0.46 0.23 1.0
Sm Sm9 1 0.75 0.96 0.27 1.0
Sm Sm10 1 0.25 0.54 0.77 1.0
Sm Sm11 1 0.25 0.04 0.73 1.0
Sb Sb12 1 0.75 0.35 0.5 1.0
Sb Sb13 1 0.75 0.85 1.0 1.0
Sb Sb14 1 0.25 0.65 0.5 1.0
Sb Sb15 1 0.25 0.15 0.0 1.0
Sb Sb16 1 0.75 0.04 0.91 1.0
Sb Sb17 1 0.75 0.54 0.59 1.0
Sb Sb18 1 0.25 0.96 0.09 1.0
Sb Sb19 1 0.25 0.46 0.41 1.0
Sb Sb20 1 0.75 0.4 0.9 1.0
Sb Sb21 1 0.75 0.9 0.6 1.0
Sb Sb22 1 0.25 0.6 0.1 1.0
Sb Sb23 1 0.25 0.1 0.4 1.0
Sb Sb24 1 0.75 0.23 0.82 1.0
Sb Sb25 1 0.75 0.73 0.68 1.0
Sb Sb26 1 0.25 0.77 0.18 1.0
Sb Sb27 1 0.25 0.27 0.32 1.0
S S28 1 0.75 0.25 0.6 1.0
S S29 1 0.75 0.75 0.9 1.0
S S30 1 0.25 0.75 0.4 1.0
S S31 1 0.25 0.25 0.1 1.0
S S32 1 0.75 0.05 0.64 1.0
S S33 1 0.75 0.55 0.86 1.0
S S34 1 0.25 0.95 0.36 1.0
S S35 1 0.25 0.45 0.14 1.0
S S36 1 0.75 0.45 0.71 1.0
S S37 1 0.75 0.95 0.79 1.0
S S38 1 0.25 0.55 0.29 1.0
S S39 1 0.25 0.05 0.21 1.0
S S40 1 0.75 0.2 0.73 1.0
S S41 1 0.75 0.7 0.77 1.0
S S42 1 0.25 0.8 0.27 1.0
S S43 1 0.25 0.3 0.23 1.0
S S44 1 0.75 0.07 0.08 1.0
S S45 1 0.75 0.57 0.42 1.0
S S46 1 0.25 0.93 0.92 1.0
S S47 1 0.25 0.43 0.58 1.0
S S48 1 0.75 0.06 0.47 1.0
S S49 1 0.75 0.56 0.03 1.0
S S50 1 0.25 0.94 0.53 1.0
S S51 1 0.25 0.44 0.97 1.0
S S52 1 0.75 0.25 0.98 1.0
S S53 1 0.75 0.75 0.52 1.0
S S54 1 0.25 0.75 0.02 1.0
S S55 1 0.25 0.25 0.48 1.0
S S56 1 0.75 0.13 0.31 1.0
S S57 1 0.75 0.63 0.19 1.0
S S58 1 0.25 0.87 0.69 1.0
S S59 1 0.25 0.37 0.81 1.0
S S60 1 0.75 0.37 0.34 1.0
S S61 1 0.75 0.87 0.16 1.0
S S62 1 0.25 0.63 0.66 1.0
S S63 1 0.25 0.13 0.84 1.0
| Sm
Sm 1 12.1
Sm 2 13.0 1 121
Sm 3 12.1 2 59 1 0
Sm 1 4.2 4 32 2 161
Sm 2 4.2 1 7 5 0
Sm 3 4.2 2 32 6 -162
Sm 4 4.2 3 7 7 0
Sm 6 4.1 1 20 5 0
Sm 2 4.4 6 67 9 -180
Sm 8 4.1 3 20 7 0
Sm 4 4.4 8 67 11 180
Sb 4 4.3 8 68 6 18
Sb 3 4.3 7 68 11 151
Sb 2 4.3 6 68 13 -29
Sb 1 4.3 5 68 9 -151
Sb 12 4.8 8 105 11 -24
Sb 15 3.3 13 47 8 52
Sb 10 4.8 6 105 9 24
Sb 13 3.3 15 47 6 -52
Sb 3 4.3 11 60 17 19
Sb 2 4.1 15 74 18 -56
Sb 1 4.3 9 60 19 -19
Sb 4 4.1 13 74 20 56
Sb 21 3.1 17 39 12 -24
Sb 22 3.1 18 39 11 24
Sb 23 3.1 19 39 10 24
Sb 24 3.1 20 39 9 -24
S 4 2.8 8 45 13 46
S 3 2.8 7 45 14 -46
S 2 2.8 6 45 15 -46
S 1 2.8 5 45 16 46
S 4 3.0 12 43 29 65
S 21 2.5 3 43 11 50
S 2 3.0 10 43 31 -65
S 23 2.5 1 43 9 -50
S 11 2.8 8 45 18 -49
S 7 2.9 30 91 26 -74
S 9 2.8 6 45 20 49
S 5 2.9 32 91 28 74
S 25 2.5 8 42 29 -17
S 26 2.5 7 42 30 17
S 27 2.5 6 42 31 17
S 28 2.5 5 42 32 -17
S 16 3.0 5 36 32 179
S 20 2.6 15 53 6 40
S 14 3.0 7 36 30 -179
S 18 2.6 13 53 8 -40
S 24 2.7 4 53 33 -12
S 23 2.7 1 44 36 173
S 22 2.7 2 53 35 12
S 21 2.7 3 44 34 -173
S 21 3.0 52 79 17 -27
S 15 2.6 2 39 22 -35
S 23 3.0 50 79 19 27
S 13 2.6 4 39 24 35
S 28 2.9 24 58 5 -25
S 9 2.9 27 21 23 93
S 26 2.9 22 58 7 25
S 11 2.9 25 21 21 -93
S 28 2.6 9 41 20 -51
S 27 2.6 10 41 19 51
S 26 2.6 11 41 18 51
S 25 2.6 12 41 17 -51 | Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.85 15.86 24.59 90 90 90 | Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 31 o o o 0 31 + o o 0 51 o o - 0 51 + o - 0 35 o o o 0 35 + o o 0 52 o o - 0 49 o o o 1 30 o o o 1 30 + o o 1 34 o o o 1 34 + o o 1 50 o o o 1 50 + o o 1 53 o o o 1 48 o + o 2 33 - o o 2 33 o o o 2 49 - o + 2 49 o o + 2 29 - o o 2 29 o o o 2 51 o o o 2 54 o o + 3 48 - o o 3 48 o o o 3 32 - o o 3 32 o o o 3 28 - o o 3 28 o o o 3 50 o - o 3 55 o o o 4 39 o o o 4 39 + o o 4 31 o o o 4 31 + o o 4 43 o o o 4 43 + o o 4 44 o o o 4 56 o o o 5 38 o o o 5 38 + o o 5 42 o o o 5 42 + o o 5 30 o o o 5 30 + o o 5 57 o o o 5 45 o o o 6 41 - o o 6 41 o o o 6 29 - o o 6 29 o o o 6 37 - o o 6 37 o o o 6 58 o o o 6 46 o o o 7 28 - o o 7 28 o o o 7 40 - o o 7 40 o o o 7 36 - o o 7 36 o o o 7 47 o o o 7 59 o o o 8 43 o o o 8 43 + o o 8 35 o o o 8 35 + o o 8 38 o o o 8 38 + o o 8 60 o o o 8 57 o o o 9 42 o o o 9 42 + o o 9 34 o o o 9 34 + o o 9 39 o + o 9 39 + + o 9 61 o o o 9 56 o + o 10 36 - o o 10 36 o o o 10 41 - o o 10 41 o o o 10 33 - o o 10 33 o o o 10 59 o o o 10 62 o o o 11 37 - - o 11 37 o - o 11 40 - o o 11 40 o o o 11 32 - o o 11 32 o o o 11 58 o - o 11 63 o o o 12 55 o o o 12 55 + o o 12 47 o o o 12 47 + o o 12 28 o o o 13 54 o o + 13 54 + o + 13 46 o o o 13 46 + o o 13 29 o o o 14 45 - o o 14 45 o o o 14 53 - o o 14 53 o o o 14 30 o o o 15 44 - o o 15 44 o o o 15 52 - o - 15 52 o o - 15 31 o o o 16 46 o - o 16 46 + - o 16 63 o o o 16 63 + o o 16 37 o - o 17 47 o o o 17 47 + o o 17 62 o o o 17 62 + o o 17 36 o o o 18 61 - o o 18 61 o o o 18 44 - + o 18 44 o + o 18 39 o + o 19 60 - o o 19 60 o o o 19 45 - o o 19 45 o o o 19 38 o o o 20 59 o o o 20 59 + o o 20 51 o o o 20 51 + o o 20 24 o o o 20 52 o o o 20 33 o o o 21 58 o o o 21 58 + o o 21 50 o o o 21 50 + o o 21 53 o o o 21 25 o o o 21 32 o + o 22 49 - o o 22 49 o o o 22 57 - o o 22 57 o o o 22 35 o o o 22 54 o o o 22 26 o o o 23 48 - o o 23 48 o o o 23 56 - o o 23 56 o o o 23 34 o - o 23 27 o o o 23 55 o o o 24 63 o o o 24 63 + o o 24 59 o o o 24 59 + o o 24 40 o o o 25 62 o o o 25 62 + o o 25 58 o o o 25 58 + o o 25 41 o o o 26 57 - o o 26 57 o o o 26 61 - o o 26 61 o o o 26 42 o o o 27 56 - o o 27 56 o o o 27 60 - o o 27 60 o o o 27 43 o o o 28 40 o o o 28 32 o o o 29 41 o o o 29 33 o o o 30 42 o o o 30 34 o o o 31 43 o o o 31 35 o o o 32 40 o o o 33 41 o o o 34 42 o o o 35 43 o o o 36 59 o o o 36 59 + o o 37 58 o o o 37 58 + o o 38 57 - o o 38 57 o o o 39 56 - o o 39 56 o o o 48 50 o - o 48 50 + - o 49 51 o o - 49 51 + o - | 3.8 15.9 24.6
90 90 90
Sm
0.75 0.37 0.06
Sm
0.75 0.87 0.44
Sm
0.25 0.63 0.94
Sm
0.25 0.13 0.56
Sm
0.75 0.17 0.18
Sm
0.75 0.67 0.32
Sm
0.25 0.83 0.82
Sm
0.25 0.33 0.68
Sm
0.75 0.46 0.23
Sm
0.75 0.96 0.27
Sm
0.25 0.54 0.77
Sm
0.25 0.04 0.73
Sb
0.75 0.35 0.50
Sb
0.75 0.85 1.00
Sb
0.25 0.65 0.50
Sb
0.25 0.15 0.00
Sb
0.75 0.04 0.91
Sb
0.75 0.54 0.59
Sb
0.25 0.96 0.09
Sb
0.25 0.46 0.41
Sb
0.75 0.40 0.90
Sb
0.75 0.90 0.60
Sb
0.25 0.60 0.10
Sb
0.25 0.10 0.40
Sb
0.75 0.23 0.82
Sb
0.75 0.73 0.68
Sb
0.25 0.77 0.18
Sb
0.25 0.27 0.32
S
0.75 0.25 0.60
S
0.75 0.75 0.90
S
0.25 0.75 0.40
S
0.25 0.25 0.10
S
0.75 0.05 0.64
S
0.75 0.55 0.86
S
0.25 0.95 0.36
S
0.25 0.45 0.14
S
0.75 0.45 0.71
S
0.75 0.95 0.79
S
0.25 0.55 0.29
S
0.25 0.05 0.21
S
0.75 0.20 0.73
S
0.75 0.70 0.77
S
0.25 0.80 0.27
S
0.25 0.30 0.23
S
0.75 0.07 0.08
S
0.75 0.57 0.42
S
0.25 0.93 0.92
S
0.25 0.43 0.58
S
0.75 0.06 0.47
S
0.75 0.56 0.03
S
0.25 0.94 0.53
S
0.25 0.44 0.97
S
0.75 0.25 0.98
S
0.75 0.75 0.52
S
0.25 0.75 0.02
S
0.25 0.25 0.48
S
0.75 0.13 0.31
S
0.75 0.63 0.19
S
0.25 0.87 0.69
S
0.25 0.37 0.81
S
0.75 0.37 0.34
S
0.75 0.87 0.16
S
0.25 0.63 0.66
S
0.25 0.13 0.84 | mb-mp-gap-000150 | Pnma
S (4c) S1[Sm]2S[Sm]1S2.[Sb][Sb].[Sb][Sb]
Sb (4c) [S][Sb]([S])[S].[S].[S].[S].[Sb]
Sb (4c) [S][Sb]([S])[S].[S].[S].[Sb]
Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb]
Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb]
S (4c) [S][Sm@]12S[Sm@@]2(S21[Sm]1[Sm]2S1)[S].[Sb]
S (4c) [S][Sm@]12S[Sm]3[S@]42[Sm@]1([S])S[Sm]34.[Sb]
Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S]
Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S]
Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S]
S (4c) [Sb][S]([Sm]([S])[S])[Sb].[Sb].[Sb]
S (4c) [Sb][S]([Sm]([S])[S])[Sb].[Sb].[Sb]
S (4c) [Sb][S]([Sm])[Sb].[Sb]
S (4c) [Sb][S]12([Sb])[Sm]3S[Sm]2[Sm]1S3
S (4c) [Sb][S]12([Sm]3[Sm]1S3)[Sm]1[Sm]2S1
S (4c) [Sb][S]12([Sm]3[Sm]1S3)[Sm]1[Sm]2S1 |
AsSeU2 | U U As Se | data_U2AsSe
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.52
_cell_length_b 3.52
_cell_length_c 7.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural U2AsSe
_chemical_formula_sum 'U2 As1 Se1'
_cell_volume 88.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 2 0.5 0.5 0.24 1.0
As As1 1 0.0 0.0 0.0 1.0
Se Se2 1 0.0 0.0 0.5 1.0
| data_U2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52
_cell_length_b 3.52
_cell_length_c 7.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2AsSe
_chemical_formula_sum 'U2 As1 Se1'
_cell_volume 88.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.5 0.5 0.24 1.0
U U1 1 0.5 0.5 0.76 1.0
As As2 1 0.0 0.0 0.0 1.0
Se Se3 1 0.0 0.0 0.5 1.0
| U
U 1 3.7
As 1 3.0 2 125
Se 1 3.1 2 54 3 0 | U U As Se 3.52 3.52 7.13 90 90 90 | U U As Se 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 1 o o - 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 2 3 o o - 2 3 o o o 3 3 + o o 3 3 o + o | 3.5 3.5 7.1
90 90 90
U
0.50 0.50 0.24
U
0.50 0.50 0.76
As
0.00 0.00 0.00
Se
0.00 0.00 0.50 | mb-mp-gap-000169 | P4/mmm
As (1a) [Se]1[U]2345[U]6781[As]2[U]1298[U@@]84[As]3[U]345([As]72)[U@]8([Se]9)[U]2[As]3[U@]42[As]61
Se (1b) [Se]1[U]2345[Se][U]675[U@]5([U]89%101[Se][U]16%10[As]2[U]231[U]19([U@@]45[As]81)[Se]2)[Se]7
U (2h) [U][As]1[U@]23[Se][U@@]45[As]3[U]361([Se]2)[Se][U@]([As]3[U])([As]46)[Se]5 |
Al3CoRh2U3 | U U U Al Al Al Co Rh Rh | data_U3Al3CoRh2
_symmetry_space_group_name_H-M P-6
_cell_length_a 6.75
_cell_length_b 6.75
_cell_length_c 4.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 174
_chemical_formula_structural U3Al3CoRh2
_chemical_formula_sum 'U3 Al3 Co1 Rh2'
_cell_volume 162.92
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 3 0.09 0.77 0.5 1.0
Al Al1 3 0.43 0.1 0.0 1.0
Co Co2 1 0.0 0.0 0.0 1.0
Rh Rh3 1 0.33 0.67 0.0 1.0
Rh Rh4 1 0.67 0.33 0.5 1.0
| data_U3Al3CoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13
_cell_length_b 6.75
_cell_length_c 6.76
_cell_angle_alpha 119.99
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Al3CoRh2
_chemical_formula_sum 'U3 Al3 Co1 Rh2'
_cell_volume 163.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.5 0.56 0.98 1.0
U U1 1 0.5 0.42 0.44 1.0
U U2 1 0.5 0.02 0.58 1.0
Al Al3 1 0.0 0.24 1.0 1.0
Al Al4 1 0.0 0.76 0.76 1.0
Al Al5 1 0.0 0.0 0.24 1.0
Co Co6 1 0.0 0.33 0.67 1.0
Rh Rh7 1 0.0 0.67 0.33 1.0
Rh Rh8 1 0.5 0.0 0.0 1.0
| U
U 1 3.3
U 2 3.3 1 60
Al 1 3.1 3 60 2 129
Al 2 3.1 1 60 4 85
Al 3 3.1 2 60 5 85
Co 5 2.6 6 30 4 0
Rh 5 2.7 2 62 7 -117
Rh 6 2.6 2 59 3 -101 | U U U Al Al Al Co Rh Rh 4.13 6.75 6.76 119 90 90 | U U U Al Al Al Co Rh Rh 0 6 o o o 0 6 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 5 o + + 0 5 + + + 0 7 o o + 0 7 + o + 0 2 o o o 0 1 o o o 0 8 o + + 1 3 o o - 1 3 + o - 1 6 o o o 1 6 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 8 o o o 1 2 o o o 2 5 o o o 2 5 + o o 2 7 o - o 2 7 + - o 2 4 o - o 2 4 + - o 2 6 o o o 2 6 + o o 2 3 o o o 2 3 + o o 2 8 o o + 3 8 - o + 3 8 o o + 3 5 o o + 3 4 o - o 3 6 o o o 3 7 o o + 4 8 - + + 4 8 o + + 4 7 o o o 4 6 o o o 4 5 o + + 5 8 - o o 5 8 o o o 5 7 o - o 5 6 o o o | 4.1 6.7 6.8
119 90 90
U
0.50 0.56 0.98
U
0.50 0.42 0.44
U
0.50 0.02 0.58
Al
0.00 0.24 1.00
Al
0.00 0.76 0.76
Al
0.00 0.00 0.24
Co
0.00 0.33 0.67
Rh
0.00 0.67 0.33
Rh
0.50 0.00 0.00 | mb-mp-gap-000170 | Pm
Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152
Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152
Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152
Co (1a) [U]1234[Al]567[U]892[U]2%101[Al]1%113[U]345[U@@]46[Al]59%10[Co]7821[U]%11345
Rh (1a) [U]1234[U]567[Al]891[U]1%104[U]4%11%123[Al]325[U]2574[U]4681[Rh]9%1132[Al]%10%1254
Rh (1b) [Al]1234[Al]567[Al]891[U]12[Al]2%10%11[Rh]%12468[Al]41%10[U]35[Al]%11%124[U]792
U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036
U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036
U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036 |
Fe17N2Tb2 | Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N | data_Tb2Fe17N2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.68
_cell_length_b 8.54
_cell_length_c 6.52
_cell_angle_alpha 90.0
_cell_angle_beta 98.59
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Tb2Fe17N2
_chemical_formula_sum 'Tb4 Fe34 N4'
_cell_volume 532.85
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 4 0.16 0.5 0.34 1.0
Fe Fe1 8 0.1 0.25 0.66 1.0
Fe Fe2 8 0.14 0.14 0.28 1.0
Fe Fe3 4 0.0 0.29 0.0 1.0
Fe Fe4 4 0.1 0.0 0.9 1.0
Fe Fe5 4 0.16 0.5 0.86 1.0
Fe Fe6 4 0.25 0.25 0.0 1.0
Fe Fe7 2 0.0 0.0 0.5 1.0
N N8 4 0.25 0.25 0.5 1.0
| data_Tb2Fe17N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45
_cell_length_b 6.52
_cell_length_c 6.45
_cell_angle_alpha 83.57
_cell_angle_beta 82.82
_cell_angle_gamma 83.57
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Fe17N2
_chemical_formula_sum 'Tb2 Fe17 N2'
_cell_volume 266.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66 0.66 0.66 1.0
Tb Tb1 1 0.34 0.34 0.34 1.0
Fe Fe2 1 0.34 0.86 0.34 1.0
Fe Fe3 1 0.85 0.34 0.35 1.0
Fe Fe4 1 0.35 0.34 0.85 1.0
Fe Fe5 1 0.66 0.14 0.66 1.0
Fe Fe6 1 0.15 0.66 0.65 1.0
Fe Fe7 1 0.65 0.66 0.15 1.0
Fe Fe8 1 0.71 0.0 0.29 1.0
Fe Fe9 1 0.0 0.28 0.72 1.0
Fe Fe10 1 0.28 0.72 1.0 1.0
Fe Fe11 1 1.0 0.72 0.28 1.0
Fe Fe12 1 0.72 0.28 0.0 1.0
Fe Fe13 1 0.29 0.0 0.71 1.0
Fe Fe14 1 0.0 0.5 0.0 1.0
Fe Fe15 1 0.5 0.0 0.0 1.0
Fe Fe16 1 0.0 0.0 0.5 1.0
Fe Fe17 1 0.9 0.9 0.9 1.0
Fe Fe18 1 0.1 0.1 0.1 1.0
N N19 1 0.0 0.5 0.5 1.0
N N20 1 0.5 0.5 0.0 1.0
| Tb
Tb 1 3.9
Fe 1 3.1 2 55
Fe 1 3.1 2 54 3 -121
Fe 1 3.1 2 54 4 -118
Fe 4 2.5 5 31 2 -107
Fe 3 2.5 5 31 2 106
Fe 3 2.5 4 31 2 -106
Fe 4 2.6 6 61 2 -71
Fe 5 2.6 7 63 2 -71
Fe 7 2.6 5 63 1 -71
Fe 8 2.6 4 63 1 71
Fe 9 2.5 4 61 8 34
Fe 10 2.5 5 61 6 32
Fe 2 3.3 3 81 13 -93
Fe 13 2.4 9 60 2 -83
Fe 10 2.4 14 60 2 83
Fe 1 3.1 12 88 11 -75
Fe 16 2.6 17 36 15 -35
N 10 1.9 7 45 2 -63
N 13 1.9 8 45 2 63 | Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 6.45 6.52 6.45 83 82 83 | Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 0 5 o o o 0 5 o + o 0 20 o o + 0 4 o o o 0 7 o o o 0 7 o o + 0 6 o o o 0 6 + o o 0 2 o o o 0 15 o + + 0 13 o + o 0 10 o o o 0 19 + o o 0 3 o o o 0 14 + o + 0 9 + o o 0 12 o o + 0 16 + + o 0 8 o + o 0 11 o o o 0 17 o o o 1 18 o o o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 o o o 1 16 o o o 1 13 o o o 1 9 o o o 1 14 o o o 1 10 o o - 1 11 - o o 1 19 o o o 1 6 o o o 1 15 o o o 1 12 o o o 1 8 o o o 1 4 o o - 1 4 o o o 1 5 o o o 1 20 o o o 1 7 o o o 2 10 o o - 2 11 - o o 2 6 o o o 2 18 o + o 2 16 o + o 2 13 o + o 2 7 o o o 2 15 o + o 2 8 o + o 3 12 o o o 3 8 o o o 3 5 o o o 3 7 o o o 3 18 + o o 3 16 + o o 3 9 + o o 3 14 + o o 3 11 o o o 3 19 + o o 4 13 o o o 4 9 o o o 4 18 o o + 4 6 o o o 4 14 o o + 4 10 o o o 4 5 o o o 4 15 o o + 4 12 o o + 4 20 o o + 5 13 o o o 5 15 o o + 5 16 + o o 5 8 o o o 5 17 o - o 5 9 + o o 5 12 o o + 6 19 o o o 6 14 o o + 6 9 o o o 6 16 o + o 6 11 - o o 6 17 - o o 6 13 o + o 6 10 o o o 7 20 o o o 7 15 o + o 7 10 o o - 7 14 + o o 7 12 o o o 7 17 o o - 7 8 o + o 7 11 o o o 8 15 o o o 8 11 o - o 8 17 o - - 8 18 + o o 8 12 o o o 8 16 + o o 9 16 o o o 9 17 - - o 9 12 - o + 9 13 o o o 9 18 o o + 9 19 o o o 9 14 o o + 10 14 o o + 10 17 - o o 10 18 o + + 10 11 - o + 10 20 o o + 10 13 o + o 10 15 o + + 11 14 + o o 11 19 + o o 11 17 o o - 11 18 + + o 11 16 + + o 12 15 o o o 12 20 o o o 12 17 o - - 12 18 + o o 12 14 + o o 13 17 - - o 13 16 o o o 13 18 o o + 13 15 o o + 14 17 - o - 14 18 o o o 15 18 o o o 15 17 o - - 16 17 - - o 16 18 o o o 17 18 + + + | 6.5 6.5 6.5
83 82 83
Tb
0.66 0.66 0.66
Tb
0.34 0.34 0.34
Fe
0.34 0.86 0.34
Fe
0.85 0.34 0.35
Fe
0.35 0.34 0.85
Fe
0.66 0.14 0.66
Fe
0.15 0.66 0.65
Fe
0.65 0.66 0.15
Fe
0.71 0.00 0.29
Fe
0.00 0.28 0.72
Fe
0.28 0.72 1.00
Fe
1.00 0.72 0.28
Fe
0.72 0.28 0.00
Fe
0.29 0.00 0.71
Fe
0.00 0.50 0.00
Fe
0.50 0.00 0.00
Fe
0.00 0.00 0.50
Fe
0.90 0.90 0.90
Fe
0.10 0.10 0.10
N
0.00 0.50 0.50
N
0.50 0.50 0.00 | mb-mp-gap-000175 | C2/m
Fe (1c) [Fe]1234[Fe]567[Tb]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Fe]1%102[Tb]%13%145[Fe]%15%1671)[Fe]%11%12346
Fe (2e) [Fe]1234[Fe]567[Fe]82[Fe]291[Fe]1%1046[Fe]467[Fe]35[Fe]34[Fe]421[Fe]89[Fe]%10634
N (2f) [Fe][N]1([Fe])[Fe]2[Tb][Fe]1[Tb]2
Fe (2g) [Fe]1234[Fe]567[Fe]89%103[Fe]3%11%122[Fe]2%131[Fe]1%1445[Fe]45%157[Fe]68([Fe]9%11%1314)[Fe@]1%15[Tb@]%10%12[Fe@]32[Tb@]%1451
Fe (2i) [Fe]12345[Fe]6789[Fe]%10%11%122[Tb@]21[Fe]1%1336[Fe]364[Fe]45%10[Fe]5%1073[Fe]3%136[Fe]691[Fe]172[Fe]28%11[Fe@@]%124[Fe]512[Fe]%10367
Tb (2i) [Fe]1[Fe]2[N][Tb]345[N][Fe]1[Fe]1[Fe@]67[Fe]2[Fe@]36[Fe]([Fe@@]417)[Fe]5
Fe (2i) [Tb]12[Fe]345[Fe]678[Fe@@]92[Tb]2%10%11[Fe@@]%121[Fe]1%133[Fe]3%14%154[Fe]4%1656[Fe]579%10[Fe]8%13%144[Fe]2%1213[Tb]%11%15%165
Fe (4j) [N][Fe]1234[Fe]5[Fe@]63[Fe]345[Fe]451[Fe@]2([Fe]4)[Fe@@]635
Fe (4j) [N][Fe]1234[Fe]5[Fe]3[Fe][Fe]2[Fe]1[Fe]45 |
Ca4O36Sr2Yb20 | Sr Sr Ca Ca Ca Ca Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_SrCa2Yb10O18
_symmetry_space_group_name_H-M P1
_cell_length_a 3.43
_cell_length_b 17.31
_cell_length_c 17.35
_cell_angle_alpha 60.41
_cell_angle_beta 88.3
_cell_angle_gamma 88.4
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa2Yb10O18
_chemical_formula_sum 'Sr2 Ca4 Yb20 O36'
_cell_volume 895.34
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.26 0.33 0.33 1.0
Sr Sr1 1 0.76 0.67 0.67 1.0
Ca Ca2 1 0.25 0.32 0.66 1.0
Ca Ca3 1 0.74 0.97 0.68 1.0
Ca Ca4 1 0.76 0.35 0.97 1.0
Ca Ca5 1 0.77 0.68 0.35 1.0
Yb Yb6 1 0.23 0.87 0.89 1.0
Yb Yb7 1 0.24 0.2 0.55 1.0
Yb Yb8 1 0.25 0.24 0.87 1.0
Yb Yb9 1 0.25 0.9 0.55 1.0
Yb Yb10 1 0.25 0.55 0.55 1.0
Yb Yb11 1 0.25 0.66 0.02 1.0
Yb Yb12 1 0.27 0.02 0.32 1.0
Yb Yb13 1 0.27 0.25 0.2 1.0
Yb Yb14 1 0.27 0.55 0.25 1.0
Yb Yb15 1 0.27 0.55 0.9 1.0
Yb Yb16 1 0.29 0.89 0.24 1.0
Yb Yb17 1 0.71 0.11 0.76 1.0
Yb Yb18 1 0.75 0.46 0.1 1.0
Yb Yb19 1 0.75 0.44 0.75 1.0
Yb Yb20 1 0.75 0.1 0.44 1.0
Yb Yb21 1 0.76 0.75 0.8 1.0
Yb Yb22 1 0.76 0.76 0.13 1.0
Yb Yb23 1 0.76 0.8 0.45 1.0
Yb Yb24 1 0.77 0.45 0.46 1.0
Yb Yb25 1 0.81 0.13 0.11 1.0
O O26 1 0.2 0.17 0.79 1.0
O O27 1 0.23 0.07 0.68 1.0
O O28 1 0.23 0.51 0.15 1.0
O O29 1 0.24 0.04 0.55 1.0
O O30 1 0.25 0.38 0.86 1.0
O O31 1 0.25 0.86 0.76 1.0
O O32 1 0.25 0.77 0.55 1.0
O O33 1 0.25 0.69 0.24 1.0
O O34 1 0.25 0.55 0.68 1.0
O O35 1 0.26 0.41 0.03 1.0
O O36 1 0.26 0.15 0.35 1.0
O O37 1 0.27 0.55 0.41 1.0
O O38 1 0.27 0.68 0.77 1.0
O O39 1 0.27 0.79 0.04 1.0
O O40 1 0.27 0.76 0.38 1.0
O O41 1 0.28 0.35 0.5 1.0
O O42 1 0.31 0.24 0.07 1.0
O O43 1 0.31 0.04 0.18 1.0
O O44 1 0.73 0.96 0.83 1.0
O O45 1 0.73 0.24 0.62 1.0
O O46 1 0.73 0.21 0.97 1.0
O O47 1 0.74 0.85 0.65 1.0
O O48 1 0.74 0.76 0.93 1.0
O O49 1 0.75 0.65 0.5 1.0
O O50 1 0.75 0.32 0.22 1.0
O O51 1 0.76 0.45 0.59 1.0
O O52 1 0.76 0.96 0.44 1.0
O O53 1 0.76 0.22 0.45 1.0
O O54 1 0.76 0.31 0.76 1.0
O O55 1 0.76 0.6 0.96 1.0
O O56 1 0.77 0.45 0.32 1.0
O O57 1 0.77 0.62 0.14 1.0
O O58 1 0.77 0.93 0.31 1.0
O O59 1 0.77 0.14 0.24 1.0
O O60 1 0.79 0.5 0.85 1.0
O O61 1 0.8 0.83 0.21 1.0
| data_SrCa2Yb10O18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43
_cell_length_b 17.31
_cell_length_c 17.35
_cell_angle_alpha 119.59
_cell_angle_beta 88.3
_cell_angle_gamma 91.6
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa2Yb10O18
_chemical_formula_sum 'Sr2 Ca4 Yb20 O36'
_cell_volume 895.34
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.74 0.33 0.67 1.0
Sr Sr1 1 0.24 0.67 0.33 1.0
Ca Ca2 1 0.75 0.32 0.34 1.0
Ca Ca3 1 0.24 0.35 0.03 1.0
Ca Ca4 1 0.26 0.97 0.32 1.0
Ca Ca5 1 0.23 0.68 0.65 1.0
Yb Yb6 1 0.25 0.44 0.25 1.0
Yb Yb7 1 0.24 0.75 0.2 1.0
Yb Yb8 1 0.24 0.8 0.55 1.0
Yb Yb9 1 0.73 0.55 0.75 1.0
Yb Yb10 1 0.73 0.25 0.8 1.0
Yb Yb11 1 0.76 0.2 0.45 1.0
Yb Yb12 1 0.25 0.1 0.56 1.0
Yb Yb13 1 0.23 0.45 0.54 1.0
Yb Yb14 1 0.25 0.46 0.9 1.0
Yb Yb15 1 0.75 0.9 0.45 1.0
Yb Yb16 1 0.75 0.55 0.45 1.0
Yb Yb17 1 0.73 0.55 0.1 1.0
Yb Yb18 1 0.24 0.76 0.87 1.0
Yb Yb19 1 0.19 0.13 0.89 1.0
Yb Yb20 1 0.29 0.11 0.24 1.0
Yb Yb21 1 0.75 0.24 0.13 1.0
Yb Yb22 1 0.77 0.87 0.11 1.0
Yb Yb23 1 0.71 0.89 0.76 1.0
Yb Yb24 1 0.75 0.66 0.98 1.0
Yb Yb25 1 0.73 0.02 0.68 1.0
O O26 1 0.27 0.96 0.17 1.0
O O27 1 0.2 0.83 0.79 1.0
O O28 1 0.27 0.21 0.03 1.0
O O29 1 0.69 0.04 0.82 1.0
O O30 1 0.8 0.17 0.21 1.0
O O31 1 0.73 0.79 0.96 1.0
O O32 1 0.25 0.32 0.78 1.0
O O33 1 0.24 0.22 0.55 1.0
O O34 1 0.23 0.45 0.68 1.0
O O35 1 0.73 0.68 0.23 1.0
O O36 1 0.75 0.77 0.45 1.0
O O37 1 0.75 0.55 0.32 1.0
O O38 1 0.26 0.76 0.07 1.0
O O39 1 0.23 0.93 0.69 1.0
O O40 1 0.24 0.31 0.24 1.0
O O41 1 0.69 0.24 0.93 1.0
O O42 1 0.77 0.07 0.32 1.0
O O43 1 0.75 0.69 0.76 1.0
O O44 1 0.25 0.65 0.5 1.0
O O45 1 0.21 0.5 0.15 1.0
O O46 1 0.26 0.85 0.35 1.0
O O47 1 0.72 0.35 0.5 1.0
O O48 1 0.77 0.51 0.85 1.0
O O49 1 0.74 0.15 0.65 1.0
O O50 1 0.23 0.14 0.76 1.0
O O51 1 0.27 0.24 0.38 1.0
O O52 1 0.23 0.62 0.86 1.0
O O53 1 0.75 0.86 0.24 1.0
O O54 1 0.73 0.76 0.62 1.0
O O55 1 0.75 0.38 0.14 1.0
O O56 1 0.24 0.45 0.41 1.0
O O57 1 0.24 0.6 0.04 1.0
O O58 1 0.24 0.96 0.56 1.0
O O59 1 0.73 0.55 0.59 1.0
O O60 1 0.74 0.41 0.97 1.0
O O61 1 0.76 0.04 0.45 1.0
| Sr
Sr 1 10.2
Ca 1 5.5 2 34
Ca 2 5.5 3 61 1 -161
Ca 2 5.5 4 119 3 161
Ca 2 5.4 3 62 1 1
Yb 4 3.3 2 35 3 17
Yb 5 3.3 2 35 7 3
Yb 6 3.3 2 35 8 0
Yb 1 3.3 6 29 3 140
Yb 1 3.3 10 120 3 180
Yb 1 3.3 3 35 11 0
Yb 12 3.5 1 69 11 32
Yb 3 3.5 6 29 10 56
Yb 11 3.6 1 69 10 29
Yb 9 3.5 5 30 2 96
Yb 14 3.4 6 60 3 0
Yb 4 3.5 8 29 2 -94
Yb 6 3.3 10 59 15 59
Yb 11 3.5 13 91 15 103
Yb 3 3.5 12 62 13 -64
Yb 3 3.3 7 60 4 4
Yb 8 3.5 5 63 18 -64
Yb 6 3.5 9 62 19 -31
Yb 10 3.4 15 55 19 53
Yb 11 3.4 13 55 20 54
O 23 2.2 5 43 8 118
O 19 2.2 24 28 6 -64
O 22 2.2 4 42 7 122
O 20 2.2 26 40 11 -119
O 22 2.2 21 29 3 63
O 19 2.2 25 40 28 -49
O 15 2.2 11 39 1 53
O 13 2.2 12 41 1 54
O 14 2.2 10 39 1 54
O 18 2.2 8 40 2 -52
O 16 2.2 9 41 2 -54
O 17 2.2 7 39 2 -55
O 8 2.3 23 43 27 89
O 9 2.3 24 43 28 88
O 7 2.3 22 42 3 -54
O 11 2.3 20 41 30 -90
O 12 2.3 21 42 31 -88
O 10 2.3 19 42 6 53
O 17 2.3 9 24 6 64
O 7 2.3 18 27 4 -64
O 16 2.3 8 24 5 61
O 14 2.3 12 23 3 -61
O 10 2.3 15 28 25 59
O 13 2.3 11 25 26 -59
O 20 2.3 11 42 26 -54
O 21 2.3 3 43 12 54
O 19 2.3 10 42 25 -56
O 23 2.3 8 42 5 55
O 24 2.3 9 43 6 55
O 22 2.3 7 41 4 57
O 14 2.4 17 44 3 -57
O 18 2.4 39 31 8 111
O 16 2.4 40 31 9 111
O 17 2.3 14 44 6 57
O 15 2.4 42 35 11 -111
O 13 2.4 43 33 12 -112 | Sr Sr Ca Ca Ca Ca Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 3.43 17.31 17.35 119 88 91 | Sr Sr Ca Ca Ca Ca Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 33 o o o 0 33 + o o 0 32 o o o 0 32 + o o 0 47 o o o 0 34 o o o 0 34 + o o 0 49 o o o 0 48 o o o 1 45 o o o 1 37 - o o 1 37 o o o 1 35 - o o 1 35 o o o 1 36 - o o 1 36 o o o 1 44 o o o 1 46 o o o 2 40 o o o 2 40 + o o 2 51 o o o 2 51 + o o 2 56 o o o 2 56 + o o 2 47 o o o 2 30 o o o 3 41 - o - 3 41 o o - 3 60 - o - 3 60 o o - 3 45 o o o 3 55 - o o 3 55 o o o 3 28 o o o 4 53 - o o 4 53 o o o 4 42 - + o 4 42 o + o 4 61 - + o 4 61 o + o 4 26 o o o 4 46 o o o 5 59 - o o 5 59 o o o 5 54 - o o 5 54 o o o 5 27 o o o 5 43 - o o 5 43 o o o 5 44 o o o 6 55 - o o 6 55 o o o 6 45 o o o 6 37 - o o 6 37 o o o 6 40 o o o 6 56 o o o 7 35 - o o 7 35 o o o 7 53 - o o 7 53 o o o 7 38 o o o 7 46 o o o 7 57 o o o 8 36 - o o 8 36 o o o 8 54 - o o 8 54 o o o 8 39 o o o 8 44 o o o 8 58 o o o 9 34 o o o 9 34 + o o 9 52 o o o 9 52 + o o 9 48 o o o 9 43 o o o 9 59 o o o 10 50 o o o 10 50 + o o 10 41 o o o 10 32 o o o 10 32 + o o 10 49 o o o 11 51 o o o 11 51 + o o 11 47 o o o 11 33 o o o 11 33 + o o 11 42 o o o 11 61 o o o 12 61 - o o 12 61 o o o 12 33 o o o 12 49 - o o 12 49 o o o 12 58 o - o 13 47 - o o 13 47 o o o 13 59 - o o 13 59 o o o 13 56 o o o 13 34 o o o 14 60 - o o 14 60 o o o 14 48 - o o 14 48 o o o 14 57 o o + 14 32 o o o 15 46 o o o 15 46 + o o 15 61 o + o 15 58 o o o 15 58 + o o 15 36 o o o 16 59 o o o 16 56 o o o 16 56 + o o 16 44 o o o 16 44 + o o 16 37 o o o 17 45 o o o 17 45 + o o 17 57 o o o 17 57 + o o 17 35 o o o 17 60 o o - 18 43 - o o 18 43 o o o 18 27 o o o 18 31 - o o 18 31 o o o 18 52 o o o 19 29 - o o 19 29 o o o 19 41 - o o 19 41 o o o 19 50 o o o 19 28 o o + 20 26 o - o 20 42 - o o 20 42 o o o 20 30 - o o 20 30 o o o 20 51 o o o 21 28 o o o 21 28 + o o 21 55 o o o 21 40 o o o 21 40 + o o 21 30 o o o 22 31 o o - 22 53 o o o 22 38 o o o 22 38 + o o 22 26 o o o 22 26 + o o 23 27 o o o 23 27 + o o 23 29 o + o 23 39 o o o 23 39 + o o 23 54 o o o 24 52 o o o 24 52 + o o 24 57 o o + 24 57 + o + 24 31 o o o 24 38 o o + 24 38 + o + 24 48 o o o 25 58 o - o 25 58 + - o 25 39 o - o 25 39 + - o 25 49 o o o 25 50 o o o 25 50 + o o 25 29 o o o 26 42 o + o 26 42 - + o 27 43 - o o 28 41 o o - 29 39 + - o 29 39 o - o 30 40 + o o 31 38 o o + 31 38 + o + 38 57 o o o 39 58 o o o 40 56 o o o 41 60 o o o 42 61 o o o 43 59 o o o 44 54 - o o 44 54 o o o 45 55 - o o 45 55 o o o 46 53 - o o 46 53 o o o 47 51 o o o 47 51 + o o 48 52 o o o 48 52 + o o 49 50 o o o 49 50 + o o | 3.4 17.3 17.3
119 88 91
Sr
0.74 0.33 0.67
Sr
0.24 0.67 0.33
Ca
0.75 0.32 0.34
Ca
0.24 0.35 0.03
Ca
0.26 0.97 0.32
Ca
0.23 0.68 0.65
Yb
0.25 0.44 0.25
Yb
0.24 0.75 0.20
Yb
0.24 0.80 0.55
Yb
0.73 0.55 0.75
Yb
0.73 0.25 0.80
Yb
0.76 0.20 0.45
Yb
0.25 0.10 0.56
Yb
0.23 0.45 0.54
Yb
0.25 0.46 0.90
Yb
0.75 0.90 0.45
Yb
0.75 0.55 0.45
Yb
0.73 0.55 0.10
Yb
0.24 0.76 0.87
Yb
0.19 0.13 0.89
Yb
0.29 0.11 0.24
Yb
0.75 0.24 0.13
Yb
0.77 0.87 0.11
Yb
0.71 0.89 0.76
Yb
0.75 0.66 0.98
Yb
0.73 0.02 0.68
O
0.27 0.96 0.17
O
0.20 0.83 0.79
O
0.27 0.21 0.03
O
0.69 0.04 0.82
O
0.80 0.17 0.21
O
0.73 0.79 0.96
O
0.25 0.32 0.78
O
0.24 0.22 0.55
O
0.23 0.45 0.68
O
0.73 0.68 0.23
O
0.75 0.77 0.45
O
0.75 0.55 0.32
O
0.26 0.76 0.07
O
0.23 0.93 0.69
O
0.24 0.31 0.24
O
0.69 0.24 0.93
O
0.77 0.07 0.32
O
0.75 0.69 0.76
O
0.25 0.65 0.50
O
0.21 0.50 0.15
O
0.26 0.85 0.35
O
0.72 0.35 0.50
O
0.77 0.51 0.85
O
0.74 0.15 0.65
O
0.23 0.14 0.76
O
0.27 0.24 0.38
O
0.23 0.62 0.86
O
0.75 0.86 0.24
O
0.73 0.76 0.62
O
0.75 0.38 0.14
O
0.24 0.45 0.41
O
0.24 0.60 0.04
O
0.24 0.96 0.56
O
0.73 0.55 0.59
O
0.74 0.41 0.97
O
0.76 0.04 0.45 | mb-mp-gap-000176 | P1
O (1a) O1[Ca][Yb][Yb]1.[Yb]O[Yb].[Ca]
O (1a) [Ca]O[Yb]O[Yb].[Ca]O[Yb]
O (1a) [Ca]O[Yb]O[Yb].[Ca]O[Yb]
O (1a) [Ca]O[Yb]O[Yb].[Ca]O[Yb]
O (1a) [Ca]O[Yb]O[Yb].[Ca]O[Yb]
O (1a) [Ca]O[Yb][Yb].[Yb]O[Yb].[Ca]
O (1a) [Ca][Ca]O[Yb][Yb].[Yb]O[Yb]
Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O]
Sr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]
Sr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O].[O]
Yb (1a) [O][Yb]([O])([O])([O])([O])[O].[O].[O]
O (1a) [Sr][Yb]1O[Ca]O1.[Yb]O[Yb]
O (1a) [Yb]O[Ca]O[Ca]O[Yb]O[Yb]
O (1a) [Yb]O[Ca]O[Ca]O[Yb]O[Yb]
O (1a) [Yb]O[Yb].[Ca]=[Yb]
O (1a) [Yb]O[Yb]1([Sr][Yb])O[Ca]O1
O (1a) [Yb]O[Yb]12([Sr])O[Yb]2(O1)[Yb]
O (1a) [Yb]O[Yb]12[Sr][Yb][Yb](O1)O2
O (1a) [Yb]O[Yb]1O[Ca]1.[Yb]
O (1a) [Yb]O[Yb]1O[Ca]1.[Yb]
O (1a) [Yb]O[Yb]1O[Ca]1.[Yb]
O (1a) [Yb]O[Yb]1O[Yb]1[Yb]
O (1a) [Yb]O[Yb]1O[Yb]1[Yb]
O (1a) [Yb]O[Yb]1O[Yb][Yb]O[Yb]O1
O (1a) [Yb]O[Yb]1O[Yb][Yb]O[Yb]O1
O (1a) [Yb]O[Yb]1[Yb][Yb@@]21O[Yb][Yb]2
O (1a) [Yb]O[Yb][Sr][Yb]1O[Ca]O1
O (1a) [Yb]O[Yb][Sr][Yb]1O[Ca]O1
O (1a) [Yb]O[Yb][Yb]1O[Yb][Yb]1.[Yb]
O (1a) [Yb]O[Yb][Yb]O[Yb]O[Yb]
O (1a) [Yb]O[Yb][Yb]O[Yb]O[Yb]
O (1a) [Yb][Ca]O[Ca]O[Yb]O[Yb]
O (1a) [Yb][Ca]O[Ca]O[Yb]O[Yb]
O (1a) [Yb][Sr][Sr][Yb]O[Yb]
O (1a) [Yb][Sr][Sr][Yb]O[Yb]
O (1a) [Yb][Sr][Sr][Yb]O[Yb]
O (1a) [Yb][Sr][Sr][Yb]O[Yb]
O (1a) [Yb][Sr][Sr][Yb]O[Yb]
O (1a) [Yb][Sr][Sr][Yb]O[Yb]
O (1a) [Yb][Yb]O[Ca][Yb]O[Yb].[Ca] |
Fe6Ge4Nb18 | Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge | data_Nb9Fe3Ge2
_symmetry_space_group_name_H-M Fmmm
_cell_length_a 5.04
_cell_length_b 19.05
_cell_length_c 19.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 69
_chemical_formula_structural Nb9Fe3Ge2
_chemical_formula_sum 'Nb72 Fe24 Ge16'
_cell_volume 1838.89
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y, z+1/2'
10 '-x+1/2, -y, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y, -z+1/2'
14 '-x+1/2, y, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, z+1/2'
17 'x+1/2, y+1/2, z'
18 '-x+1/2, -y+1/2, -z'
19 '-x+1/2, -y+1/2, z'
20 'x+1/2, y+1/2, -z'
21 'x+1/2, -y+1/2, -z'
22 '-x+1/2, y+1/2, z'
23 '-x+1/2, y+1/2, -z'
24 'x+1/2, -y+1/2, z'
25 'x, y+1/2, z+1/2'
26 '-x, -y+1/2, -z+1/2'
27 '-x, -y+1/2, z+1/2'
28 'x, y+1/2, -z+1/2'
29 'x, -y+1/2, -z+1/2'
30 '-x, y+1/2, z+1/2'
31 '-x, y+1/2, -z+1/2'
32 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 16 0.0 0.07 0.36 1.0
Nb Nb1 16 0.0 0.12 0.21 1.0
Nb Nb2 16 0.0 0.14 0.07 1.0
Nb Nb3 16 0.0 0.21 0.38 1.0
Nb Nb4 8 0.24 0.0 0.5 1.0
Fe Fe5 8 0.0 0.13 0.5 1.0
Fe Fe6 8 0.25 0.0 0.25 1.0
Fe Fe7 8 0.25 0.25 0.0 1.0
Ge Ge8 8 0.0 0.0 0.13 1.0
Ge Ge9 8 0.0 0.25 0.25 1.0
| data_Nb9Fe3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04
_cell_length_b 9.85
_cell_length_c 9.9
_cell_angle_alpha 93.74
_cell_angle_beta 104.76
_cell_angle_gamma 75.17
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb9Fe3Ge2
_chemical_formula_sum 'Nb18 Fe6 Ge4'
_cell_volume 459.72
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.24 0.5 0.5 1.0
Nb Nb1 1 0.76 0.5 0.5 1.0
Nb Nb2 1 0.33 0.08 0.74 1.0
Nb Nb3 1 0.67 0.92 0.26 1.0
Nb Nb4 1 0.83 0.26 0.92 1.0
Nb Nb5 1 0.17 0.74 0.08 1.0
Nb Nb6 1 0.59 0.74 0.92 1.0
Nb Nb7 1 0.41 0.26 0.08 1.0
Nb Nb8 1 0.91 0.92 0.74 1.0
Nb Nb9 1 0.09 0.08 0.26 1.0
Nb Nb10 1 0.43 0.77 0.64 1.0
Nb Nb11 1 0.57 0.23 0.36 1.0
Nb Nb12 1 0.93 0.36 0.23 1.0
Nb Nb13 1 0.07 0.64 0.77 1.0
Nb Nb14 1 0.79 0.64 0.23 1.0
Nb Nb15 1 0.21 0.36 0.77 1.0
Nb Nb16 1 0.7 0.23 0.64 1.0
Nb Nb17 1 0.3 0.77 0.36 1.0
Fe Fe18 1 0.87 0.77 0.5 1.0
Fe Fe19 1 0.13 0.23 0.5 1.0
Fe Fe20 1 0.0 0.0 0.5 1.0
Fe Fe21 1 0.5 0.0 0.5 1.0
Fe Fe22 1 0.5 0.5 0.0 1.0
Fe Fe23 1 0.0 0.5 0.0 1.0
Ge Ge24 1 0.5 0.0 0.0 1.0
Ge Ge25 1 0.0 0.0 0.0 1.0
Ge Ge26 1 0.37 0.5 0.24 1.0
Ge Ge27 1 0.63 0.5 0.76 1.0
| Nb
Nb 1 2.6
Nb 1 4.8 2 105
Nb 2 4.8 1 105 3 180
Nb 3 3.5 2 54 1 -123
Nb 4 3.5 1 54 2 123
Nb 5 4.6 2 61 1 -81
Nb 6 4.6 1 61 2 81
Nb 7 3.5 4 35 2 127
Nb 8 3.5 3 35 1 -127
Nb 7 2.8 9 57 1 -20
Nb 8 2.8 10 57 2 20
Nb 8 3.1 12 65 2 41
Nb 7 3.1 11 65 1 -41
Nb 13 2.7 4 4 6 57
Nb 14 2.7 3 4 5 -57
Nb 12 2.6 5 3 3 -57
Nb 11 2.6 6 3 4 57
Fe 9 2.7 4 33 2 17
Fe 10 2.7 3 33 1 -17
Fe 20 2.5 3 62 10 34
Fe 21 2.5 20 60 3 -72
Fe 8 2.7 6 32 15 -60
Fe 23 2.5 6 63 8 35
Ge 8 2.6 10 71 12 117
Ge 25 2.5 10 46 8 -115
Ge 24 2.6 23 61 8 72
Ge 7 2.8 5 34 1 -18 | Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge 5.04 9.85 9.9 93 104 75 | Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge 0 12 - o o 0 19 o o o 0 15 o o o 0 14 - o o 0 13 o o o 0 18 - o o 0 1 - o o 0 1 o o o 0 11 o o o 0 16 o o o 0 26 o o o 0 17 o o o 0 27 o o o 0 10 o o o 1 11 o o o 1 16 o o o 1 26 o o o 1 17 o o o 1 27 o o o 1 10 o o o 1 19 + o o 1 12 o o o 1 15 + o o 1 18 o o o 1 14 o o o 1 13 + o o 2 20 o o o 2 10 o - o 2 8 - - o 2 8 o - o 2 19 o o o 2 16 - o o 2 16 o o o 2 21 o o o 2 24 o o + 2 15 o o o 3 14 o o o 3 17 o o o 3 17 + o o 3 24 o + o 3 21 o + o 3 9 o + o 3 9 + + o 3 18 o o o 3 20 + + o 3 11 o + o 4 16 o o o 4 27 o o o 4 15 o o o 4 15 + o o 4 22 o o + 4 7 o o + 4 7 + o + 4 25 + o + 4 23 + o + 4 12 o o + 5 23 o o o 5 13 o o - 5 14 - o o 5 14 o o o 5 25 o + o 5 6 - o - 5 6 o o - 5 22 o o o 5 26 o o o 5 17 o o o 6 27 o o o 6 13 o o o 6 13 + o o 6 22 o o + 6 10 o o o 6 23 + o + 6 14 o o + 6 24 o + + 7 24 o o o 7 23 o o o 7 15 o o - 7 12 - o o 7 12 o o o 7 11 o o o 7 22 o o o 7 26 o o o 8 18 o o o 8 10 o o o 8 10 + o o 8 21 o + o 8 16 o + o 8 13 + o o 8 20 + + o 8 25 + + + 9 25 o o o 9 20 o o o 9 12 - o o 9 11 - o o 9 11 o o o 9 21 o o o 9 17 o - o 9 19 o o o 10 18 - o o 10 18 o o o 10 13 o o o 10 13 + o o 10 20 o + o 10 17 o o o 10 27 o o o 10 21 o + o 11 21 o o o 11 26 o o o 11 12 - o o 11 12 o o o 11 19 o o o 11 19 + o o 11 20 + o o 11 16 o o o 12 22 o o o 12 26 o o o 12 26 + o o 12 14 o o o 12 19 + o o 12 23 + o o 13 23 o o + 13 27 - o o 13 27 o o o 13 18 - o o 13 22 o o + 13 15 o o o 14 22 o o o 14 26 o o o 14 26 + o o 14 17 o o o 14 17 + o o 14 23 + o o 14 18 o o o 15 19 o o o 15 16 - o o 15 16 o o o 15 23 o o + 15 27 - o o 15 27 o o o 15 22 o o + 16 21 o o o 16 19 o o o 16 19 + o o 16 20 + o o 16 27 o o o 17 26 o o o 17 18 - o o 17 18 o o o 17 20 o + o 17 21 o + o 18 21 o + o 18 20 + + o 19 20 o o o 19 21 o o o 20 21 - o o 20 21 o o o 22 26 o o o 22 23 o o o 22 23 + o o 22 27 o o - 23 27 - o - 23 26 o o o 24 25 o o o 24 25 + o o | 5.0 9.9 9.9
93 104 75
Nb
0.24 0.50 0.50
Nb
0.76 0.50 0.50
Nb
0.33 0.08 0.74
Nb
0.67 0.92 0.26
Nb
0.83 0.26 0.92
Nb
0.17 0.74 0.08
Nb
0.59 0.74 0.92
Nb
0.41 0.26 0.08
Nb
0.91 0.92 0.74
Nb
0.09 0.08 0.26
Nb
0.43 0.77 0.64
Nb
0.57 0.23 0.36
Nb
0.93 0.36 0.23
Nb
0.07 0.64 0.77
Nb
0.79 0.64 0.23
Nb
0.21 0.36 0.77
Nb
0.70 0.23 0.64
Nb
0.30 0.77 0.36
Fe
0.87 0.77 0.50
Fe
0.13 0.23 0.50
Fe
0.00 0.00 0.50
Fe
0.50 0.00 0.50
Fe
0.50 0.50 0.00
Fe
0.00 0.50 0.00
Ge
0.50 0.00 0.00
Ge
0.00 0.00 0.00
Ge
0.37 0.50 0.24
Ge
0.63 0.50 0.76 | mb-mp-gap-000179 | Fmmm
Ge (2c) [Ge][Ge]1([Ge])[Nb]2[Nb][Nb]1[Nb]2
Fe (2d) [Nb@@]123[Nb@]45[Fe]6783[Nb]391[Nb]1%10%112[Nb@@]23[Fe]3%12%13%11[Nb]%11%144[Nb]456([Ge@@]79[Fe]8%10%124[Ge@@]13%11)[Nb@]2%13%14
Fe (2e) [Nb]12345[Nb]678[Nb]9%101[Nb]1%112[Fe]2%12%133[Fe]3%1446[Fe]4652[Fe]2589[Nb]873[Nb]3%13%14[Nb]7%11%12[Fe]%10142[Nb]65837
Nb (2g) [Nb]12[Nb@@]34[Fe]5671[Nb]182[Nb]29%106[Nb]645[Ge@]45[Nb]%11%12%133[Nb]3724[Ge@@]1%11[Nb]189[Nb@]2%12[Nb@]4%13[Nb@@]65[Fe]%103124
Fe (2h) [Nb]1234[Nb]5678[Nb]9%10%111[Nb]1%122[Nb]2%13%144[Nb]435[Nb]357[Nb]769[Nb]6%111[Fe]19%12%13[Fe]%118%102[Fe]%14431[Nb]5769%11
Ge (2i) [Nb]12345[Nb]678[Fe]9%10%114[Ge]42[Fe]2%1239[Nb]391[Nb]156[Nb]568[Nb]87%10[Nb]7%114%12[Nb]423[Nb]915[Nb]6874
Nb (4m) [Fe]12345[Nb]678[Nb@@]91[Nb]1%105[Fe]5%11%124[Nb]4%13%142[Nb]2365[Fe]35%11%13[Fe]6%11%142[Nb@]28[Ge@]87[Nb]7914[Nb]628[Nb]5%117[Nb@]%10%123
Nb (4m) [Fe]12345[Nb]678[Nb@@]93[Fe]3%10%115[Nb]5%121[Nb]1%1323[Ge@]2%10[Nb]3%10%13[Nb]%131([Ge@@]465)[Nb@]17[Nb]458%12[Nb]9%112[Nb@]%105[Fe]3%1314
Nb (4m) [Ge][Nb]1234[Fe]5678[Fe]9%10%111[Fe]1%1225[Nb@@]27[Nb@]46[Nb@@]8%10[Nb@]39[Nb@]%111[Nb]%122
Nb (4m) [Ge][Nb]1234[Nb]5[Nb]6[Nb@]71[Fe]1836[Ge@@]32[Fe]2641[Nb@]53[Nb]6[Nb@@]782 |
As4InPd15 | In As As As As Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd | data_InAs4Pd15
_symmetry_space_group_name_H-M R-3m
_cell_length_a 4.46
_cell_length_b 4.46
_cell_length_c 54.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural InAs4Pd15
_chemical_formula_sum 'In3 As12 Pd45'
_cell_volume 944.14
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 3 0.0 0.0 0.0 1.0
As As1 6 0.0 0.0 0.2 1.0
As As2 6 0.0 0.0 0.4 1.0
Pd Pd3 6 0.0 0.0 0.05 1.0
Pd Pd4 6 0.0 0.0 0.1 1.0
Pd Pd5 6 0.0 0.0 0.15 1.0
Pd Pd6 6 0.0 0.0 0.25 1.0
Pd Pd7 6 0.0 0.0 0.3 1.0
Pd Pd8 6 0.0 0.0 0.35 1.0
Pd Pd9 6 0.0 0.0 0.45 1.0
Pd Pd10 3 -0.0 -0.0 0.5 1.0
| data_InAs4Pd15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46
_cell_length_b 4.46
_cell_length_c 18.48
_cell_angle_alpha 90.0
_cell_angle_beta 96.93
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAs4Pd15
_chemical_formula_sum 'In1 As4 Pd15'
_cell_volume 314.71
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.0 0.0 0.0 1.0
As As1 1 0.8 0.4 0.2 1.0
As As2 1 0.6 0.8 0.4 1.0
As As3 1 0.4 0.2 0.6 1.0
As As4 1 0.2 0.6 0.8 1.0
Pd Pd5 1 0.9 0.95 0.85 1.0
Pd Pd6 1 0.1 0.55 0.65 1.0
Pd Pd7 1 0.3 0.15 0.45 1.0
Pd Pd8 1 0.71 0.35 0.06 1.0
Pd Pd9 1 0.5 0.75 0.25 1.0
Pd Pd10 1 0.29 0.65 0.94 1.0
Pd Pd11 1 0.5 0.25 0.75 1.0
Pd Pd12 1 0.7 0.85 0.55 1.0
Pd Pd13 1 0.1 0.05 0.15 1.0
Pd Pd14 1 0.9 0.45 0.35 1.0
Pd Pd15 1 0.6 0.3 0.9 1.0
Pd Pd16 1 0.8 0.9 0.7 1.0
Pd Pd17 1 0.0 0.5 0.5 1.0
Pd Pd18 1 0.4 0.7 0.1 1.0
Pd Pd19 1 0.2 0.1 0.3 1.0
| In
As 1 4.5
As 2 4.4 1 120
As 3 4.5 2 120 1 110
As 4 4.4 3 120 2 180
Pd 5 2.7 4 89 3 -90
Pd 5 2.7 4 35 6 125
Pd 4 2.7 3 35 7 126
Pd 2 2.6 1 35 3 -144
Pd 2 2.7 3 37 9 0
Pd 5 2.6 6 71 7 180
Pd 5 2.7 4 37 6 -55
Pd 3 2.7 4 35 8 -180
Pd 2 2.7 1 36 10 56
Pd 2 2.7 3 35 10 -180
Pd 11 2.7 12 38 6 -91
Pd 6 2.7 7 36 13 0
Pd 13 2.7 8 55 7 -46
Pd 9 2.7 10 38 14 91
Pd 14 2.7 15 36 8 0 | In As As As As Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 4.46 4.46 18.48 90 96 120 | In As As As As Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 15 - - - 0 15 - o - 0 15 o o - 0 10 - - - 0 10 o o - 0 10 o - - 0 5 - - - 0 18 - - o 0 18 o - o 0 18 o o o 0 8 - o o 0 8 - - o 0 8 o o o 0 13 o o o 1 13 o o o 1 13 + + o 1 13 + o o 1 8 o o o 1 18 o - o 1 18 o o o 1 18 + o o 1 19 o o o 1 19 + o o 1 19 + + o 1 9 o o o 1 9 o - o 1 9 + o o 1 14 o o o 2 19 o o o 2 19 o + o 2 19 + + o 2 9 o o o 2 14 - o o 2 14 o + o 2 14 o o o 2 17 o o o 2 17 + o o 2 17 + + o 2 7 o + o 2 7 o o o 2 7 + + o 2 12 o o o 3 7 o o o 3 17 o - o 3 17 o o o 3 17 + o o 3 12 - - o 3 12 o o o 3 12 o - o 3 16 - - o 3 16 o - o 3 16 o o o 3 6 o o o 3 6 o - o 3 6 + o o 3 11 o o o 4 6 o o o 4 11 - o o 4 11 o + o 4 11 o o o 4 16 - - o 4 16 - o o 4 16 o o o 4 15 - o o 4 15 o o o 4 15 o + o 4 5 - o o 4 5 - - o 4 5 o o o 4 10 o o o 5 16 o o o 5 11 o o o 5 11 o + o 5 11 + + o 5 10 o o o 5 10 + o o 5 10 + + o 5 15 o + o 5 15 o o o 5 15 + + o 6 17 o o o 6 12 - - o 6 12 - o o 6 12 o o o 6 11 - o o 6 11 o o o 6 11 o + o 6 16 - o o 6 16 - - o 6 16 o o o 7 19 o o o 7 14 - - o 7 14 - o o 7 14 o o o 7 12 - - o 7 12 o - o 7 12 o o o 7 17 o o o 7 17 o - o 7 17 + o o 8 15 o o - 8 13 o o o 8 13 + o o 8 13 + + o 8 18 o o o 8 18 o - o 8 18 + o o 9 18 o o o 9 13 o o o 9 13 o + o 9 13 + + o 9 14 - o o 9 14 o o o 9 14 o + o 9 19 o + o 9 19 o o o 9 19 + + o 10 15 - o o 10 15 o + o 10 15 o o o 10 18 o o + 11 16 - - o 11 16 o o o 11 16 o - o 11 15 o o o 12 17 o o o 12 17 + + o 12 17 + o o 12 16 o o o 13 18 - - o 13 18 o o o 13 18 o - o 13 19 o o o 14 19 o o o 14 19 + + o 14 19 + o o 14 17 + o o | 4.5 4.5 18.5
90 96 119
In
0.00 0.00 0.00
As
0.80 0.40 0.20
As
0.60 0.80 0.40
As
0.40 0.20 0.60
As
0.20 0.60 0.80
Pd
0.90 0.95 0.85
Pd
0.10 0.55 0.65
Pd
0.30 0.15 0.45
Pd
0.71 0.35 0.06
Pd
0.50 0.75 0.25
Pd
0.29 0.65 0.94
Pd
0.50 0.25 0.75
Pd
0.70 0.85 0.55
Pd
0.10 0.05 0.15
Pd
0.90 0.45 0.35
Pd
0.60 0.30 0.90
Pd
0.80 0.90 0.70
Pd
0.00 0.50 0.50
Pd
0.40 0.70 0.10
Pd
0.20 0.10 0.30 | mb-mp-gap-000184 | R-3m
In (1a) [In]12[Pd]345[Pd@@]67[Pd]892[Pd@@]24[Pd]4%10%115[Pd@@]53[Pd@@]37[Pd]7%1268[Pd]681[Pd@]37[Pd@@]%105[Pd@]48[Pd@]2%11[Pd@]9%126
Pd (1b) [As]12[Pd]345[As]6[Pd]7892[Pd@]21[Pd]1%10%114[As]3[Pd]34%12%10[Pd]%10%135[Pd]7213[Pd]169%10[As]8[Pd@]1([As]%114)[As]%12%13
As (2c) [As]12[Pd@@]34[Pd@]56[Pd]7891[Pd]1%10%112[Pd@]58[Pd@@]26[Pd@@]53[Pd@@]%102[Pd]2%115[Pd@]47[Pd@@]912
As (2c) [As]12[Pd]3456[Pd]789[Pd@]%104[Pd]4%11%129[Pd]9%13%14%15[Pd]%16%17%181[Pd]1%193([Pd]29([Pd@]671)([Pd@@]%14%18%19)[Pd@@]8%11%15)[Pd@@]5%16[Pd@@]%10%12[Pd@@]4%13%17
Pd (2c) [As]12[Pd]345[Pd]6782[Pd]291[Pd@]14[Pd]4%10%118[Pd]8%12%135[As]3[Pd]31%10%12[As]2[Pd]1943[As]6[Pd@]%11([As]78)[As]%131
Pd (2c) [As]12[Pd]3[Pd@@]45[Pd@@]62[Pd]2[Pd@@]71[Pd@]13[Pd]3895[As]7[Pd@@]2([As]63)[Pd@]29[Pd]4[As]8[Pd]12
Pd (2c) [As]12[Pd]3[Pd@@]45[Pd@]62[Pd@]27[Pd@]81[Pd@]13[Pd]352[As]2[Pd@@]54[As]6[Pd@@]47[As]8[Pd@@]12[Pd@@]354
Pd (2c) [Pd]12[In]3[Pd]456[In]2[Pd]278[In]1[Pd]193[Pd]4[Pd@]34[Pd@@]52[Pd]6713[Pd@]894
Pd (2c) [Pd]12[Pd@]34[Pd@@]56[Pd]7[Pd@]89[Pd@@]%101[Pd@@]4([As]58)[As]1[Pd@]43[Pd@]32[Pd@@]%101[In]9[Pd@]73[As]64
Pd (2c) [Pd]1[Pd]2[Pd]3[As]4[Pd]5678[Pd@]91[Pd@@]14[Pd@]35[Pd@@]34[As]7[Pd@]52[As]6[Pd@@]9([Pd@@]835)[As]14
Pd (2c) [Pd][In]1[Pd]234[Pd@@]51[As]1[Pd@]63[In]2[Pd]2341[Pd@]15[In]3[Pd]1[Pd]62 |
Dy4FeS7 | Dy Dy Dy Dy Fe S S S S S S S | data_Dy4FeS7
_symmetry_space_group_name_H-M Cm
_cell_length_a 12.07
_cell_length_b 3.76
_cell_length_c 11.28
_cell_angle_alpha 90.0
_cell_angle_beta 104.26
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Dy4FeS7
_chemical_formula_sum 'Dy8 Fe2 S14'
_cell_volume 496.7
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 2 0.0 0.0 0.01 1.0
Dy Dy1 2 0.19 0.5 0.79 1.0
Dy Dy2 2 0.3 0.0 0.22 1.0
Dy Dy3 2 0.4 0.5 0.56 1.0
Fe Fe4 2 0.11 0.0 0.43 1.0
S S5 2 0.02 0.5 0.48 1.0
S S6 2 0.03 0.0 0.78 1.0
S S7 2 0.17 0.5 0.06 1.0
S S8 2 0.21 0.5 0.36 1.0
S S9 2 0.25 0.0 0.62 1.0
S S10 2 0.34 0.0 0.94 1.0
S S11 2 0.47 0.5 0.24 1.0
| data_Dy4FeS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76
_cell_length_b 6.32
_cell_length_c 11.28
_cell_angle_alpha 103.6
_cell_angle_beta 90.0
_cell_angle_gamma 72.69
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4FeS7
_chemical_formula_sum 'Dy4 Fe1 S7'
_cell_volume 248.35
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.7 0.6 0.22 1.0
Dy Dy1 1 0.31 0.39 0.79 1.0
Dy Dy2 1 1.0 0.0 0.01 1.0
Dy Dy3 1 0.1 0.79 0.56 1.0
Fe Fe4 1 0.89 0.22 0.43 1.0
S S5 1 0.75 0.5 0.62 1.0
S S6 1 0.29 0.43 0.36 1.0
S S7 1 0.33 0.33 0.06 1.0
S S8 1 0.66 0.68 0.94 1.0
S S9 1 0.03 0.94 0.24 1.0
S S10 1 0.97 0.07 0.78 1.0
S S11 1 0.48 0.04 0.48 1.0
| Dy
Dy 1 7.2
Dy 1 3.8 2 101
Dy 2 4.0 1 29 3 -148
Fe 1 3.7 4 59 2 1
S 5 2.4 4 46 2 -45
S 5 2.5 4 44 1 -57
S 3 2.7 1 48 7 69
S 2 2.8 6 76 4 -107
S 1 2.7 7 82 8 87
S 2 2.7 6 79 9 -86
S 5 2.3 7 77 6 91 | Dy Dy Dy Dy Fe S S S S S S S 3.76 6.32 11.28 103 90 72 | Dy Dy Dy Dy Fe S S S S S S S 0 7 o o o 0 7 + o o 0 6 o o o 0 6 + o o 0 9 o o o 0 9 + o o 0 8 o o - 1 7 o o + 1 10 - o o 1 10 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 2 8 o - - 2 8 + - - 2 7 o o o 2 7 + o o 2 9 + - o 2 10 o o - 3 6 o o o 3 5 - o o 3 5 o o o 3 11 - + o 3 11 o + o 3 10 - + o 4 9 + - o 4 11 o o o 4 11 + o o 4 6 o o o 4 6 + o o 4 5 o o o 6 11 o o o 6 7 o o o 7 8 - o - 7 8 o o - | 3.8 6.3 11.3
103 89 72
Dy
0.70 0.60 0.22
Dy
0.31 0.39 0.79
Dy
1.00 0.00 0.01
Dy
0.10 0.79 0.56
Fe
0.89 0.22 0.43
S
0.75 0.50 0.62
S
0.29 0.43 0.36
S
0.33 0.33 0.06
S
0.66 0.68 0.94
S
0.03 0.94 0.24
S
0.97 0.07 0.78
S
0.48 0.04 0.48 | mb-mp-gap-000187 | Cm
S (1a) S1[Dy]2S[Dy@@]34[Dy@@]1([S]123[Dy][Dy]1)S4
S (1a) S1[Dy]2S[Dy]345[Dy]61([S]123[Dy]6[Dy]51)S4
S (1a) [Dy]S1([Dy])[Dy][Dy]1
S (1a) [Dy][S]12([Fe]S[Fe]1)[Dy]S[Dy]2
S (1a) [Fe]S1([Dy])[Dy][Dy]1
S (1a) [Fe][S]12([Dy][Dy]2)[Dy][Dy]1
Dy (1a) [S][Dy]([S])([S])([S])([S])[S]
Dy (1a) [S][Dy]([S])([S])([S])([S])[S]
Dy (1a) [S][Dy]([S])([S])([S])([S])[S].[S].[S]
Dy (1a) [S][Dy]([S])([S])([S])([S])[S].[S].[S]
Fe (1a) [S][Fe]([S])([S])([S])([S])[S]
S (1a) [S][Fe]1S[Fe](S1([Dy])[Dy])[S] |
Er4Fe2O14Sb2 | Er Er Er Er Fe Fe Sb Sb O O O O O O O O O O O O O O | data_Er2FeSbO7
_symmetry_space_group_name_H-M Imma
_cell_length_a 7.15
_cell_length_b 7.28
_cell_length_c 10.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural Er2FeSbO7
_chemical_formula_sum 'Er8 Fe4 Sb4 O28'
_cell_volume 528.76
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y+1/2, z'
4 'x, y+1/2, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 4 0.0 0.0 0.0 1.0
Er Er1 4 0.25 0.25 0.75 1.0
Fe Fe2 4 0.25 0.25 0.25 1.0
Sb Sb3 4 0.0 0.0 0.5 1.0
O O4 16 0.21 0.04 0.37 1.0
O O5 4 0.0 0.25 0.17 1.0
O O6 4 0.0 0.25 0.59 1.0
O O7 4 0.0 0.25 0.87 1.0
| data_Er2FeSbO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.2
_cell_length_b 7.15
_cell_length_c 7.28
_cell_angle_alpha 90.0
_cell_angle_beta 59.61
_cell_angle_gamma 119.81
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2FeSbO7
_chemical_formula_sum 'Er4 Fe2 Sb2 O14'
_cell_volume 264.38
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.5 0.5 0.0 1.0
Er Er1 1 0.5 0.0 0.0 1.0
Er Er2 1 0.0 0.0 0.5 1.0
Er Er3 1 0.0 0.0 0.0 1.0
Fe Fe4 1 0.5 0.0 0.5 1.0
Fe Fe5 1 0.5 0.5 0.5 1.0
Sb Sb6 1 0.0 0.5 0.0 1.0
Sb Sb7 1 0.0 0.5 0.5 1.0
O O8 1 0.25 0.13 0.12 1.0
O O9 1 0.75 0.87 0.88 1.0
O O10 1 0.67 0.83 0.42 1.0
O O11 1 0.83 0.41 0.84 1.0
O O12 1 0.25 0.84 0.83 1.0
O O13 1 0.25 0.42 0.41 1.0
O O14 1 0.25 0.42 0.83 1.0
O O15 1 0.25 0.84 0.41 1.0
O O16 1 0.33 0.17 0.58 1.0
O O17 1 0.17 0.59 0.16 1.0
O O18 1 0.75 0.16 0.17 1.0
O O19 1 0.75 0.58 0.59 1.0
O O20 1 0.75 0.58 0.17 1.0
O O21 1 0.75 0.16 0.59 1.0
| Er
Er 1 3.6
Er 1 3.6 2 60
Er 1 3.6 2 60 3 -71
Fe 3 3.6 2 61 1 -110
Fe 5 3.6 3 60 1 55
Sb 4 3.6 1 60 3 110
Sb 3 3.6 6 60 1 -70
O 1 2.2 2 35 4 36
O 6 4.2 5 115 8 145
O 6 2.0 10 60 8 62
O 10 3.6 5 38 6 -170
O 11 3.0 10 65 6 98
O 8 2.0 6 26 3 -36
O 6 2.0 13 50 11 155
O 8 2.0 14 97 11 20
O 6 2.0 5 25 3 36
O 7 2.0 8 26 1 -35
O 5 2.0 2 40 17 -102
O 6 2.0 15 80 12 -19
O 6 2.0 1 40 14 -180
O 5 2.0 12 21 20 123 | Er Er Er Er Fe Fe Sb Sb O O O O O O O O O O O O O O 7.2 7.15 7.28 90 59 119 | Er Er Er Er Fe Fe Sb Sb O O O O O O O O O O O O O O 0 14 o o - 0 13 o o o 0 17 o o o 0 9 o o - 0 8 o o o 0 11 o o - 0 19 o o - 0 20 o o o 1 12 o - - 1 17 o - o 1 15 o - o 1 8 o o o 1 9 o - - 1 21 o o - 1 18 o o o 1 11 o o - 2 10 - - o 2 9 - - o 2 21 - o o 2 13 o o o 2 19 - - o 2 15 o - o 2 8 o o o 2 16 o o o 3 9 - - - 3 10 - - o 3 14 o o - 3 18 - o o 3 12 o - - 3 20 - - o 3 16 o o - 3 8 o o o 4 15 o - o 4 12 o - o 4 16 o o o 4 10 o - o 4 18 o o o 4 21 o o o 5 13 o o o 5 14 o o o 5 10 o o o 5 16 o o o 5 20 o o o 5 19 o o o 6 11 - o - 6 18 - o o 6 20 - o o 6 14 o o - 6 12 o o - 6 17 o o o 7 21 - o o 7 11 - o o 7 19 - o o 7 13 o o o 7 17 o o o 7 15 o o o | 7.2 7.2 7.3
90 59 119
Er
0.50 0.50 0.00
Er
0.50 0.00 0.00
Er
0.00 0.00 0.50
Er
0.00 0.00 0.00
Fe
0.50 0.00 0.50
Fe
0.50 0.50 0.50
Sb
0.00 0.50 0.00
Sb
0.00 0.50 0.50
O
0.25 0.13 0.12
O
0.75 0.87 0.88
O
0.67 0.83 0.42
O
0.83 0.41 0.84
O
0.25 0.84 0.83
O
0.25 0.42 0.41
O
0.25 0.42 0.83
O
0.25 0.84 0.41
O
0.33 0.17 0.58
O
0.17 0.59 0.16
O
0.75 0.16 0.17
O
0.75 0.58 0.59
O
0.75 0.58 0.17
O
0.75 0.16 0.59 | mb-mp-gap-000188 | Imma
Er (2a) [O][Er]([O])([O])([O])([O])[O].[O].[O]
Sb (2b) [O][Sb]([O])[O].[O].[O].[O]
Fe (2c) [O][Fe]([O])([O])([O])([O])[O]
Er (2d) [O][Er]([O])([O])([O])([O])[O].[O].[O]
O (2e) O1[Sb]2O[Er]3O[Sb]1O[Er]3O2
O (2e) [Er]1O[Fe]2O[Er]O[Fe](O1)O2
O (2e) [Er]O[Er].[Er][Er]
O (8j) [Er]1O[Fe]2O[Er]O[Sb](O1)O2 |
In18K8Si28 | K K K K K K K K In In In In In In In In In In In In In In In In In In Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si | data_K4In9Si14
_symmetry_space_group_name_H-M Ama2
_cell_length_a 10.99
_cell_length_b 15.92
_cell_length_c 15.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 40
_chemical_formula_structural K4In9Si14
_chemical_formula_sum 'K16 In36 Si56'
_cell_volume 2779.79
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x+1/2, y, z'
4 'x+1/2, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 4 0.0 0.0 0.0 1.0
K K1 4 0.25 0.13 0.37 1.0
K K2 4 0.25 0.25 0.75 1.0
K K3 4 0.25 0.37 0.13 1.0
In In4 8 0.07 0.43 0.75 1.0
In In5 8 0.07 0.25 0.93 1.0
In In6 8 0.07 0.25 0.57 1.0
In In7 8 0.07 0.07 0.75 1.0
In In8 4 0.25 0.38 0.38 1.0
Si Si9 8 0.07 0.3 0.3 1.0
Si Si10 8 0.07 0.19 0.19 1.0
Si Si11 8 0.14 0.41 0.91 1.0
Si Si12 8 0.14 0.09 0.59 1.0
Si Si13 4 0.0 0.0 0.5 1.0
Si Si14 4 0.25 0.04 0.86 1.0
Si Si15 4 0.25 0.12 0.12 1.0
Si Si16 4 0.25 0.15 0.97 1.0
Si Si17 4 0.25 0.36 0.54 1.0
Si Si18 4 0.25 0.47 0.65 1.0
| data_K4In9Si14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.25
_cell_length_b 11.25
_cell_length_c 10.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.11
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4In9Si14
_chemical_formula_sum 'K8 In18 Si28'
_cell_volume 1389.89
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 1.0 0.75 0.5 1.0
K K1 1 0.25 0.5 0.0 1.0
K K2 1 0.5 0.0 0.75 1.0
K K3 1 1.0 0.25 0.5 1.0
K K4 1 0.75 0.5 0.0 1.0
K K5 1 0.5 0.0 0.25 1.0
K K6 1 0.5 0.5 0.5 1.0
K K7 1 1.0 0.0 0.0 1.0
In In8 1 0.32 0.67 0.68 1.0
In In9 1 0.68 0.32 0.32 1.0
In In10 1 0.68 0.32 0.68 1.0
In In11 1 0.32 0.67 0.32 1.0
In In12 1 0.68 0.67 0.32 1.0
In In13 1 0.32 0.32 0.68 1.0
In In14 1 0.32 0.32 0.32 1.0
In In15 1 0.68 0.67 0.68 1.0
In In16 1 0.17 0.82 0.18 1.0
In In17 1 0.82 0.18 0.82 1.0
In In18 1 0.82 0.18 0.18 1.0
In In19 1 0.17 0.82 0.82 1.0
In In20 1 0.17 0.18 0.82 1.0
In In21 1 0.82 0.82 0.18 1.0
In In22 1 0.82 0.82 0.82 1.0
In In23 1 0.17 0.18 0.18 1.0
In In24 1 0.5 0.75 0.0 1.0
In In25 1 0.25 1.0 0.5 1.0
Si Si26 1 0.17 0.5 0.61 1.0
Si Si27 1 0.5 0.6 0.82 1.0
Si Si28 1 0.4 0.82 0.5 1.0
Si Si29 1 0.83 0.5 0.39 1.0
Si Si30 1 0.5 0.38 0.18 1.0
Si Si31 1 0.62 0.18 0.5 1.0
Si Si32 1 0.83 0.5 0.61 1.0
Si Si33 1 0.5 0.38 0.82 1.0
Si Si34 1 0.17 0.5 0.39 1.0
Si Si35 1 0.5 0.6 0.18 1.0
Si Si36 1 0.62 0.82 0.5 1.0
Si Si37 1 0.4 0.18 0.5 1.0
Si Si38 1 1.0 0.67 0.11 1.0
Si Si39 1 0.1 0.0 0.32 1.0
Si Si40 1 0.32 0.9 0.0 1.0
Si Si41 1 1.0 0.33 0.89 1.0
Si Si42 1 0.88 0.0 0.68 1.0
Si Si43 1 0.68 0.12 0.0 1.0
Si Si44 1 1.0 0.33 0.11 1.0
Si Si45 1 0.88 0.0 0.32 1.0
Si Si46 1 1.0 0.67 0.89 1.0
Si Si47 1 0.1 0.0 0.68 1.0
Si Si48 1 0.32 0.12 0.0 1.0
Si Si49 1 0.68 0.9 0.0 1.0
Si Si50 1 1.0 0.5 0.75 1.0
Si Si51 1 0.5 0.25 0.0 1.0
Si Si52 1 0.75 0.0 0.5 1.0
Si Si53 1 1.0 0.5 0.25 1.0
| K
K 1 10.4
K 2 10.4 1 61
K 1 5.6 3 37 2 -106
K 2 5.6 4 36 1 68
K 3 5.5 5 37 4 -122
K 5 6.2 2 63 3 -34
K 4 6.2 6 57 5 -69
In 7 3.4 2 104 3 -114
In 7 3.4 5 40 4 -36
In 7 3.4 10 69 4 -30
In 7 3.4 9 69 2 19
In 7 3.4 10 71 12 -61
In 7 3.4 9 71 11 61
In 7 3.4 14 69 12 -60
In 7 3.4 13 69 11 60
In 12 2.9 2 71 9 -126
In 11 2.8 4 70 3 60
In 10 2.8 8 1 4 123
In 9 2.9 12 125 14 -135
In 14 2.8 3 71 15 123
In 13 2.8 1 70 5 -60
In 16 2.8 1 70 13 -152
In 15 2.8 2 70 6 -61
In 2 4.0 5 45 12 61
In 17 4.2 20 31 9 -111
Si 9 2.7 14 43 7 113
Si 9 2.7 16 41 7 105
Si 9 2.7 12 44 26 -42
Si 13 2.7 10 43 4 5
Si 10 2.7 15 41 5 -6
Si 11 2.7 10 43 3 6
Si 30 2.4 16 39 11 -48
Si 28 2.4 11 40 14 47
Si 27 2.4 12 40 15 -49
Si 31 2.4 12 37 13 -43
Si 29 2.4 13 40 16 49
Si 32 2.4 15 36 14 45
Si 22 2.7 5 59 30 79
Si 24 2.7 15 107 38 24
Si 17 2.7 25 38 12 160
Si 18 2.7 33 67 11 -158
Si 18 2.7 4 60 32 79
Si 19 2.7 6 58 8 62
Si 19 2.7 5 59 39 -30
Si 19 2.7 4 60 8 60
Si 23 2.7 42 30 33 -132
Si 21 2.7 40 34 14 -161
Si 24 2.7 6 58 44 31
Si 22 2.7 25 38 41 -62
Si 42 2.5 33 34 47 -37
Si 44 2.5 49 37 31 -33
Si 32 2.5 43 34 46 37
Si 45 2.5 30 34 39 37 | K K K K K K K K In In In In In In In In In In In In In In In In In In Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 11.25 11.25 10.99 90 90 90 | K K K K K K K K In In In In In In In In In In In In In In In In In In Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 29 o o o 0 12 o o o 0 32 o o o 0 15 o o o 0 45 o + o 0 21 o o o 0 52 o + o 0 42 o + o 0 36 o o o 0 22 o o o 0 34 + o o 0 11 + o o 0 53 o o o 0 38 o o o 0 26 + o o 0 8 + o o 0 50 o o o 0 46 o o o 0 39 + + o 0 16 + o o 0 47 + + o 0 25 + o o 0 19 + o o 1 20 o o - 1 41 - o - 1 23 o o o 1 44 - o o 1 26 o o - 1 19 o o - 1 50 - o - 1 46 - o - 1 34 o o o 1 16 o o o 1 53 - o o 1 38 - o o 1 33 o o - 1 13 o o - 1 51 o o o 1 30 o o o 1 14 o o o 1 48 o o o 1 27 o o - 1 8 o o - 1 35 o o o 1 24 o o o 1 11 o o o 2 28 o - o 2 25 o - o 2 8 o - o 2 24 o - + 2 40 o - + 2 19 o - o 2 37 o o o 2 13 o o o 2 51 o o + 2 48 o o + 2 20 o o o 2 36 o - o 2 15 o - o 2 49 o - + 2 22 o - o 2 52 o o o 2 42 o o o 2 31 o o o 2 10 o o o 2 43 o o + 2 33 o o o 2 17 o o o 3 45 o o o 3 18 o o o 3 52 o o o 3 42 o o o 3 31 o o o 3 17 o o o 3 44 o o o 3 29 o o o 3 9 o o o 3 41 o o o 3 32 o o o 3 10 o o o 3 39 + o o 3 23 + o o 3 47 + o o 3 20 + o o 3 25 + - o 3 34 + o o 3 14 + o o 3 53 o o o 3 26 + o o 3 13 + o o 3 50 o o o 4 33 o o - 4 10 o o - 4 51 o o o 4 43 o o o 4 30 o o o 4 9 o o o 4 27 o o - 4 15 o o - 4 35 o o o 4 24 o o o 4 12 o o o 4 41 o o - 4 17 o o - 4 44 o o o 4 18 o o o 4 50 o o - 4 46 o o - 4 32 o o - 4 22 o o - 4 53 o o o 4 38 o o o 4 29 o o o 4 21 o o o 5 24 o - o 5 16 o - o 5 40 o - o 5 28 o - o 5 25 o - o 5 11 o - o 5 51 o o o 5 23 o o o 5 48 o o o 5 37 o o o 5 14 o o o 5 49 o - o 5 21 o - o 5 36 o - o 5 12 o - o 5 43 o o o 5 30 o o o 5 18 o o o 5 52 o o o 5 45 o o o 5 31 o o o 5 9 o o o 6 14 o o o 6 37 o o o 6 13 o o o 6 35 o o o 6 34 o o o 6 11 o o o 6 28 o o o 6 27 o o o 6 26 o o o 6 8 o o o 6 30 o o o 6 9 o o o 6 33 o o o 6 31 o o o 6 10 o o o 6 29 o o o 6 12 o o o 6 36 o o o 6 32 o o o 6 15 o o o 7 22 o - - 7 49 o - o 7 21 o - o 7 42 o o - 7 17 o o - 7 45 o o o 7 43 o o o 7 18 o o o 7 47 + o - 7 19 + - - 7 46 o - - 7 39 + o o 7 16 + - o 7 40 + - o 7 38 o - o 7 20 + o - 7 41 o o - 7 23 + o o 7 48 + o o 7 44 o o o 8 26 o o o 8 19 o o o 8 27 o o o 8 28 o o o 9 31 o o o 9 30 o o o 9 18 o o o 9 29 o o o 10 31 o o o 10 33 o o o 10 17 o o o 10 32 o o o 11 34 o o o 11 16 o o o 11 35 o o o 11 28 o o o 12 35 o o o 12 36 o o o 12 29 o o o 12 21 o o o 13 20 o o o 13 26 o o o 13 37 o o o 13 33 o o o 14 23 o o o 14 34 o o o 14 37 o o o 14 30 o o o 15 27 o o o 15 36 o o o 15 32 o o o 15 22 o o o 16 38 - o o 16 39 o + o 16 40 o o o 17 43 o o + 17 42 o o o 17 41 o o o 18 43 o o o 18 45 o o o 18 44 o o o 19 46 - o o 19 47 o + o 19 40 o o + 20 47 o o o 20 41 - o o 20 48 o o + 21 49 o o o 21 38 o o o 21 45 o + o 22 49 o o + 22 46 o o o 22 42 o + o 23 39 o o o 23 44 - o o 23 48 o o o 24 40 o o o 24 27 o o - 24 35 o o o 24 49 o o o 25 39 o + o 25 47 o + o 25 28 o o o 25 37 o + o 26 50 - o o 26 34 o o o 27 33 o o o 28 36 o o o 29 53 o o o 29 32 o o o 30 51 o o o 30 35 o o o 31 37 o o o 31 52 o o o 32 50 o o o 33 51 o o + 34 53 - o o 36 52 o + o 38 53 o o o 38 46 o o - 39 45 - o o 40 48 o + o 41 50 o o o 41 44 o o + 42 52 o o o 42 47 + o o 43 51 o o o 43 49 o - o 44 53 o o o 45 52 o o o 46 50 o o o 48 51 o o o | 11.2 11.2 11.0
90 90 90
K
1.00 0.75 0.50
K
0.25 0.50 0.00
K
0.50 0.00 0.75
K
1.00 0.25 0.50
K
0.75 0.50 0.00
K
0.50 0.00 0.25
K
0.50 0.50 0.50
K
1.00 0.00 0.00
In
0.32 0.67 0.68
In
0.68 0.32 0.32
In
0.68 0.32 0.68
In
0.32 0.67 0.32
In
0.68 0.67 0.32
In
0.32 0.32 0.68
In
0.32 0.32 0.32
In
0.68 0.67 0.68
In
0.17 0.82 0.18
In
0.82 0.18 0.82
In
0.82 0.18 0.18
In
0.17 0.82 0.82
In
0.17 0.18 0.82
In
0.82 0.82 0.18
In
0.82 0.82 0.82
In
0.17 0.18 0.18
In
0.50 0.75 0.00
In
0.25 1.00 0.50
Si
0.17 0.50 0.61
Si
0.50 0.60 0.82
Si
0.40 0.82 0.50
Si
0.83 0.50 0.39
Si
0.50 0.38 0.18
Si
0.62 0.18 0.50
Si
0.83 0.50 0.61
Si
0.50 0.38 0.82
Si
0.17 0.50 0.39
Si
0.50 0.60 0.18
Si
0.62 0.82 0.50
Si
0.40 0.18 0.50
Si
1.00 0.67 0.11
Si
0.10 0.00 0.32
Si
0.32 0.90 0.00
Si
1.00 0.33 0.89
Si
0.88 0.00 0.68
Si
0.68 0.12 0.00
Si
1.00 0.33 0.11
Si
0.88 0.00 0.32
Si
1.00 0.67 0.89
Si
0.10 0.00 0.68
Si
0.32 0.12 0.00
Si
0.68 0.90 0.00
Si
1.00 0.50 0.75
Si
0.50 0.25 0.00
Si
0.75 0.00 0.50
Si
1.00 0.50 0.25 | mb-mp-gap-000189 | Ama2
K (2a) [In]1[In][Si]2=[Si][Si]3=[Si]4[In]=[Si]2[In][In][Si]2=[In][Si]1=[Si]([In][In]3)[Si]=[Si]2[In][In]4.[K]
Si (2a) [Si][Si]([Si])([Si])[Si]
K (2b) [In]12[Si]3[In]4[Si]5[Si]2[In]2[Si]6[Si]1[In]1[Si]3[In]3[Si]4[Si]4[In]5[Si]2[Si]2[In]6[Si]1[Si]3[In]42.[K]
K (2b) [In]1[In][Si]2=[Si][Si]3=[Si]4[In]=[Si]2[In][In][Si]2=[Si]([Si]=[Si]([Si]1=[Si]2)[In][In]3)[In][In]4.[K]
K (2b) [In]1[In][Si]2=[Si][Si]3=[Si]4[In]=[Si]2[In][In][Si]2=[Si][Si]1=[Si]([In][In]3)[Si]=[Si]2[In][In]4.[K]
In (2b) [Si][In]([Si])[Si].[Si]
Si (2b) [Si][Si]([In])([In])[In]
Si (2b) [Si][Si]([In])([In])[In]
Si (2b) [Si][Si]([In])([In])[Si]
Si (2b) [Si][Si]([In])([In])[Si]
Si (2b) [Si][Si]([Si])([Si])[Si]
In (4c) [Si][In]([Si])[Si].[K].[In]
In (4c) [Si][In]([Si])[Si].[K].[In]
In (4c) [Si][In]([Si])[Si].[K].[In]
In (4c) [Si][In]([Si])[Si].[K].[In]
Si (4c) [Si][Si]([In])([In])[In]
Si (4c) [Si][Si]([In])([In])[Si]
Si (4c) [Si][Si]([In])([In])[Si]
Si (4c) [Si][Si]([In])([In])[Si] |
CaY | Ca Y | data_CaY
_symmetry_space_group_name_H-M Cmmm
_cell_length_a 3.95
_cell_length_b 5.87
_cell_length_c 6.18
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 65
_chemical_formula_structural CaY
_chemical_formula_sum 'Ca2 Y2'
_cell_volume 143.24
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z'
12 'x+1/2, y+1/2, -z'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z'
16 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.0 0.0 0.0 1.0
Y Y1 2 0.0 0.5 0.5 1.0
| data_CaY
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95
_cell_length_b 3.54
_cell_length_c 6.18
_cell_angle_alpha 89.84
_cell_angle_beta 90.28
_cell_angle_gamma 123.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaY
_chemical_formula_sum 'Ca1 Y1'
_cell_volume 71.62
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.0 1.0
Y Y1 1 0.5 0.0 0.5 1.0
| Ca
Y 1 3.7 | Ca Y 3.95 3.54 6.18 89 90 123 | Ca Y 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o + - 0 1 o o - 0 1 o + o 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o | 4.0 3.5 6.2
89 90 123
Ca
0.00 0.00 0.00
Y
0.50 0.00 0.50 | mb-mp-gap-000193 | Cmmm
Ca (1a) [Ca][Ca][Ca][Ca][Ca][Ca][Ca].[Y][Y].[Y][Y]
Y (1c) [Ca][Y]12[Ca][Y]3456[Y]1[Y]4[Y]([Y]5[Y]23)([Ca]6)[Ca] |
In2Sb2 | In In Sb Sb | data_InSb
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 6.13
_cell_length_b 6.16
_cell_length_c 6.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural InSb
_chemical_formula_sum 'In4 Sb4'
_cell_volume 231.33
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 4 0.0 0.28 0.75 1.0
Sb Sb1 4 0.0 0.22 0.25 1.0
| data_InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34
_cell_length_b 4.34
_cell_length_c 6.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 89.66
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSb
_chemical_formula_sum 'In2 Sb2'
_cell_volume 115.67
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.72 0.72 0.25 1.0
In In1 1 0.28 0.28 0.75 1.0
Sb Sb2 1 0.22 0.22 0.25 1.0
Sb Sb3 1 0.78 0.78 0.75 1.0
| In
In 1 4.1
Sb 1 3.1 2 48
Sb 2 3.1 1 48 3 180 | In In Sb Sb 4.34 4.34 6.13 90 90 89 | In In Sb Sb 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o | 4.3 4.3 6.1
90 90 89
In
0.72 0.72 0.25
In
0.28 0.28 0.75
Sb
0.22 0.22 0.25
Sb
0.78 0.78 0.75 | mb-mp-gap-000200 | Cmcm
Sb (2c) [In][Sb]([In])[In].[In].[In].[In]
In (2c) [Sb][In]([Sb])[Sb].[Sb].[Sb].[Sb] |
B20H44N8 | B B B B B B B B B B B B B B B B B B B B H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H N N N N N N N N | data_B5H11N2
_symmetry_space_group_name_H-M C2/c
_cell_length_a 11.69
_cell_length_b 10.37
_cell_length_c 9.91
_cell_angle_alpha 90.0
_cell_angle_beta 97.78
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural B5H11N2
_chemical_formula_sum 'B40 H88 N16'
_cell_volume 1190.64
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 8 0.02 0.2 0.66 1.0
B B1 8 0.05 0.33 0.92 1.0
B B2 8 0.11 0.33 0.64 1.0
B B3 8 0.12 0.25 0.8 1.0
B B4 8 0.14 0.42 0.81 1.0
H H5 8 0.02 0.1 0.61 1.0
H H6 8 0.03 0.42 0.6 1.0
H H7 8 0.06 0.15 0.38 1.0
H H8 8 0.08 0.33 0.04 1.0
H H9 8 0.09 0.48 0.29 1.0
H H10 8 0.09 0.27 0.29 1.0
H H11 8 0.17 0.09 0.19 1.0
H H12 8 0.17 0.32 0.56 1.0
H H13 8 0.21 0.19 0.84 1.0
H H14 8 0.21 0.09 0.04 1.0
H H15 8 0.21 0.04 0.62 1.0
N N16 8 0.06 0.18 0.28 1.0
N N17 8 0.23 0.06 0.13 1.0
| data_B5H11N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81
_cell_length_b 7.81
_cell_length_c 9.91
_cell_angle_alpha 84.19
_cell_angle_beta 84.19
_cell_angle_gamma 83.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural B5H11N2
_chemical_formula_sum 'B20 H44 N8'
_cell_volume 595.32
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B44 1 0.23 0.56 0.14 1.0
B B45 1 0.44 0.77 0.36 1.0
B B46 1 0.77 0.44 0.86 1.0
B B47 1 0.56 0.23 0.64 1.0
B B48 1 0.18 0.79 0.16 1.0
B B49 1 0.21 0.82 0.34 1.0
B B50 1 0.82 0.21 0.84 1.0
B B51 1 0.79 0.18 0.66 1.0
B B52 1 0.38 0.72 0.08 1.0
B B53 1 0.28 0.62 0.42 1.0
B B54 1 0.62 0.28 0.92 1.0
B B55 1 0.72 0.38 0.58 1.0
B B56 1 0.37 0.87 0.2 1.0
B B57 1 0.13 0.63 0.3 1.0
B B58 1 0.63 0.13 0.8 1.0
B B59 1 0.87 0.37 0.7 1.0
B B60 1 0.56 0.72 0.19 1.0
B B61 1 0.28 0.44 0.31 1.0
B B62 1 0.44 0.28 0.81 1.0
B B63 1 0.72 0.56 0.69 1.0
H H0 1 0.4 0.55 0.1 1.0
H H1 1 0.45 0.6 0.4 1.0
H H2 1 0.6 0.45 0.9 1.0
H H3 1 0.55 0.4 0.6 1.0
H H4 1 0.64 0.18 0.29 1.0
H H5 1 0.82 0.36 0.21 1.0
H H6 1 0.36 0.82 0.71 1.0
H H7 1 0.18 0.64 0.79 1.0
H H8 1 0.83 0.75 0.12 1.0
H H9 1 0.25 0.17 0.38 1.0
H H10 1 0.17 0.25 0.88 1.0
H H11 1 0.75 0.83 0.62 1.0
H H12 1 0.15 0.5 0.06 1.0
H H13 1 0.5 0.85 0.44 1.0
H H14 1 0.85 0.5 0.94 1.0
H H15 1 0.5 0.15 0.56 1.0
H H16 1 0.41 0.75 0.96 1.0
H H17 1 0.74 0.93 0.19 1.0
H H18 1 0.25 0.59 0.54 1.0
H H19 1 0.75 0.41 0.46 1.0
H H20 1 0.4 0.01 0.16 1.0
H H21 1 0.99 0.6 0.34 1.0
H H22 1 0.6 0.99 0.84 1.0
H H23 1 0.01 0.4 0.66 1.0
H H24 1 0.07 0.88 0.11 1.0
H H25 1 0.12 0.93 0.39 1.0
H H26 1 0.93 0.12 0.89 1.0
H H27 1 0.88 0.07 0.61 1.0
H H28 1 0.09 0.79 0.88 1.0
H H29 1 0.21 0.91 0.62 1.0
H H30 1 0.91 0.21 0.12 1.0
H H31 1 0.79 0.09 0.38 1.0
H H32 1 0.57 0.61 0.71 1.0
H H33 1 0.39 0.43 0.79 1.0
H H34 1 0.43 0.39 0.29 1.0
H H35 1 0.61 0.57 0.21 1.0
H H36 1 0.89 0.7 0.54 1.0
H H37 1 0.3 0.11 0.96 1.0
H H38 1 0.11 0.3 0.46 1.0
H H39 1 0.7 0.89 0.04 1.0
H H40 1 0.93 0.74 0.69 1.0
H H41 1 0.26 0.07 0.81 1.0
H H42 1 0.07 0.26 0.31 1.0
H H43 1 0.59 0.25 0.04 1.0
N N64 1 0.72 0.83 0.13 1.0
N N65 1 0.17 0.28 0.37 1.0
N N66 1 0.28 0.17 0.87 1.0
N N67 1 0.83 0.72 0.63 1.0
N N68 1 0.77 0.12 0.28 1.0
N N69 1 0.88 0.23 0.22 1.0
N N70 1 0.23 0.88 0.72 1.0
N N71 1 0.12 0.77 0.78 1.0
| B
B 1 3.5
B 2 6.1 1 125
B 3 3.5 2 55 1 0
B 1 1.8 2 57 4 154
B 2 1.8 5 36 1 -118
B 3 1.8 4 57 2 -154
B 4 1.8 7 36 3 118
B 5 1.8 1 63 6 102
B 6 1.8 2 63 5 102
B 7 1.8 3 63 8 -102
B 8 1.8 4 63 7 -102
B 2 1.7 9 33 5 -62
B 1 1.7 10 33 6 -62
B 4 1.7 11 33 7 62
B 3 1.7 12 33 8 62
B 13 1.7 9 64 2 44
B 14 1.7 10 64 1 44
B 15 1.7 11 64 4 -44
B 16 1.7 12 64 3 -44
H 9 1.3 1 46 18 64
H 10 1.3 2 46 17 64
H 11 1.3 3 46 20 -64
H 12 1.3 4 46 19 -64
H 18 3.3 4 54 12 74
H 25 2.1 17 50 12 -85
H 20 3.3 2 54 10 -74
H 27 2.1 19 50 10 85
H 17 2.2 26 64 9 -120
H 18 2.2 25 64 10 -120
H 19 2.2 28 64 11 120
H 20 2.2 27 64 12 120
H 1 1.2 21 110 5 127
H 2 1.2 22 110 6 127
H 3 1.2 23 110 7 -127
H 4 1.2 24 110 8 -127
H 27 2.5 23 48 28 87
H 29 1.7 17 69 13 33
H 10 1.2 22 110 28 -14
H 12 1.2 24 110 26 14
H 30 2.6 25 59 18 114
H 40 2.6 29 40 26 104
H 37 2.6 32 40 27 -104
H 39 2.6 31 40 28 -104
H 5 1.2 13 121 9 -112
H 6 1.2 14 121 10 -112
H 7 1.2 15 121 11 112
H 8 1.2 16 121 12 112
H 28 1.6 27 84 37 64
H 27 1.6 46 22 28 -76
H 26 1.6 25 84 40 146
H 25 1.6 48 22 26 76
H 20 1.2 23 66 24 66
H 19 1.2 24 66 23 66
H 18 1.2 21 66 22 -66
H 17 1.2 22 66 21 -66
H 32 1.6 20 68 42 -16
H 31 1.6 19 68 11 -46
H 30 1.6 18 68 44 16
H 29 1.6 38 60 17 75
H 32 1.7 57 60 20 78
H 31 1.7 58 60 19 78
H 30 1.7 59 60 18 -78
H 25 2.5 41 58 51 40
N 29 1.0 60 37 38 40
N 30 1.0 59 37 63 40
N 31 1.0 58 37 62 -40
N 32 1.0 57 37 61 -40
N 52 1.0 25 37 51 -25
N 51 1.0 26 37 69 -42
N 50 1.0 27 37 49 25
N 49 1.0 28 37 71 42 | B B B B B B B B B B B B B B B B B B B B H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H N N N N N N N N 7.81 7.81 9.91 84 84 83 | B B B B B B B B B B B B B B B B B B B B H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H N N N N N N N N 0 32 o o o 0 20 o o o 1 21 o o o 1 33 o o o 2 22 o o o 2 34 o o o 3 35 o o o 3 23 o o o 4 44 o o o 5 45 o o o 6 46 o o o 7 47 o o o 8 20 o o o 8 36 o o - 9 38 o o o 9 21 o o o 10 63 o o + 10 22 o o o 11 23 o o o 11 39 o o o 12 40 o + o 13 41 - o o 14 42 o - o 15 43 + o o 16 55 o o o 17 54 o o o 18 53 o o o 19 52 o o o 24 68 o o o 25 69 o o o 26 70 o o o 27 71 o o o 28 64 o o o 29 65 o o o 30 66 o o o 31 67 o o o 37 64 o o o 48 71 o o o 49 70 o o o 50 69 o o o 51 68 o o o 56 67 o o o 57 66 o o o 58 65 o o o 59 64 o o o 60 67 o o o 61 66 o o o 62 65 o o o | 7.8 7.8 9.9
84 84 83
B
0.23 0.56 0.14
B
0.44 0.77 0.36
B
0.77 0.44 0.86
B
0.56 0.23 0.64
B
0.18 0.79 0.16
B
0.21 0.82 0.34
B
0.82 0.21 0.84
B
0.79 0.18 0.66
B
0.38 0.72 0.08
B
0.28 0.62 0.42
B
0.62 0.28 0.92
B
0.72 0.38 0.58
B
0.37 0.87 0.20
B
0.13 0.63 0.30
B
0.63 0.13 0.80
B
0.87 0.37 0.70
B
0.56 0.72 0.19
B
0.28 0.44 0.31
B
0.44 0.28 0.81
B
0.72 0.56 0.69
H
0.40 0.55 0.10
H
0.45 0.60 0.40
H
0.60 0.45 0.90
H
0.55 0.40 0.60
H
0.64 0.18 0.29
H
0.82 0.36 0.21
H
0.36 0.82 0.71
H
0.18 0.64 0.79
H
0.83 0.75 0.12
H
0.25 0.17 0.38
H
0.17 0.25 0.88
H
0.75 0.83 0.62
H
0.15 0.50 0.06
H
0.50 0.85 0.44
H
0.85 0.50 0.94
H
0.50 0.15 0.56
H
0.41 0.75 0.96
H
0.74 0.93 0.19
H
0.25 0.59 0.54
H
0.75 0.41 0.46
H
0.40 0.01 0.16
H
0.99 0.60 0.34
H
0.60 0.99 0.84
H
0.01 0.40 0.66
H
0.07 0.88 0.11
H
0.12 0.93 0.39
H
0.93 0.12 0.89
H
0.88 0.07 0.61
H
0.09 0.79 0.88
H
0.21 0.91 0.62
H
0.91 0.21 0.12
H
0.79 0.09 0.38
H
0.57 0.61 0.71
H
0.39 0.43 0.79
H
0.43 0.39 0.29
H
0.61 0.57 0.21
H
0.89 0.70 0.54
H
0.30 0.11 0.96
H
0.11 0.30 0.46
H
0.70 0.89 0.04
H
0.93 0.74 0.69
H
0.26 0.07 0.81
H
0.07 0.26 0.31
H
0.59 0.25 0.04
N
0.72 0.83 0.13
N
0.17 0.28 0.37
N
0.28 0.17 0.87
N
0.83 0.72 0.63
N
0.77 0.12 0.28
N
0.88 0.23 0.22
N
0.23 0.88 0.72
N
0.12 0.77 0.78 | mb-mp-gap-000205 | C2/c
N (4f) N
B (4f) [BH2]
B (4f) [BH2]
B (4f) [BH]
B (4f) [BH]
H (4f) [BH]
H (4f) [BH]
H (4f) [BH]
H (4f) [BH]
H (4f) [BH]
B (4f) [BH][N]
H (4f) [B][BH]
N (4f) [NH2]
H (4f) [NH]
H (4f) [NH]
H (4f) [NH]
H (4f) [NH]
H (4f) [NH] |
GeLi2Pd | Li Li Ge Pd | data_Li2GePd
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.05
_cell_length_b 6.05
_cell_length_c 6.05
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural Li2GePd
_chemical_formula_sum 'Li8 Ge4 Pd4'
_cell_volume 220.93
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 8 0.25 0.25 0.25 1.0
Ge Ge1 4 0.0 0.0 0.0 1.0
Pd Pd2 4 0.0 0.0 0.5 1.0
| data_Li2GePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27
_cell_length_b 4.27
_cell_length_c 4.27
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GePd
_chemical_formula_sum 'Li2 Ge1 Pd1'
_cell_volume 55.23
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25 0.25 0.25 1.0
Li Li1 1 0.75 0.75 0.75 1.0
Ge Ge2 1 0.0 0.0 0.0 1.0
Pd Pd3 1 0.5 0.5 0.5 1.0
| Li
Li 1 5.2
Ge 1 2.6 2 180
Pd 1 2.6 2 0 3 0 | Li Li Ge Pd 4.27 4.27 4.27 60 60 60 | Li Li Ge Pd 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o + + 1 2 + o + 1 2 + + o 1 2 + + + 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o - | 4.3 4.3 4.3
60 60 59
Li
0.25 0.25 0.25
Li
0.75 0.75 0.75
Ge
0.00 0.00 0.00
Pd
0.50 0.50 0.50 | mb-mp-gap-000206 | Fm-3m
Ge (1a) [Li][Ge][Li].[Li][Pd].[Li][Pd].[Li][Pd].[Li][Pd].[Li][Pd].[Li][Pd]
Pd (1b) [Li][Pd][Li].[Li][Ge].[Li][Ge].[Li][Ge].[Li][Ge].[Li][Ge].[Li][Ge]
Li (2c) [Li][Ge][Pd@@]1([Li])[Ge]2[Pd]([Li])[Ge@@]3([Pd@]2([Ge@@]1([Li])[Pd]3[Li])[Li])[Li] |
C12Mn2N12Na2Rb4 | Rb Rb Rb Rb Na Na Mn Mn C C C C C C C C C C C C N N N N N N N N N N N N | data_Rb2NaMn(CN)6
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 7.33
_cell_length_b 7.87
_cell_length_c 12.94
_cell_angle_alpha 90.0
_cell_angle_beta 123.75
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural Rb2NaMn(CN)6
_chemical_formula_sum 'Rb4 Na2 Mn2 C12 N12'
_cell_volume 620.65
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 4 0.28 0.07 0.75 1.0
Na Na1 2 0.5 0.0 0.5 1.0
Mn Mn2 2 0.0 0.0 0.0 1.0
C C3 4 0.1 0.02 0.18 1.0
C C4 4 0.17 0.71 0.54 1.0
C C5 4 0.25 0.14 0.03 1.0
N N6 4 0.17 0.04 0.28 1.0
N N7 4 0.28 0.67 0.07 1.0
N N8 4 0.4 0.22 0.06 1.0
| data_Rb2NaMn(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33
_cell_length_b 7.87
_cell_length_c 10.76
_cell_angle_alpha 90.0
_cell_angle_beta 90.77
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaMn(CN)6
_chemical_formula_sum 'Rb4 Na2 Mn2 C12 N12'
_cell_volume 620.65
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.52 0.93 0.25 1.0
Rb Rb1 1 0.98 0.43 0.25 1.0
Rb Rb2 1 0.48 0.07 0.75 1.0
Rb Rb3 1 0.02 0.57 0.75 1.0
Na Na4 1 0.0 0.0 0.5 1.0
Na Na5 1 0.5 0.5 0.0 1.0
Mn Mn6 1 0.0 0.0 0.0 1.0
Mn Mn7 1 0.5 0.5 0.5 1.0
C C8 1 0.07 0.02 0.18 1.0
C C9 1 0.43 0.52 0.32 1.0
C C10 1 0.93 0.98 0.82 1.0
C C11 1 0.57 0.48 0.68 1.0
C C16 1 0.78 0.14 0.03 1.0
C C17 1 0.72 0.64 0.47 1.0
C C18 1 0.22 0.86 0.97 1.0
C C19 1 0.28 0.36 0.53 1.0
C C24 1 0.13 0.21 0.96 1.0
C C25 1 0.37 0.71 0.54 1.0
C C26 1 0.87 0.79 0.04 1.0
C C27 1 0.63 0.29 0.46 1.0
N N12 1 0.11 0.04 0.28 1.0
N N13 1 0.39 0.54 0.22 1.0
N N14 1 0.89 0.96 0.72 1.0
N N15 1 0.61 0.46 0.78 1.0
N N20 1 0.65 0.22 0.06 1.0
N N21 1 0.85 0.72 0.44 1.0
N N22 1 0.35 0.78 0.94 1.0
N N23 1 0.15 0.28 0.56 1.0
N N28 1 0.21 0.33 0.93 1.0
N N29 1 0.29 0.83 0.57 1.0
N N30 1 0.79 0.67 0.07 1.0
N N31 1 0.71 0.17 0.43 1.0
| Rb
Rb 1 5.1
Rb 2 7.1 1 88
Rb 3 5.1 1 55 2 -180
Na 3 4.4 4 66 2 -89
Na 1 4.3 2 55 5 -69
Mn 6 5.4 5 45 2 138
Mn 1 4.3 3 0 2 102
C 7 2.0 5 16 6 30
C 8 2.0 1 49 6 -21
C 8 6.0 1 81 4 -86
C 8 2.0 3 49 10 -180
C 6 3.5 2 51 10 -118
C 8 2.0 10 89 12 31
C 4 3.5 12 82 11 -21
C 8 2.0 12 89 10 151
C 3 3.5 4 46 16 -161
C 8 2.0 12 89 14 -89
C 1 3.5 6 53 2 58
C 8 2.0 10 89 16 89
N 9 1.2 5 25 7 178
N 10 1.2 6 25 8 178
N 11 1.2 14 28 12 -151
N 12 1.2 8 179 3 -11
N 13 1.2 6 26 2 94
N 14 1.2 8 179 2 74
N 15 1.2 4 80 24 -3
N 16 1.2 5 26 8 -179
N 17 1.2 4 48 3 69
N 18 1.2 8 179 4 -24
N 19 1.2 6 27 2 -8
N 20 1.2 8 179 2 24 | Rb Rb Rb Rb Na Na Mn Mn C C C C C C C C C C C C N N N N N N N N N N N N 7.33 7.87 10.76 90 90 90 | Rb Rb Rb Rb Na Na Mn Mn C C C C C C C C C C C C N N N N N N N N N N N N 0 21 o o o 0 26 o o - 0 14 o o - 0 29 o o o 0 17 o o o 0 9 o o o 0 8 o + o 0 20 o + o 0 30 o o o 0 18 o o o 0 25 o o o 0 13 o o o 0 24 o + o 0 12 o + o 0 31 o + o 0 19 o + o 1 24 o o o 1 12 o o o 1 31 o o o 1 19 o o o 1 30 o o o 1 18 o o o 1 25 o o o 1 13 o o o 1 8 + o o 1 28 + o - 1 16 + o - 1 27 + o o 1 20 + o o 1 15 + o o 1 21 + o o 1 9 + o o 2 29 o - o 2 17 o - o 2 26 o - o 2 14 o - o 2 27 o o o 2 15 o o o 2 28 o o o 2 16 o o o 2 22 o - o 2 10 o - o 2 31 o o o 2 19 o o o 2 11 o o o 2 24 o o + 2 12 o o + 2 23 o o o 3 11 - o o 3 23 - o o 3 25 - o o 3 22 - o o 3 13 - o o 3 30 - o + 3 18 - o + 3 10 - o o 3 27 o o o 3 15 o o o 3 28 o o o 3 16 o o o 3 29 o o o 3 17 o o o 3 26 o o o 3 14 o o o 4 25 - - o 4 22 - - o 4 31 - o o 4 29 o - o 4 20 o o o 4 27 o o o 5 28 o o - 5 26 o o - 5 21 o o o 5 23 o o - 5 24 o o o 5 30 o o o 6 10 - - - 6 18 - - o 6 12 - o o 6 14 o - - 6 16 o o - 6 8 o o o 7 15 o o o 7 9 o o o 7 17 o o o 7 19 o o o 7 11 o o o 7 13 o o o 8 20 o o o 9 21 o o o 10 22 o o o 11 23 o o o 12 24 o o o 13 25 o o o 14 26 o o o 15 27 o o o 16 28 o o o 17 29 o o o 18 30 o o o 19 31 o o o | 7.3 7.9 10.8
90 90 90
Rb
0.52 0.93 0.25
Rb
0.98 0.43 0.25
Rb
0.48 0.07 0.75
Rb
0.02 0.57 0.75
Na
0.00 0.00 0.50
Na
0.50 0.50 0.00
Mn
0.00 0.00 0.00
Mn
0.50 0.50 0.50
C
0.07 0.02 0.18
C
0.43 0.52 0.32
C
0.93 0.98 0.82
C
0.57 0.48 0.68
C
0.78 0.14 0.03
C
0.72 0.64 0.47
C
0.22 0.86 0.97
C
0.28 0.36 0.53
C
0.13 0.21 0.96
C
0.37 0.71 0.54
C
0.87 0.79 0.04
C
0.63 0.29 0.46
N
0.11 0.04 0.28
N
0.39 0.54 0.22
N
0.89 0.96 0.72
N
0.61 0.46 0.78
N
0.65 0.22 0.06
N
0.85 0.72 0.44
N
0.35 0.78 0.94
N
0.15 0.28 0.56
N
0.21 0.33 0.93
N
0.29 0.83 0.57
N
0.79 0.67 0.07
N
0.71 0.17 0.43 | mb-mp-gap-000210 | P2_1/c
Mn (2a) [C][Mn]([C])([C])([C])([C])[C]
Na (2d) [N][Na].[N].[N].[N].[N].[N]
C (4e) [C]#N
C (4e) [C]#N
C (4e) [C]#N
N (4e) [C]#N
N (4e) [C]#N
N (4e) [C]#N
Rb (4e) [C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[N][Rb].[C].[N] |
C6Cd2FeN6 | Cd Cd Fe C C C C C C N N N N N N | data_Cd2Fe(CN)6
_symmetry_space_group_name_H-M P-31m
_cell_length_a 6.38
_cell_length_b 6.38
_cell_length_c 6.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 162
_chemical_formula_structural Cd2Fe(CN)6
_chemical_formula_sum 'Cd2 Fe1 C6 N6'
_cell_volume 224.96
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 '-y, -x, -z'
8 'y, x, z'
9 '-x+y, y, -z'
10 'x-y, -y, z'
11 'x, x-y, -z'
12 '-x, -x+y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 2 0.33 0.67 0.5 1.0
Fe Fe1 1 0.0 0.0 0.0 1.0
C C2 6 0.0 0.23 0.18 1.0
N N3 6 0.0 0.37 0.3 1.0
| data_Cd2Fe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38
_cell_length_b 6.38
_cell_length_c 6.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2Fe(CN)6
_chemical_formula_sum 'Cd2 Fe1 C6 N6'
_cell_volume 224.96
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33 0.67 0.51 1.0
Cd Cd1 1 0.67 0.33 0.49 1.0
Fe Fe2 1 0.0 0.0 0.0 1.0
C C3 1 0.77 0.77 0.18 1.0
C C4 1 0.0 0.23 0.18 1.0
C C5 1 0.23 0.23 0.82 1.0
C C6 1 0.23 1.0 0.18 1.0
C C7 1 1.0 0.77 0.82 1.0
C C8 1 0.77 0.0 0.82 1.0
N N9 1 0.63 0.63 0.3 1.0
N N10 1 0.0 0.37 0.3 1.0
N N11 1 0.37 1.0 0.3 1.0
N N12 1 0.63 0.0 0.7 1.0
N N13 1 1.0 0.63 0.7 1.0
N N14 1 0.37 0.37 0.7 1.0
| Cd
Cd 1 3.7
Fe 2 4.9 1 68
C 2 3.2 1 56 3 85
C 3 1.9 1 23 4 -141
C 1 3.2 2 56 5 91
C 1 3.3 4 83 5 -84
C 2 3.3 6 83 4 82
C 2 3.3 6 83 8 84
N 4 1.2 2 36 1 -16
N 5 1.2 1 35 3 173
N 7 1.2 1 35 10 -74
N 9 1.2 2 35 6 65
N 8 1.2 2 35 13 74
N 6 1.2 1 36 2 16 | Cd Cd Fe C C C C C C N N N N N N 6.38 6.38 6.38 90 90 120 | Cd Cd Fe C C C C C C N N N N N N 0 10 o o o 0 13 - o o 0 11 o o o 0 9 o o o 0 14 o o o 0 12 o + o 1 11 o - o 1 9 o o o 1 14 o o o 1 12 o o o 1 10 + o o 1 13 o o o 2 3 - - o 2 8 - o - 2 4 o o o 2 7 - - - 2 6 o - o 2 5 o o - 3 9 o o o 4 10 o o o 5 14 o o o 6 11 o o o 7 13 o o o 8 12 o o o | 6.4 6.4 6.4
90 90 119
Cd
0.33 0.67 0.51
Cd
0.67 0.33 0.49
Fe
0.00 0.00 0.00
C
0.77 0.77 0.18
C
0.00 0.23 0.18
C
0.23 0.23 0.82
C
0.23 1.00 0.18
C
1.00 0.77 0.82
C
0.77 0.00 0.82
N
0.63 0.63 0.30
N
0.00 0.37 0.30
N
0.37 1.00 0.30
N
0.63 0.00 0.70
N
1.00 0.63 0.70
N
0.37 0.37 0.70 | mb-mp-gap-000215 | P-3
Fe (1a) [C][Fe]([C])([C])([C])([C])[C]
Cd (2d) [N][Cd]([N])([N])([N])([N])[N]
C (6g) [C]#N
N (6g) [C]#N |
BiCe | Ce Bi | data_CeBi
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.95
_cell_length_b 3.95
_cell_length_c 3.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural CeBi
_chemical_formula_sum 'Ce1 Bi1'
_cell_volume 61.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.5 0.5 0.5 1.0
Bi Bi1 1 0.0 0.0 0.0 1.0
| data_CeBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95
_cell_length_b 3.95
_cell_length_c 3.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBi
_chemical_formula_sum 'Ce1 Bi1'
_cell_volume 61.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.0 0.0 0.0 1.0
Bi Bi1 1 0.5 0.5 0.5 1.0
| Ce
Bi 1 3.4 | Ce Bi 3.95 3.95 3.95 90 90 90 | Ce Bi 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 o + o 0 0 + o o 0 0 o o + 1 1 o + o 1 1 + o o 1 1 o o + | 3.9 3.9 3.9
90 90 90
Ce
0.00 0.00 0.00
Bi
0.50 0.50 0.50 | mb-mp-gap-000221 | Pm-3m
Bi (1a) [Bi]12[Ce]3456[Ce]781[Bi]4[Ce]1496[Bi]5[Ce]523[Ce]237[Bi]9[Ce]6745[Bi]3[Ce]347[Ce]81([Bi]23)[Bi]64
Ce (1b) [Bi]12[Ce]3[Bi]4[Ce]2[Bi]2[Ce]1[Bi]3[Ce]1342[Bi]2[Ce]4[Bi]3[Ce]3[Bi]1[Ce]2[Bi]43 |
Fe8Ge8Si8 | Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Ge Ge Ge Ge Ge Ge Ge Ge | data_FeSiGe
_symmetry_space_group_name_H-M Cmce
_cell_length_a 10.15
_cell_length_b 7.96
_cell_length_c 8.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 64
_chemical_formula_structural FeSiGe
_chemical_formula_sum 'Fe16 Si16 Ge16'
_cell_volume 648.35
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x+1/2, y, -z+1/2'
8 'x+1/2, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x, -y+1/2, z+1/2'
12 'x, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x, y+1/2, -z+1/2'
16 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 8 0.0 0.19 0.81 1.0
Fe Fe1 8 0.22 0.0 0.0 1.0
Si Si2 16 0.13 0.46 0.77 1.0
Ge Ge3 16 0.13 0.23 0.55 1.0
| data_FeSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45
_cell_length_b 6.45
_cell_length_c 8.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 103.79
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSiGe
_chemical_formula_sum 'Fe8 Si8 Ge8'
_cell_volume 324.17
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.28 0.72 0.5 1.0
Fe Fe1 1 0.31 0.31 0.31 1.0
Fe Fe2 1 0.72 0.28 0.5 1.0
Fe Fe3 1 0.22 0.78 0.0 1.0
Fe Fe4 1 0.69 0.69 0.69 1.0
Fe Fe5 1 0.81 0.81 0.19 1.0
Fe Fe6 1 0.78 0.22 0.0 1.0
Fe Fe7 1 0.19 0.19 0.81 1.0
Si Si8 1 0.83 0.08 0.73 1.0
Si Si9 1 0.67 0.42 0.23 1.0
Si Si10 1 0.17 0.92 0.27 1.0
Si Si11 1 0.58 0.33 0.77 1.0
Si Si12 1 0.08 0.83 0.73 1.0
Si Si13 1 0.33 0.58 0.77 1.0
Si Si14 1 0.92 0.17 0.27 1.0
Si Si15 1 0.42 0.67 0.23 1.0
Ge Ge16 1 0.4 0.15 0.05 1.0
Ge Ge17 1 0.6 0.85 0.95 1.0
Ge Ge18 1 0.65 0.9 0.45 1.0
Ge Ge19 1 0.35 0.1 0.55 1.0
Ge Ge20 1 0.15 0.4 0.05 1.0
Ge Ge21 1 0.9 0.65 0.45 1.0
Ge Ge22 1 0.1 0.35 0.55 1.0
Ge Ge23 1 0.85 0.6 0.95 1.0
| Fe
Fe 1 3.1
Fe 2 3.1 1 92
Fe 1 4.1 2 69 3 131
Fe 3 3.1 1 44 2 -180
Fe 4 4.1 2 60 5 45
Fe 6 4.1 3 59 2 -78
Fe 5 4.1 2 59 1 90
Si 3 2.5 5 100 8 -73
Si 2 2.4 3 50 7 -32
Si 4 2.4 1 33 2 163
Si 5 2.4 3 50 8 32
Si 1 2.5 11 99 5 117
Si 5 2.4 1 50 8 -32
Si 7 2.4 3 33 10 149
Si 2 2.4 1 50 4 32
Ge 7 2.4 2 33 10 -163
Ge 5 2.5 14 64 12 -112
Ge 1 2.4 5 51 6 -33
Ge 3 2.4 2 51 8 33
Ge 4 2.4 2 33 16 163
Ge 3 2.4 5 51 6 33
Ge 1 2.4 2 51 8 -33
Ge 5 2.5 12 64 18 55 | Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Ge Ge Ge Ge Ge Ge Ge Ge 6.45 6.45 8.03 90 90 103 | Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Ge Ge Ge Ge Ge Ge Ge Ge 0 21 - o o 0 22 o o o 0 10 o o o 0 19 o + o 0 12 o o o 0 15 o o o 0 13 o o o 0 18 o o o 1 10 o - o 1 14 - o o 1 20 o o o 1 22 o o o 1 16 o o o 1 19 o o o 1 15 o o o 1 9 o o o 2 19 o o o 2 9 o o o 2 11 o o o 2 14 o o o 2 18 o - o 2 8 o o o 2 21 o o o 2 22 + o o 3 23 - o - 3 12 o o - 3 10 o o o 3 13 o o - 3 20 o o o 3 15 o o o 3 17 o o - 3 16 o + o 4 13 o o o 4 11 o o o 4 18 o o o 4 17 o o o 4 21 o o o 4 23 o o o 4 12 + o o 4 8 o + o 5 15 o o o 5 9 o o o 5 17 o o - 5 18 o o o 5 23 o o - 5 21 o o o 5 10 + o o 5 14 o + o 6 17 o - - 6 16 o o o 6 23 o o - 6 11 o o - 6 9 o o o 6 8 o o - 6 14 o o o 6 20 + o o 7 12 o - o 7 8 - o o 7 22 o o o 7 20 o o + 7 19 o o o 7 16 o o + 7 13 o o o 7 11 o o o 8 18 o - o 8 17 o - o 8 11 o o o 8 12 + - o 8 22 + o o 9 16 o o o 9 15 o o o 9 14 o o o 9 23 o o - 9 21 o o o 10 21 - o o 10 14 - + o 10 15 o o o 10 16 o + o 10 19 o + o 11 19 o o o 11 16 o o + 11 13 o o o 11 23 o o o 12 21 - o o 12 23 - o o 12 13 o o o 12 19 o + o 13 22 o o o 13 20 o o + 13 17 o o o 14 18 o - o 14 20 + o o 14 22 + o o 15 20 o o o 15 17 o o - 15 18 o o o 16 20 o o o 16 17 o - - 17 23 o o o 18 19 o + o 18 21 o o o 19 22 o o o 20 23 - o - 21 22 + o o | 6.4 6.4 8.0
90 90 103
Fe
0.28 0.72 0.50
Fe
0.31 0.31 0.31
Fe
0.72 0.28 0.50
Fe
0.22 0.78 0.00
Fe
0.69 0.69 0.69
Fe
0.81 0.81 0.19
Fe
0.78 0.22 0.00
Fe
0.19 0.19 0.81
Si
0.83 0.08 0.73
Si
0.67 0.42 0.23
Si
0.17 0.92 0.27
Si
0.58 0.33 0.77
Si
0.08 0.83 0.73
Si
0.33 0.58 0.77
Si
0.92 0.17 0.27
Si
0.42 0.67 0.23
Ge
0.40 0.15 0.05
Ge
0.60 0.85 0.95
Ge
0.65 0.90 0.45
Ge
0.35 0.10 0.55
Ge
0.15 0.40 0.05
Ge
0.90 0.65 0.45
Ge
0.10 0.35 0.55
Ge
0.85 0.60 0.95 | mb-mp-gap-000222 | Cmce
Fe (4d) [Fe]1[Si@]23[Si]4[Ge@@]56[Ge@@]71[Fe]1835[Ge@@]32[Ge@@]48[Si]6[Si@@]71[Fe]3
Fe (4f) [Fe]1[Ge@]23[Si]4[Ge@@]56[Si@@]71[Fe]1835[Ge@@]32[Si]4[Ge@@]68[Si@@]71[Fe]3
Si (8g) [Ge]1[Fe@@]23[Ge][Fe@@]45[Si]6783[Fe@@]1([Si]4)[Ge]7[Fe@@]58[Si]26
Ge (8g) [Si]1[Fe@@]23[Si][Fe@@]45[Ge@@]63[Fe@]1([Si][Fe@@]56[Ge]2)[Ge]4 |
F96Sb16Se80 | Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F | data_SbSe5F6
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 20.35
_cell_length_b 16.68
_cell_length_c 14.45
_cell_angle_alpha 90.0
_cell_angle_beta 109.85
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural SbSe5F6
_chemical_formula_sum 'Sb16 Se80 F96'
_cell_volume 4614.85
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 4 0.03 0.69 0.48 1.0
Sb Sb1 4 0.15 0.09 0.03 1.0
Sb Sb2 4 0.37 0.59 0.66 1.0
Sb Sb3 4 0.37 0.57 0.11 1.0
Se Se4 4 0.01 0.1 0.2 1.0
Se Se5 4 0.02 0.67 0.9 1.0
Se Se6 4 0.05 0.22 0.27 1.0
Se Se7 4 0.06 0.74 0.17 1.0
Se Se8 4 0.08 0.57 0.19 1.0
Se Se9 4 0.1 0.61 0.72 1.0
Se Se10 4 0.16 0.73 0.96 1.0
Se Se11 4 0.19 0.65 0.85 1.0
Se Se12 4 0.2 0.62 0.36 1.0
Se Se13 4 0.24 0.7 0.26 1.0
Se Se14 4 0.27 0.18 0.74 1.0
Se Se15 4 0.29 0.1 0.87 1.0
Se Se16 4 0.29 0.17 0.37 1.0
Se Se17 4 0.34 0.22 0.54 1.0
Se Se18 4 0.4 0.12 0.36 1.0
Se Se19 4 0.41 0.07 0.9 1.0
Se Se20 4 0.45 0.17 0.6 1.0
Se Se21 4 0.46 0.23 0.36 1.0
Se Se22 4 0.46 0.11 0.06 1.0
Se Se23 4 0.48 0.74 0.46 1.0
F F24 4 0.0 0.03 0.4 1.0
F F25 4 0.05 0.05 0.98 1.0
F F26 4 0.07 0.14 0.65 1.0
F F27 4 0.1 0.18 0.39 1.0
F F28 4 0.1 0.19 0.06 1.0
F F29 4 0.12 0.56 0.1 1.0
F F30 4 0.14 0.14 0.91 1.0
F F31 4 0.16 0.05 0.16 1.0
F F32 4 0.18 0.5 0.5 1.0
F F33 4 0.22 0.12 0.63 1.0
F F34 4 0.24 0.15 0.09 1.0
F F35 4 0.29 0.66 0.61 1.0
F F36 4 0.29 0.59 0.14 1.0
F F37 4 0.32 0.54 0.74 1.0
F F38 4 0.32 0.51 0.99 1.0
F F39 4 0.32 0.72 0.34 1.0
F F40 4 0.33 0.52 0.55 1.0
F F41 4 0.36 0.67 0.03 1.0
F F42 4 0.39 0.03 0.68 1.0
F F43 4 0.41 0.66 0.77 1.0
F F44 4 0.42 0.65 0.59 1.0
F F45 4 0.42 0.63 0.23 1.0
F F46 4 0.45 0.52 0.72 1.0
F F47 4 0.46 0.55 0.08 1.0
| data_SbSe5F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.45
_cell_length_b 16.68
_cell_length_c 20.35
_cell_angle_alpha 90.0
_cell_angle_beta 109.85
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbSe5F6
_chemical_formula_sum 'Sb16 Se80 F96'
_cell_volume 4614.85
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.48 0.31 0.03 1.0
Sb Sb1 1 0.61 0.07 0.37 1.0
Sb Sb2 1 0.52 0.69 0.97 1.0
Sb Sb3 1 0.11 0.43 0.37 1.0
Sb Sb4 1 0.89 0.57 0.63 1.0
Sb Sb5 1 0.39 0.93 0.63 1.0
Sb Sb6 1 0.66 0.41 0.37 1.0
Sb Sb7 1 0.98 0.19 0.03 1.0
Sb Sb8 1 0.53 0.59 0.15 1.0
Sb Sb9 1 0.03 0.91 0.15 1.0
Sb Sb10 1 0.97 0.09 0.85 1.0
Sb Sb11 1 0.34 0.59 0.63 1.0
Sb Sb12 1 0.02 0.81 0.97 1.0
Sb Sb13 1 0.47 0.41 0.85 1.0
Sb Sb14 1 0.84 0.91 0.63 1.0
Sb Sb15 1 0.16 0.09 0.37 1.0
Se Se16 1 0.46 0.23 0.16 1.0
Se Se17 1 0.74 0.82 0.27 1.0
Se Se18 1 0.72 0.39 0.1 1.0
Se Se19 1 0.86 0.62 0.4 1.0
Se Se20 1 0.37 0.83 0.29 1.0
Se Se21 1 0.86 0.73 0.46 1.0
Se Se22 1 0.46 0.26 0.48 1.0
Se Se23 1 0.1 0.67 0.98 1.0
Se Se24 1 0.83 0.74 0.94 1.0
Se Se25 1 0.54 0.77 0.84 1.0
Se Se26 1 0.87 0.9 0.29 1.0
Se Se27 1 0.26 0.3 0.24 1.0
Se Se28 1 0.87 0.67 0.29 1.0
Se Se29 1 0.77 0.72 0.05 1.0
Se Se30 1 0.96 0.27 0.16 1.0
Se Se31 1 0.13 0.1 0.71 1.0
Se Se32 1 0.96 0.24 0.48 1.0
Se Se33 1 0.22 0.11 0.1 1.0
Se Se34 1 0.85 0.35 0.19 1.0
Se Se35 1 0.19 0.43 0.08 1.0
Se Se36 1 0.94 0.11 0.54 1.0
Se Se37 1 0.24 0.8 0.76 1.0
Se Se38 1 0.56 0.61 0.46 1.0
Se Se39 1 0.27 0.78 0.05 1.0
Se Se40 1 0.15 0.65 0.81 1.0
Se Se41 1 0.86 0.12 0.2 1.0
Se Se42 1 0.64 0.12 0.6 1.0
Se Se43 1 0.6 0.43 0.59 1.0
Se Se44 1 0.46 0.22 0.66 1.0
Se Se45 1 0.14 0.27 0.54 1.0
Se Se46 1 0.24 0.68 0.27 1.0
Se Se47 1 0.6 0.83 0.98 1.0
Se Se48 1 0.3 0.4 0.99 1.0
Se Se49 1 0.9 0.93 0.41 1.0
Se Se50 1 0.04 0.76 0.52 1.0
Se Se51 1 0.14 0.88 0.8 1.0
Se Se52 1 0.06 0.89 0.46 1.0
Se Se53 1 0.35 0.15 0.19 1.0
Se Se54 1 0.9 0.33 0.02 1.0
Se Se55 1 0.1 0.07 0.59 1.0
Se Se56 1 0.23 0.28 0.95 1.0
Se Se57 1 0.4 0.17 0.02 1.0
Se Se58 1 0.69 0.07 0.08 1.0
Se Se59 1 0.76 0.2 0.24 1.0
Se Se60 1 0.4 0.17 0.55 1.0
Se Se61 1 0.67 0.24 0.06 1.0
Se Se62 1 0.44 0.39 0.54 1.0
Se Se63 1 0.13 0.33 0.71 1.0
Se Se64 1 0.73 0.22 0.95 1.0
Se Se65 1 0.9 0.33 0.55 1.0
Se Se66 1 0.4 0.57 0.41 1.0
Se Se67 1 0.76 0.32 0.73 1.0
Se Se68 1 0.37 0.6 0.29 1.0
Se Se69 1 0.14 0.38 0.6 1.0
Se Se70 1 0.36 0.88 0.4 1.0
Se Se71 1 0.74 0.7 0.76 1.0
Se Se72 1 0.26 0.18 0.73 1.0
Se Se73 1 0.04 0.73 0.84 1.0
Se Se74 1 0.63 0.17 0.71 1.0
Se Se75 1 0.04 0.72 0.34 1.0
Se Se76 1 0.2 0.9 0.01 1.0
Se Se77 1 0.64 0.62 0.8 1.0
Se Se78 1 0.81 0.57 0.92 1.0
Se Se79 1 0.7 0.6 0.01 1.0
Se Se80 1 0.78 0.89 0.9 1.0
Se Se81 1 0.64 0.23 0.54 1.0
Se Se82 1 0.17 0.26 0.06 1.0
Se Se83 1 0.6 0.83 0.45 1.0
Se Se84 1 0.8 0.1 0.99 1.0
Se Se85 1 0.54 0.74 0.52 1.0
Se Se86 1 0.54 0.78 0.34 1.0
Se Se87 1 0.65 0.85 0.81 1.0
Se Se88 1 0.96 0.28 0.66 1.0
Se Se89 1 0.63 0.4 0.71 1.0
Se Se90 1 0.33 0.76 0.94 1.0
Se Se91 1 0.36 0.77 0.46 1.0
Se Se92 1 0.28 0.61 0.9 1.0
Se Se93 1 0.1 0.67 0.45 1.0
Se Se94 1 0.31 0.93 0.92 1.0
Se Se95 1 0.36 0.38 0.2 1.0
F F96 1 0.91 0.85 0.58 1.0
F F97 1 0.09 0.14 0.86 1.0
F F98 1 0.23 0.66 0.59 1.0
F F99 1 0.26 0.54 0.68 1.0
F F100 1 0.94 0.19 0.9 1.0
F F101 1 0.35 0.14 0.93 1.0
F F102 1 1.0 1.0 0.82 1.0
F F103 1 0.89 0.84 0.71 1.0
F F104 1 0.66 0.72 0.68 1.0
F F105 1 0.5 0.5 0.82 1.0
F F106 1 0.45 0.52 0.67 1.0
F F107 1 0.97 0.67 0.64 1.0
F F108 1 0.5 0.5 0.18 1.0
F F109 1 0.18 0.53 0.39 1.0
F F110 1 0.64 0.09 0.29 1.0
F F111 1 0.73 0.13 0.42 1.0
F F112 1 0.58 0.05 0.46 1.0
F F113 1 0.4 0.94 0.88 1.0
F F114 1 0.51 0.99 0.68 1.0
F F115 1 0.86 0.59 0.71 1.0
F F116 1 0.13 0.62 0.22 1.0
F F117 1 0.36 0.91 0.71 1.0
F F118 1 0.22 0.02 0.45 1.0
F F119 1 0.39 0.82 0.1 1.0
F F120 1 0.41 0.65 0.58 1.0
F F121 1 0.6 0.06 0.12 1.0
F F122 1 0.84 0.05 0.84 1.0
F F123 1 0.1 0.44 0.12 1.0
F F124 1 0.09 0.85 0.24 1.0
F F125 1 0.05 0.02 0.33 1.0
F F126 1 0.08 0.45 0.46 1.0
F F127 1 0.41 0.64 0.14 1.0
F F128 1 0.06 0.81 0.1 1.0
F F129 1 0.1 0.47 1.0 1.0
F F130 1 0.65 0.86 0.07 1.0
F F131 1 0.44 0.31 0.9 1.0
F F132 1 0.89 0.68 0.1 1.0
F F133 1 0.74 0.46 0.32 1.0
F F134 1 0.82 0.47 0.61 1.0
F F135 1 0.6 0.03 1.0 1.0
F F136 1 0.84 0.22 0.32 1.0
F F137 1 0.87 0.38 0.78 1.0
F F138 1 0.72 0.48 0.45 1.0
F F139 1 0.85 0.36 0.93 1.0
F F140 1 0.91 0.86 0.14 1.0
F F141 1 0.52 0.45 0.95 1.0
F F142 1 0.41 0.35 0.76 1.0
F F143 1 0.09 0.15 0.42 1.0
F F144 1 0.63 0.88 0.22 1.0
F F145 1 0.98 0.95 0.05 1.0
F F146 1 0.77 0.63 0.58 1.0
F F147 1 0.55 0.48 0.33 1.0
F F148 1 0.99 0.49 0.32 1.0
F F149 1 0.56 0.69 0.1 1.0
F F150 1 0.73 0.84 0.59 1.0
F F151 1 0.34 0.28 0.32 1.0
F F152 1 0.37 0.12 0.78 1.0
F F153 1 0.42 0.95 0.54 1.0
F F154 1 0.53 0.17 0.36 1.0
F F155 1 0.59 0.36 0.86 1.0
F F156 1 0.77 0.34 0.41 1.0
F F157 1 0.28 0.52 0.55 1.0
F F158 1 0.14 0.41 0.29 1.0
F F159 1 0.03 0.33 0.36 1.0
F F160 1 0.61 0.34 0.29 1.0
F F161 1 0.23 0.37 0.42 1.0
F F162 1 0.66 0.55 0.16 1.0
F F163 1 0.34 0.45 0.84 1.0
F F164 1 0.24 0.04 0.32 1.0
F F165 1 0.02 0.05 0.95 1.0
F F166 1 0.91 0.15 0.76 1.0
F F167 1 0.32 0.03 0.61 1.0
F F168 1 0.16 0.78 0.68 1.0
F F169 1 0.59 0.65 0.24 1.0
F F170 1 0.95 0.98 0.67 1.0
F F171 1 0.47 0.83 0.64 1.0
F F172 1 0.27 0.87 0.58 1.0
F F173 1 0.11 0.16 0.29 1.0
F F174 1 0.39 0.66 0.71 1.0
F F175 1 0.9 0.56 0.88 1.0
F F176 1 0.76 0.96 0.68 1.0
F F177 1 0.27 0.16 0.41 1.0
F F178 1 0.9 0.53 0.0 1.0
F F179 1 0.68 0.97 0.39 1.0
F F180 1 0.15 0.64 0.07 1.0
F F181 1 0.01 0.51 0.68 1.0
F F182 1 0.92 0.55 0.54 1.0
F F183 1 0.16 0.95 0.16 1.0
F F184 1 0.48 0.55 0.05 1.0
F F185 1 0.11 0.32 0.9 1.0
F F186 1 0.61 0.18 0.9 1.0
F F187 1 0.59 0.35 0.42 1.0
F F188 1 0.4 0.97 0.0 1.0
F F189 1 0.0 0.0 0.18 1.0
F F190 1 0.78 0.98 0.55 1.0
F F191 1 0.49 0.01 0.32 1.0
| Sb
Sb 1 7.7
Sb 2 16.3 1 106
Sb 2 9.4 1 73 3 36
Sb 2 10.0 3 37 4 112
Sb 3 7.7 5 61 4 -64
Sb 2 5.7 5 31 1 -9
Sb 1 7.5 7 91 2 -82
Sb 1 5.2 7 51 4 84
Sb 9 8.9 4 60 6 -61
Sb 5 9.0 2 59 7 179
Sb 6 5.7 4 31 3 9
Sb 3 7.5 12 91 6 82
Sb 3 5.2 12 51 11 -36
Sb 5 5.7 6 42 12 -177
Sb 4 5.7 2 42 7 177
Se 1 2.9 2 19 7 -90
Se 9 4.8 15 34 7 -138
Se 1 3.5 9 64 17 -103
Se 18 4.2 7 34 5 37
Se 10 4.9 18 22 9 97
Se 20 2.3 18 67 5 -24
Se 2 4.7 16 50 7 37
Se 13 2.6 3 47 14 31
Se 3 4.9 15 35 5 74
Se 3 2.9 25 56 6 5
Se 18 2.3 22 87 20 -120
Se 17 3.9 4 10 16 50
Se 20 2.4 18 46 22 -138
Se 29 4.8 18 73 9 65
Se 8 2.9 19 42 1 -128
Se 14 7.0 16 41 23 -159
Se 7 5.0 2 64 5 49
Se 17 3.8 28 64 1 -95
Se 19 2.3 31 37 8 176
Se 28 3.8 17 81 1 6
Se 33 2.5 2 60 11 36
Se 26 4.1 6 61 12 -68
Se 7 4.5 22 51 5 78
Se 21 4.8 9 52 10 -22
Se 38 3.0 24 37 13 -134
Se 31 3.2 35 85 8 -92
Se 23 3.7 2 65 37 -46
Se 23 3.8 39 36 5 37
Se 43 3.6 23 60 44 72
Se 4 4.3 32 4 45 9
Se 21 3.1 10 70 40 -81
Se 3 2.6 26 58 25 64
Se 14 4.3 24 39 41 -148
Se 27 2.4 22 53 18 135
Se 38 4.9 12 62 6 79
Se 38 2.2 41 93 13 -18
Se 51 2.5 6 60 38 140
Se 34 2.3 17 37 28 -58
Se 8 2.6 31 58 19 32
Se 32 2.4 46 53 16 -18
Se 49 2.3 14 93 32 14
Se 1 2.6 17 58 34 -32
Se 42 3.0 58 35 17 165
Se 42 2.2 35 52 59 -82
Se 45 2.3 23 41 43 -84
Se 19 2.5 1 53 59 7
Se 44 2.3 23 40 45 -75
Se 46 3.6 32 57 57 -18
Se 14 4.8 11 25 45 136
Se 33 2.4 37 99 5 -9
Se 39 2.3 47 41 63 0
Se 44 3.7 43 52 45 90
Se 47 2.3 67 40 39 73
Se 46 2.3 64 39 12 -27
Se 21 2.4 47 101 6 -9
Se 25 3.4 26 63 5 8
Se 32 2.3 64 52 56 96
Se 41 2.4 24 47 13 -20
Se 43 2.4 45 42 68 49
Se 53 3.6 51 70 47 25
Se 40 2.3 10 59 21 -122
Se 72 2.2 26 54 25 96
Se 25 2.9 78 51 72 -121
Se 30 2.3 19 30 9 -92
Se 25 2.5 48 60 26 89
Se 43 2.3 23 41 44 -47
Se 34 2.5 36 13 28 135
Se 71 3.4 21 79 39 47
Se 65 2.3 11 59 75 122
Se 84 2.4 39 41 71 64
Se 84 2.3 21 40 39 59
Se 81 2.3 26 37 72 58
Se 66 2.3 37 68 33 -139
Se 68 2.3 44 40 63 -73
Se 3 2.8 38 39 41 -67
Se 71 2.3 86 41 67 47
Se 41 2.3 91 46 24 -78
Se 76 2.3 51 41 53 139
Se 91 2.9 52 51 38 121
Se 28 2.2 36 51 17 51
F 15 1.9 22 26 50 -74
F 57 3.2 32 35 73 -174
F 12 1.9 94 33 51 -6
F 12 1.9 99 90 70 -41
F 11 2.0 85 54 65 37
F 57 3.0 98 69 73 -58
F 15 4.0 81 51 97 -86
F 15 1.9 97 91 103 -57
F 72 1.8 86 4 78 -77
F 14 1.9 78 17 100 -20
F 12 1.9 100 92 106 35
F 5 1.9 97 32 104 -81
F 9 1.9 96 17 69 111
F 4 1.9 94 41 67 -15
F 2 1.9 60 25 17 63
F 2 1.9 111 89 37 20
F 2 1.9 112 90 43 -9
F 95 1.8 48 51 91 -120
F 6 1.9 88 51 114 95
F 5 1.9 108 90 72 -24
F 47 1.8 69 101 110 -61
F 6 1.9 115 91 38 8
F 16 1.9 61 58 56 -53
F 40 1.8 77 96 21 -56
F 12 1.9 107 89 99 -40
F 59 1.8 111 33 58 -37
F 11 1.9 101 89 85 36
F 36 1.8 83 93 28 -62
F 10 1.9 76 23 47 -58
F 16 1.9 119 89 56 -82
F 4 1.9 110 90 70 25
F 9 1.9 109 91 120 -7
F 10 2.0 125 91 77 49
F 49 3.2 24 39 57 -33
F 30 3.0 18 53 120 45
F 14 2.0 102 11 49 62
F 30 1.8 80 96 29 56
F 7 1.9 20 41 109 52
F 5 1.9 116 90 66 27
F 85 3.2 102 29 65 172
F 60 1.8 33 4 42 -77
F 68 1.8 90 101 135 61
F 7 1.9 134 90 135 19
F 65 3.0 138 33 101 96
F 133 3.1 30 77 27 -35
F 14 1.9 132 84 106 -1
F 14 1.9 132 91 106 178
F 16 1.9 126 89 119 -89
F 18 1.8 27 101 131 -56
F 141 2.7 133 112 30 -92
F 5 1.9 116 89 135 89
F 7 1.9 139 89 134 -92
F 29 3.4 35 37 20 65
F 9 2.0 128 89 131 -10
F 15 1.9 97 89 104 -90
F 28 1.8 23 4 96 77
F 73 1.8 32 101 102 56
F 6 1.9 115 90 71 -9
F 2 1.9 111 90 113 78
F 14 1.9 143 90 142 80
F 7 1.9 139 89 134 90
F 12 1.9 107 89 99 49
F 4 1.9 110 90 28 -24
F 4 1.9 159 90 127 -78
F 7 1.9 134 90 157 -90
F 4 1.9 159 89 127 14
F 9 1.9 150 89 109 92
F 14 1.9 143 90 132 -89
F 16 1.9 119 90 126 -92
F 98 2.7 57 109 102 101
F 11 1.9 123 90 101 -91
F 61 3.0 56 36 119 -86
F 38 1.8 99 39 51 7
F 9 1.9 163 90 128 -88
F 15 1.9 97 89 104 92
F 6 1.9 115 89 118 -90
F 6 1.9 118 89 154 14
F 16 1.9 165 90 144 133
F 12 1.9 100 90 99 90
F 79 1.8 116 33 25 -99
F 15 1.9 104 90 151 90
F 16 1.9 119 89 144 89
F 80 3.2 133 61 55 -28
F 84 3.0 50 36 145 -60
F 40 3.0 117 33 129 -96
F 64 3.4 41 37 70 -65
F 5 1.9 108 90 147 90
F 10 1.9 125 90 129 -89
F 9 1.9 150 84 109 1
F 57 1.8 98 69 49 24
F 65 1.8 156 69 85 -24
F 7 1.9 148 89 139 89
F 77 3.2 120 61 131 -13
F 126 2.9 174 76 165 -87
F 15 1.9 171 89 151 -49
F 2 1.9 155 89 113 90 | Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 14.45 16.68 20.35 90 109 90 | Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 131 o o - 0 57 o o o 0 16 o o o 0 48 o o - 0 61 o o o 0 141 o o - 1 191 o o o 1 112 o o o 1 154 o o o 1 179 o - o 1 110 o o o 1 111 o o o 2 184 o o + 2 90 o o o 2 79 o o + 2 47 o o o 2 25 o o o 2 149 o o + 3 159 o o o 3 148 - o o 3 126 o o o 3 158 o o o 3 161 o o o 3 109 o o o 4 134 o o o 4 146 o o o 4 115 o o o 4 182 o o o 4 181 + o o 4 107 o o o 5 172 o o o 5 117 o o o 5 167 o + o 5 171 o o o 5 153 o o o 5 114 o o o 6 160 o o o 6 187 o o o 6 147 o o o 6 156 o o o 6 133 o o o 6 138 o o o 7 84 o o - 7 100 o o - 7 54 o o o 7 30 o o o 7 165 + o - 7 82 + o o 8 184 o o o 8 108 o o o 8 127 o o o 8 162 o o o 8 149 o o o 8 169 o o o 9 140 - o o 9 145 - o o 9 189 o + o 9 128 o o o 9 124 o o o 9 183 o o o 10 122 o o o 10 166 o o o 10 100 o o o 10 102 o - o 10 165 + o o 10 97 + o o 11 157 o o o 11 99 o o o 11 98 o o o 11 106 o o o 11 120 o o o 11 174 o o o 12 24 - o o 12 145 - o + 12 73 o o o 12 23 o o o 12 128 o o + 12 76 o o + 13 142 o o o 13 131 o o o 13 163 o o o 13 155 o o o 13 105 o o o 13 141 o o o 14 150 o o o 14 190 o o o 14 176 o o o 14 96 o o o 14 103 o o o 14 170 o o o 15 125 o o o 15 173 o o o 15 143 o o o 15 164 o o o 15 118 o o o 15 177 o o o 16 57 o o o 16 53 o o o 17 144 o o o 17 26 o o o 18 61 o o o 18 34 o o o 19 21 o o o 19 28 o o o 20 70 o o o 20 86 o o o 21 50 + o o 22 60 o o o 22 62 o o o 22 81 o o o 23 180 o o + 23 73 o o o 24 78 o o o 24 29 o o + 24 80 o o o 25 87 o o o 25 47 o o o 26 49 o o o 27 151 o o o 27 95 o o o 28 75 + o o 29 132 o o o 29 79 o o o 30 54 o o o 30 34 o o o 31 55 o o o 31 72 o o o 32 36 o o o 32 65 o o o 32 45 + o o 33 82 o o o 33 53 o o o 35 129 o o - 35 123 o o o 35 48 o o - 35 82 o o o 36 55 + o o 37 168 o o o 37 51 o o o 38 66 o o o 38 85 o o o 39 119 o o o 39 76 o o o 39 90 o o - 40 73 o o o 40 92 o o o 41 59 o o o 42 74 o o o 42 81 o o o 43 62 o o o 43 89 o o o 44 60 o o o 44 74 o o o 45 69 o o o 46 116 o o o 46 68 o o o 47 130 o o + 48 56 o o o 49 52 + o o 50 93 o o o 50 52 o o o 54 139 o o - 56 185 o o o 56 82 o o + 57 101 o o - 58 135 o o - 58 121 o o o 58 61 o o o 58 84 o o - 59 136 o o o 61 64 o o - 63 88 - o o 63 69 o o o 64 186 o o o 64 84 o o o 65 88 o o o 66 68 o o o 67 137 o o o 67 89 o o o 70 91 o o o 71 104 o o o 71 77 o o o 72 152 o o o 75 93 o o o 76 94 o o - 78 175 o o o 78 178 o o + 78 79 o o + 80 87 o o o 83 86 o o o 83 85 o o o 85 91 o o o 90 92 o o o 90 94 o o o 94 113 o o o 94 188 o o + | 14.5 16.7 20.3
90 109 90
Sb
0.48 0.31 0.03
Sb
0.61 0.07 0.37
Sb
0.52 0.69 0.97
Sb
0.11 0.43 0.37
Sb
0.89 0.57 0.63
Sb
0.39 0.93 0.63
Sb
0.66 0.41 0.37
Sb
0.98 0.19 0.03
Sb
0.53 0.59 0.15
Sb
0.03 0.91 0.15
Sb
0.97 0.09 0.85
Sb
0.34 0.59 0.63
Sb
0.02 0.81 0.97
Sb
0.47 0.41 0.85
Sb
0.84 0.91 0.63
Sb
0.16 0.09 0.37
Se
0.46 0.23 0.16
Se
0.74 0.82 0.27
Se
0.72 0.39 0.10
Se
0.86 0.62 0.40
Se
0.37 0.83 0.29
Se
0.86 0.73 0.46
Se
0.46 0.26 0.48
Se
0.10 0.67 0.98
Se
0.83 0.74 0.94
Se
0.54 0.77 0.84
Se
0.87 0.90 0.29
Se
0.26 0.30 0.24
Se
0.87 0.67 0.29
Se
0.77 0.72 0.05
Se
0.96 0.27 0.16
Se
0.13 0.10 0.71
Se
0.96 0.24 0.48
Se
0.22 0.11 0.10
Se
0.85 0.35 0.19
Se
0.19 0.43 0.08
Se
0.94 0.11 0.54
Se
0.24 0.80 0.76
Se
0.56 0.61 0.46
Se
0.27 0.78 0.05
Se
0.15 0.65 0.81
Se
0.86 0.12 0.20
Se
0.64 0.12 0.60
Se
0.60 0.43 0.59
Se
0.46 0.22 0.66
Se
0.14 0.27 0.54
Se
0.24 0.68 0.27
Se
0.60 0.83 0.98
Se
0.30 0.40 0.99
Se
0.90 0.93 0.41
Se
0.04 0.76 0.52
Se
0.14 0.88 0.80
Se
0.06 0.89 0.46
Se
0.35 0.15 0.19
Se
0.90 0.33 0.02
Se
0.10 0.07 0.59
Se
0.23 0.28 0.95
Se
0.40 0.17 0.02
Se
0.69 0.07 0.08
Se
0.76 0.20 0.24
Se
0.40 0.17 0.55
Se
0.67 0.24 0.06
Se
0.44 0.39 0.54
Se
0.13 0.33 0.71
Se
0.73 0.22 0.95
Se
0.90 0.33 0.55
Se
0.40 0.57 0.41
Se
0.76 0.32 0.73
Se
0.37 0.60 0.29
Se
0.14 0.38 0.60
Se
0.36 0.88 0.40
Se
0.74 0.70 0.76
Se
0.26 0.18 0.73
Se
0.04 0.73 0.84
Se
0.63 0.17 0.71
Se
0.04 0.72 0.34
Se
0.20 0.90 0.01
Se
0.64 0.62 0.80
Se
0.81 0.57 0.92
Se
0.70 0.60 0.01
Se
0.78 0.89 0.90
Se
0.64 0.23 0.54
Se
0.17 0.26 0.06
Se
0.60 0.83 0.45
Se
0.80 0.10 0.99
Se
0.54 0.74 0.52
Se
0.54 0.78 0.34
Se
0.65 0.85 0.81
Se
0.96 0.28 0.66
Se
0.63 0.40 0.71
Se
0.33 0.76 0.94
Se
0.36 0.77 0.46
Se
0.28 0.61 0.90
Se
0.10 0.67 0.45
Se
0.31 0.93 0.92
Se
0.36 0.38 0.20
F
0.91 0.85 0.58
F
0.09 0.14 0.86
F
0.23 0.66 0.59
F
0.26 0.54 0.68
F
0.94 0.19 0.90
F
0.35 0.14 0.93
F
1.00 1.00 0.82
F
0.89 0.84 0.71
F
0.66 0.72 0.68
F
0.50 0.50 0.82
F
0.45 0.52 0.67
F
0.97 0.67 0.64
F
0.50 0.50 0.18
F
0.18 0.53 0.39
F
0.64 0.09 0.29
F
0.73 0.13 0.42
F
0.58 0.05 0.46
F
0.40 0.94 0.88
F
0.51 0.99 0.68
F
0.86 0.59 0.71
F
0.13 0.62 0.22
F
0.36 0.91 0.71
F
0.22 0.02 0.45
F
0.39 0.82 0.10
F
0.41 0.65 0.58
F
0.60 0.06 0.12
F
0.84 0.05 0.84
F
0.10 0.44 0.12
F
0.09 0.85 0.24
F
0.05 0.02 0.33
F
0.08 0.45 0.46
F
0.41 0.64 0.14
F
0.06 0.81 0.10
F
0.10 0.47 1.00
F
0.65 0.86 0.07
F
0.44 0.31 0.90
F
0.89 0.68 0.10
F
0.74 0.46 0.32
F
0.82 0.47 0.61
F
0.60 0.03 1.00
F
0.84 0.22 0.32
F
0.87 0.38 0.78
F
0.72 0.48 0.45
F
0.85 0.36 0.93
F
0.91 0.86 0.14
F
0.52 0.45 0.95
F
0.41 0.35 0.76
F
0.09 0.15 0.42
F
0.63 0.88 0.22
F
0.98 0.95 0.05
F
0.77 0.63 0.58
F
0.55 0.48 0.33
F
0.99 0.49 0.32
F
0.56 0.69 0.10
F
0.73 0.84 0.59
F
0.34 0.28 0.32
F
0.37 0.12 0.78
F
0.42 0.95 0.54
F
0.53 0.17 0.36
F
0.59 0.36 0.86
F
0.77 0.34 0.41
F
0.28 0.52 0.55
F
0.14 0.41 0.29
F
0.03 0.33 0.36
F
0.61 0.34 0.29
F
0.23 0.37 0.42
F
0.66 0.55 0.16
F
0.34 0.45 0.84
F
0.24 0.04 0.32
F
0.02 0.05 0.95
F
0.91 0.15 0.76
F
0.32 0.03 0.61
F
0.16 0.78 0.68
F
0.59 0.65 0.24
F
0.95 0.98 0.67
F
0.47 0.83 0.64
F
0.27 0.87 0.58
F
0.11 0.16 0.29
F
0.39 0.66 0.71
F
0.90 0.56 0.88
F
0.76 0.96 0.68
F
0.27 0.16 0.41
F
0.90 0.53 0.00
F
0.68 0.97 0.39
F
0.15 0.64 0.07
F
0.01 0.51 0.68
F
0.92 0.55 0.54
F
0.16 0.95 0.16
F
0.48 0.55 0.05
F
0.11 0.32 0.90
F
0.61 0.18 0.90
F
0.59 0.35 0.42
F
0.40 0.97 0.00
F
0.00 0.00 0.18
F
0.78 0.98 0.55
F
0.49 0.01 0.32 | mb-mp-gap-000224 | P2_1/c
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb]
F (4e) F[Sb](F)F.[F]
F (4e) F[Sb](F)F.[F]
F (4e) F[Sb](F)F.[F]
Sb (4e) F[Sb](F)F.[F].[F].[F]
Sb (4e) F[Sb](F)F.[F].[F].[F]
Sb (4e) F[Sb](F)F.[F].[F].[F]
F (4e) F[Sb](F)F.[F].[F].[Sb]
Se (4e) F[Se]
F (4e) F[Se]
F (4e) F[Se]
F (4e) F[Se]
F (4e) F[Se]
F (4e) F[Se]
F (4e) F[Se]
Se (4e) F[Se]F
Se (4e) F[Se][Se]
Se (4e) F[Se][Se]
Se (4e) F[Se][Se]
Se (4e) F[Se][Se][Se].[Sb]
Se (4e) [Se]=[Se].[F].[Se]
Sb (4e) [Se][Se][Sb]([Se][Se])[Se].[F].[F]
Se (4e) [Se][Se][Se]
Se (4e) [Se][Se][Se]
Se (4e) [Se][Se][Se]
Se (4e) [Se][Se][Se].[F]
Se (4e) [Se][Se][Se].[F]
Se (4e) [Se][Se][Se].[F]
Se (4e) [Se][Se][Se].[F].[F]
Se (4e) [Se][Se][Se].[F].[F]
Se (4e) [Se][Se][Se].[F].[F].[F].[F].[Se]
Se (4e) [Se][Se][Se].[Se]
Se (4e) [Se][Se][Se].[Se]
Se (4e) [Se][Se][Se].[Se].[Se].[Sb]
Se (4e) [Se][Se][Se][Sb].[F].[Se] |
C4H32N12Ni2O14S6 | Ni Ni H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C S S S S S S N N N N N N N N N N N N O O O O O O O O O O O O O O | data_NiH16C2S3N6O7
_symmetry_space_group_name_H-M P2_1/m
_cell_length_a 6.54
_cell_length_b 16.63
_cell_length_c 7.04
_cell_angle_alpha 90.0
_cell_angle_beta 100.71
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 11
_chemical_formula_structural NiH16C2S3N6O7
_chemical_formula_sum 'Ni2 H32 C4 S6 N12 O14'
_cell_volume 752.07
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z'
4 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 2 0.0 0.0 0.0 1.0
H H1 4 0.07 0.15 0.05 1.0
H H2 4 0.11 0.15 0.52 1.0
H H3 4 0.18 0.12 0.87 1.0
H H4 4 0.28 0.59 0.67 1.0
H H5 4 0.32 0.02 0.63 1.0
H H6 4 0.35 0.17 0.62 1.0
H H7 4 0.45 0.16 0.14 1.0
H H8 2 0.34 0.75 0.42 1.0
H H9 2 0.35 0.75 0.21 1.0
C C10 4 0.43 0.04 0.21 1.0
S S11 4 0.29 0.55 0.2 1.0
S S12 2 0.19 0.75 0.78 1.0
N N13 4 0.16 0.11 0.01 1.0
N N14 4 0.36 0.1 0.13 1.0
N N15 4 0.37 0.53 0.69 1.0
O O16 4 0.12 0.68 0.66 1.0
O O17 4 0.23 0.13 0.61 1.0
O O18 2 0.09 0.75 0.96 1.0
O O19 2 0.42 0.75 0.84 1.0
O O20 2 0.44 0.75 0.34 1.0
| data_NiH16C2S3N6O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04
_cell_length_b 16.63
_cell_length_c 6.54
_cell_angle_alpha 90.0
_cell_angle_beta 100.71
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiH16C2S3N6O7
_chemical_formula_sum 'Ni2 H32 C4 S6 N12 O14'
_cell_volume 752.07
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.0 0.5 0.0 1.0
Ni Ni1 1 0.0 0.0 0.0 1.0
H H2 1 0.05 0.65 0.07 1.0
H H3 1 0.95 0.15 0.93 1.0
H H4 1 0.95 0.35 0.93 1.0
H H5 1 0.05 0.85 0.07 1.0
H H6 1 0.87 0.62 0.18 1.0
H H7 1 0.13 0.12 0.82 1.0
H H8 1 0.13 0.38 0.82 1.0
H H9 1 0.87 0.88 0.18 1.0
H H10 1 0.14 0.66 0.45 1.0
H H11 1 0.86 0.16 0.55 1.0
H H12 1 0.86 0.34 0.55 1.0
H H13 1 0.14 0.84 0.45 1.0
H H14 1 0.33 0.59 0.72 1.0
H H15 1 0.67 0.09 0.28 1.0
H H16 1 0.67 0.41 0.28 1.0
H H17 1 0.33 0.91 0.72 1.0
H H18 1 0.37 0.48 0.68 1.0
H H19 1 0.63 0.98 0.32 1.0
H H20 1 0.63 0.52 0.32 1.0
H H21 1 0.37 0.02 0.68 1.0
H H22 1 0.21 0.25 0.35 1.0
H H23 1 0.79 0.75 0.65 1.0
H H24 1 0.42 0.25 0.34 1.0
H H25 1 0.58 0.75 0.66 1.0
H H26 1 0.48 0.35 0.89 1.0
H H27 1 0.52 0.85 0.11 1.0
H H28 1 0.52 0.65 0.11 1.0
H H29 1 0.48 0.15 0.89 1.0
H H30 1 0.38 0.33 0.65 1.0
H H31 1 0.62 0.83 0.35 1.0
H H32 1 0.62 0.67 0.35 1.0
H H33 1 0.38 0.17 0.65 1.0
C C34 1 0.21 0.54 0.43 1.0
C C35 1 0.79 0.04 0.57 1.0
C C36 1 0.79 0.46 0.57 1.0
C C37 1 0.21 0.96 0.43 1.0
S S38 1 0.2 0.45 0.29 1.0
S S39 1 0.8 0.95 0.71 1.0
S S40 1 0.8 0.55 0.71 1.0
S S41 1 0.2 0.05 0.29 1.0
S S42 1 0.78 0.25 0.19 1.0
S S43 1 0.22 0.75 0.81 1.0
N N44 1 0.01 0.61 0.16 1.0
N N45 1 0.99 0.11 0.84 1.0
N N46 1 0.99 0.39 0.84 1.0
N N47 1 0.01 0.89 0.16 1.0
N N48 1 0.13 0.6 0.36 1.0
N N49 1 0.87 0.1 0.64 1.0
N N50 1 0.87 0.4 0.64 1.0
N N51 1 0.13 0.9 0.36 1.0
N N52 1 0.31 0.53 0.63 1.0
N N53 1 0.69 0.03 0.37 1.0
N N54 1 0.69 0.47 0.37 1.0
N N55 1 0.31 0.97 0.63 1.0
O O56 1 0.96 0.25 0.09 1.0
O O57 1 0.04 0.75 0.91 1.0
O O58 1 0.84 0.25 0.42 1.0
O O59 1 0.16 0.75 0.58 1.0
O O60 1 0.66 0.32 0.12 1.0
O O61 1 0.34 0.82 0.88 1.0
O O62 1 0.34 0.68 0.88 1.0
O O63 1 0.66 0.18 0.12 1.0
O O64 1 0.34 0.25 0.44 1.0
O O65 1 0.66 0.75 0.56 1.0
O O66 1 0.39 0.37 0.77 1.0
O O67 1 0.61 0.87 0.23 1.0
O O68 1 0.61 0.63 0.23 1.0
O O69 1 0.39 0.13 0.77 1.0
| Ni
Ni 1 8.3
H 1 2.6 2 168
H 2 8.5 1 73 3 -16
H 4 3.2 1 55 3 -4
H 3 3.2 1 168 5 165
H 3 5.7 1 91 5 40
H 2 5.6 4 41 5 -78
H 8 4.4 1 40 5 63
H 7 4.4 6 56 3 180
H 3 2.4 1 102 6 157
H 4 2.4 5 89 8 78
H 5 2.4 12 52 4 180
H 6 2.4 11 52 3 -180
H 11 2.3 9 42 3 -137
H 12 2.3 4 140 13 -143
H 13 2.3 7 42 5 137
H 14 2.3 6 140 11 143
H 15 1.8 9 39 11 -107
H 10 2.6 18 35 14 102
H 17 1.8 7 39 19 17
H 8 2.6 16 35 12 -102
H 8 3.8 9 55 16 -32
H 7 3.8 10 55 15 -32
H 23 1.6 16 39 17 -7
H 24 1.6 15 39 18 -7
H 9 2.5 19 62 5 -1
H 10 2.5 20 62 6 -1
H 7 2.5 21 62 28 -21
H 8 2.5 22 62 27 -21
H 27 1.6 9 66 23 15
H 28 1.6 10 66 24 15
H 29 1.6 7 66 24 -15
H 30 1.6 8 66 23 -15
C 19 2.0 15 66 11 2
C 16 2.1 12 56 4 -27
C 21 2.0 17 66 13 -2
C 18 2.1 14 56 6 27
S 35 1.7 1 49 19 4
S 20 2.7 32 75 24 -8
S 37 1.7 21 92 33 13
S 2 2.3 22 19 34 15
S 12 2.8 13 56 25 61
S 11 2.8 14 56 26 61
N 3 1.0 1 48 11 -29
N 4 1.0 12 60 36 44
N 5 1.0 13 60 37 -44
N 6 1.0 14 60 38 -44
N 11 1.0 35 34 45 -6
N 12 1.0 36 34 46 -6
N 13 1.0 37 34 47 6
N 14 1.0 38 34 48 6
N 19 1.0 15 30 35 -2
N 16 1.0 36 33 50 178
N 21 1.0 17 30 37 2
N 18 1.0 38 33 52 -178
O 43 1.5 12 109 13 103
O 44 1.5 14 109 11 -103
O 43 1.5 12 34 13 6
O 44 1.5 11 34 14 6
O 43 1.5 17 31 59 161
O 44 1.5 18 31 60 161
O 44 1.5 15 31 60 -161
O 43 1.5 16 31 59 -161
O 25 1.0 23 38 34 -34
O 26 1.0 24 38 32 34
O 31 1.0 27 37 9 38
O 32 1.0 28 37 10 38
O 33 1.0 29 37 7 -38
O 34 1.0 30 37 8 -38 | Ni Ni H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C S S S S S S N N N N N N N N N N N N O O O O O O O O O O O O O O 7.04 16.63 6.54 90 100 90 | Ni Ni H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C S S S S S S N N N N N N N N N N N N O O O O O O O O O O O O O O 0 46 - o - 0 40 - o - 0 6 - o o 0 8 o o - 0 38 o o o 0 44 o o o 1 39 - - - 1 9 - - o 1 45 - o - 1 47 o - o 1 7 o o - 1 41 o o o 2 44 o o o 3 45 o o o 4 46 o o o 5 47 o o o 6 44 + o o 7 45 - o o 8 46 - o o 9 47 + o o 10 48 o o o 10 59 o o o 11 49 o o o 11 58 o o o 12 50 o o o 12 58 o o o 13 51 o o o 13 59 o o o 14 52 o o o 14 62 o o o 15 53 o o o 15 63 o o o 16 54 o o o 16 60 o o o 17 55 o o o 17 61 o o o 18 52 o o o 19 53 o + o 20 54 o o o 21 55 o - o 22 64 o o o 23 65 o o o 24 64 o o o 25 65 o o o 26 66 o o o 26 60 o o + 27 67 o o o 27 61 o o - 28 68 o o o 28 62 o o - 29 69 o o o 29 63 o o + 30 66 o o o 31 67 o o o 32 68 o o o 33 69 o o o 34 48 o o o 34 52 o o o 34 38 o o o 35 53 o o o 35 49 o o o 35 39 o - o 36 54 o o o 36 50 o o o 36 40 o o o 37 51 o o o 37 55 o o o 37 41 o + o 42 63 o o o 42 60 o o o 42 56 o o o 42 58 o o o 43 59 o o o 43 57 o o o 43 62 o o o 43 61 o o o | 7.0 16.6 6.5
90 100 90
Ni
0.00 0.50 0.00
Ni
0.00 0.00 0.00
H
0.05 0.65 0.07
H
0.95 0.15 0.93
H
0.95 0.35 0.93
H
0.05 0.85 0.07
H
0.87 0.62 0.18
H
0.13 0.12 0.82
H
0.13 0.38 0.82
H
0.87 0.88 0.18
H
0.14 0.66 0.45
H
0.86 0.16 0.55
H
0.86 0.34 0.55
H
0.14 0.84 0.45
H
0.33 0.59 0.72
H
0.67 0.09 0.28
H
0.67 0.41 0.28
H
0.33 0.91 0.72
H
0.37 0.48 0.68
H
0.63 0.98 0.32
H
0.63 0.52 0.32
H
0.37 0.02 0.68
H
0.21 0.25 0.35
H
0.79 0.75 0.65
H
0.42 0.25 0.34
H
0.58 0.75 0.66
H
0.48 0.35 0.89
H
0.52 0.85 0.11
H
0.52 0.65 0.11
H
0.48 0.15 0.89
H
0.38 0.33 0.65
H
0.62 0.83 0.35
H
0.62 0.67 0.35
H
0.38 0.17 0.65
C
0.21 0.54 0.43
C
0.79 0.04 0.57
C
0.79 0.46 0.57
C
0.21 0.96 0.43
S
0.20 0.45 0.29
S
0.80 0.95 0.71
S
0.80 0.55 0.71
S
0.20 0.05 0.29
S
0.78 0.25 0.19
S
0.22 0.75 0.81
N
0.01 0.61 0.16
N
0.99 0.11 0.84
N
0.99 0.39 0.84
N
0.01 0.89 0.16
N
0.13 0.60 0.36
N
0.87 0.10 0.64
N
0.87 0.40 0.64
N
0.13 0.90 0.36
N
0.31 0.53 0.63
N
0.69 0.03 0.37
N
0.69 0.47 0.37
N
0.31 0.97 0.63
O
0.96 0.25 0.09
O
0.04 0.75 0.91
O
0.84 0.25 0.42
O
0.16 0.75 0.58
O
0.66 0.32 0.12
O
0.34 0.82 0.88
O
0.34 0.68 0.88
O
0.66 0.18 0.12
O
0.34 0.25 0.44
O
0.66 0.75 0.56
O
0.39 0.37 0.77
O
0.61 0.87 0.23
O
0.61 0.63 0.23
O
0.39 0.13 0.77 | mb-mp-gap-000231 | P2_1/m
Ni (2a) [N][Ni]([S])([S])[N]
O (2e) O
O (2e) [H].[H].O=S
O (2e) [H].[H].O=S
H (2e) [OH]
H (2e) [OH]
S (2e) [O]S(=O)(=O)[O]
O (4f) O
N (4f) [C]N
N (4f) [C]N[N]
S (4f) [C]S[Ni]
O (4f) [H].[H].O=S
H (4f) [NH]
H (4f) [NH]
H (4f) [NH]
H (4f) [NH]
H (4f) [NH]
C (4f) [N]C(=S)[N]
N (4f) [N]N
H (4f) [OH]
H (4f) [OH] |
Co4O16V4 | V V V V Co Co Co Co O O O O O O O O O O O O O O O O | data_VCoO4
_symmetry_space_group_name_H-M Pnma
_cell_length_a 10.45
_cell_length_b 5.56
_cell_length_c 4.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural VCoO4
_chemical_formula_sum 'V4 Co4 O16'
_cell_volume 268.82
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 4 0.09 0.75 0.91 1.0
Co Co1 4 0.24 0.25 0.98 1.0
O O2 8 0.18 0.51 0.75 1.0
O O3 4 0.07 0.25 0.16 1.0
O O4 4 0.11 0.75 0.28 1.0
| data_VCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56
_cell_length_b 10.45
_cell_length_c 4.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCoO4
_chemical_formula_sum 'V4 Co4 O16'
_cell_volume 268.82
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.25 0.09 0.41 1.0
V V1 1 0.25 0.59 0.09 1.0
V V2 1 0.75 0.41 0.91 1.0
V V3 1 0.75 0.91 0.59 1.0
Co Co4 1 0.25 0.26 0.98 1.0
Co Co5 1 0.25 0.76 0.52 1.0
Co Co6 1 0.75 0.24 0.48 1.0
Co Co7 1 0.75 0.74 0.02 1.0
O O8 1 0.01 0.18 0.25 1.0
O O9 1 0.01 0.68 0.25 1.0
O O10 1 0.25 0.43 0.16 1.0
O O11 1 0.25 0.11 0.78 1.0
O O12 1 0.25 0.61 0.72 1.0
O O13 1 0.25 0.93 0.34 1.0
O O14 1 0.49 0.18 0.25 1.0
O O15 1 0.49 0.68 0.25 1.0
O O16 1 0.51 0.82 0.75 1.0
O O17 1 0.51 0.32 0.75 1.0
O O18 1 0.75 0.57 0.84 1.0
O O19 1 0.75 0.07 0.66 1.0
O O20 1 0.75 0.39 0.28 1.0
O O21 1 0.75 0.89 0.22 1.0
O O22 1 0.99 0.32 0.75 1.0
O O23 1 0.99 0.82 0.75 1.0
| V
V 1 5.4
V 1 5.0 2 58
V 2 5.0 3 66 1 180
Co 1 3.2 3 39 2 -100
Co 2 2.7 4 36 3 92
Co 3 2.7 1 36 5 169
Co 4 3.2 2 39 6 -169
O 1 1.8 5 93 7 -116
O 2 1.8 6 48 8 -146
O 2 1.7 9 17 10 142
O 1 1.7 5 28 9 -133
O 6 1.9 10 86 2 -76
O 6 1.9 10 97 4 56
O 1 1.8 7 32 9 54
O 2 1.8 8 32 6 -27
O 4 1.8 6 32 14 132
O 3 1.8 5 32 7 27
O 3 1.7 13 52 17 -8
O 7 1.9 15 87 12 53
O 7 1.9 18 86 15 90
O 4 1.7 8 28 16 -128
O 3 1.8 7 48 21 -98
O 4 1.8 17 95 22 -115 | V V V V Co Co Co Co O O O O O O O O O O O O O O O O 5.56 10.45 4.63 90 90 90 | V V V V Co Co Co Co O O O O O O O O O O O O O O O O 0 8 o o o 0 11 o o o 0 13 o - o 0 14 o o o 1 12 o o - 1 9 o o o 1 10 o o o 1 15 o o o 2 17 o o o 2 18 o o o 2 22 o o o 2 20 o o + 3 16 o o o 3 19 o + o 3 21 o o o 3 23 o o o 4 8 o o + 4 22 - o o 4 11 o o o 4 14 o o + 4 17 o o o 4 10 o o + 5 9 o o o 5 23 - o o 5 15 o o o 5 12 o o o 5 13 o o o 5 16 o o o 6 14 o o o 6 19 o o o 6 20 o o o 6 17 o o o 6 8 + o o 6 22 o o o 7 15 o o o 7 16 o o - 7 18 o o - 7 9 + o o 7 23 o o - 7 21 o o o | 5.6 10.4 4.6
89 90 90
V
0.25 0.09 0.41
V
0.25 0.59 0.09
V
0.75 0.41 0.91
V
0.75 0.91 0.59
Co
0.25 0.26 0.98
Co
0.25 0.76 0.52
Co
0.75 0.24 0.48
Co
0.75 0.74 0.02
O
0.01 0.18 0.25
O
0.01 0.68 0.25
O
0.25 0.43 0.16
O
0.25 0.11 0.78
O
0.25 0.61 0.72
O
0.25 0.93 0.34
O
0.49 0.18 0.25
O
0.49 0.68 0.25
O
0.51 0.82 0.75
O
0.51 0.32 0.75
O
0.75 0.57 0.84
O
0.75 0.07 0.66
O
0.75 0.39 0.28
O
0.75 0.89 0.22
O
0.99 0.32 0.75
O
0.99 0.82 0.75 | mb-mp-gap-000236 | Pnma
Co (4c) [O][Co]([O])([O])([O])([O])[O]
V (4c) [O][V]([O])([O])[O]
O (4c) [V]O[Co]
O (4c) [V]O[Co]
O (8d) [Co][V]O[Co] |
Mn2Sn2 | Mn Mn Sn Sn | data_MnSn
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.07
_cell_length_b 4.07
_cell_length_c 5.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural MnSn
_chemical_formula_sum 'Mn2 Sn2'
_cell_volume 79.58
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 2 0.0 0.0 0.0 1.0
Sn Sn1 2 0.33 0.67 0.25 1.0
| data_MnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07
_cell_length_b 4.07
_cell_length_c 5.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSn
_chemical_formula_sum 'Mn2 Sn2'
_cell_volume 79.58
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.0 0.0 0.5 1.0
Mn Mn1 1 0.0 0.0 0.0 1.0
Sn Sn2 1 0.33 0.67 0.25 1.0
Sn Sn3 1 0.67 0.33 0.75 1.0
| Mn
Mn 1 2.8
Sn 1 2.7 2 59
Sn 1 2.7 3 84 2 131 | Mn Mn Sn Sn 4.07 4.07 5.55 90 90 120 | Mn Mn Sn Sn 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o o 0 1 o o + 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - | 4.1 4.1 5.6
90 90 119
Mn
0.00 0.00 0.50
Mn
0.00 0.00 0.00
Sn
0.33 0.67 0.25
Sn
0.67 0.33 0.75 | mb-mp-gap-000248 | P6_3/mmc
Mn (2a) [Sn]1[Mn]23[Mn]4561([Sn]2)([Sn]3)[Sn][Mn]6([Sn]4)[Sn]5
Sn (2c) [Mn]1[Mn][Sn]21[Mn][Mn]2.[Mn][Mn] |
Al10Cu6O24 | Al Al Al Al Al Al Al Al Al Al Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O | data_Al5(CuO4)3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 10.05
_cell_length_b 5.77
_cell_length_c 14.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.35
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Al5(CuO4)3
_chemical_formula_sum 'Al20 Cu12 O48'
_cell_volume 821.0
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 8 0.08 0.25 0.16 1.0
Al Al1 4 0.16 0.0 0.33 1.0
Al Al2 4 0.17 0.5 0.84 1.0
Al Al3 4 0.25 0.25 0.5 1.0
Cu Cu4 4 0.0 0.5 0.38 1.0
Cu Cu5 4 0.16 0.0 0.71 1.0
Cu Cu6 4 0.17 0.0 0.96 1.0
O O7 8 0.08 0.26 0.9 1.0
O O8 8 0.1 0.24 0.41 1.0
O O9 8 0.24 0.22 0.25 1.0
O O10 4 0.0 0.5 0.24 1.0
O O11 4 0.02 0.0 0.25 1.0
O O12 4 0.16 0.5 0.1 1.0
O O13 4 0.17 0.0 0.1 1.0
O O14 4 0.18 0.0 0.57 1.0
O O15 4 0.18 0.5 0.58 1.0
| data_Al5(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.32
_cell_length_b 5.79
_cell_length_c 5.77
_cell_angle_alpha 60.16
_cell_angle_beta 60.04
_cell_angle_gamma 60.27
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5(CuO4)3
_chemical_formula_sum 'Al10 Cu6 O24'
_cell_volume 410.5
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.16 0.0 0.5 1.0
Al Al1 1 0.84 1.0 0.5 1.0
Al Al2 1 0.33 0.49 0.5 1.0
Al Al3 1 0.67 0.51 0.5 1.0
Al Al4 1 0.16 0.5 0.0 1.0
Al Al5 1 0.5 0.5 0.0 1.0
Al Al6 1 0.84 0.5 1.0 1.0
Al Al7 1 0.16 0.5 0.5 1.0
Al Al8 1 0.5 0.5 0.5 1.0
Al Al9 1 0.84 0.5 0.5 1.0
Cu Cu10 1 0.04 0.12 0.12 1.0
Cu Cu11 1 0.38 0.12 0.12 1.0
Cu Cu12 1 0.71 0.12 0.13 1.0
Cu Cu13 1 0.29 0.88 0.87 1.0
Cu Cu14 1 0.62 0.88 0.88 1.0
Cu Cu15 1 0.96 0.88 0.88 1.0
O O16 1 0.25 0.74 0.73 1.0
O O17 1 0.59 0.71 0.76 1.0
O O18 1 0.9 0.76 0.76 1.0
O O19 1 0.1 0.24 0.72 1.0
O O20 1 0.41 0.29 0.72 1.0
O O21 1 0.75 0.26 0.71 1.0
O O22 1 0.1 0.72 0.24 1.0
O O23 1 0.42 0.71 0.26 1.0
O O24 1 0.75 0.71 0.27 1.0
O O25 1 0.24 0.26 0.26 1.0
O O26 1 0.57 0.29 0.24 1.0
O O27 1 0.9 0.26 0.26 1.0
O O28 1 0.25 0.29 0.73 1.0
O O29 1 0.58 0.29 0.74 1.0
O O30 1 0.9 0.28 0.76 1.0
O O31 1 0.1 0.74 0.74 1.0
O O32 1 0.43 0.71 0.76 1.0
O O33 1 0.76 0.74 0.74 1.0
O O34 1 0.1 0.24 0.24 1.0
O O35 1 0.41 0.29 0.24 1.0
O O36 1 0.75 0.26 0.27 1.0
O O37 1 0.25 0.74 0.29 1.0
O O38 1 0.59 0.71 0.28 1.0
O O39 1 0.9 0.76 0.28 1.0
| Al
Al 1 15.3
Al 1 5.0 2 11
Al 2 5.0 3 16 1 0
Al 1 2.9 3 73 4 -122
Al 3 2.9 4 60 5 2
Al 2 2.9 4 73 6 -178
Al 5 2.9 1 60 3 -30
Al 6 2.9 3 60 4 0
Al 7 2.9 2 60 4 30
Cu 1 3.4 5 65 8 146
Cu 6 3.3 3 65 1 -7
Cu 6 3.4 9 65 4 37
Cu 9 3.4 3 66 4 -90
Cu 4 3.4 2 44 7 72
Cu 2 3.4 7 65 10 -146
O 3 1.9 14 31 8 0
O 15 1.9 4 27 9 9
O 2 1.9 7 40 16 16
O 1 1.9 8 40 5 -129
O 3 1.9 9 41 17 -88
O 4 1.9 10 42 18 -91
O 5 1.9 8 40 20 100
O 6 1.9 9 42 3 51
O 4 1.9 10 42 22 -169
O 1 2.0 5 42 8 -51
O 13 1.9 6 27 9 25
O 10 1.9 22 83 25 -84
O 3 1.9 8 42 17 86
O 9 1.9 4 42 18 -81
O 7 1.9 10 40 22 87
O 8 1.9 17 50 29 121
O 14 1.9 9 27 30 34
O 2 2.0 7 42 10 51
O 1 1.9 5 40 11 -16
O 12 1.9 3 27 6 24
O 4 1.9 13 31 22 43
O 3 1.9 8 42 17 -83
O 4 1.9 9 41 30 -179
O 2 1.9 10 40 34 -179 | Al Al Al Al Al Al Al Al Al Al Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O 17.32 5.79 5.77 60 60 60 | Al Al Al Al Al Al Al Al Al Al Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O 0 31 o - o 0 34 o o o 0 19 o o o 0 37 o - o 0 16 o - o 0 25 o o o 1 33 o o o 1 36 o + o 1 21 o + o 1 39 o o o 1 18 o o o 1 27 o + o 2 28 o o o 2 37 o o o 2 16 o o o 2 35 o o o 2 20 o o o 2 23 o o o 3 29 o o o 3 38 o o o 3 17 o o o 3 36 o o o 3 21 o o o 3 24 o o o 4 34 o o o 4 31 o o - 4 22 o o o 4 28 o o - 4 25 o o o 4 16 o o - 5 35 o o o 5 32 o o - 5 23 o o o 5 29 o o - 5 26 o o o 5 17 o o - 6 36 o o + 6 33 o o o 6 24 o o + 6 30 o o o 6 27 o o + 6 18 o o o 7 19 o o o 7 22 o o o 7 31 o o o 7 25 o o o 7 28 o o o 7 37 o o o 8 20 o o o 8 23 o o o 8 32 o o o 8 26 o o o 8 29 o o o 8 38 o o o 9 21 o o o 9 24 o o o 9 33 o o o 9 27 o o o 9 30 o o o 9 39 o o o 10 27 - o o 10 22 o - o 10 19 o o - 10 34 o o o 11 23 o - o 11 25 o o o 11 20 o o - 11 35 o o o 12 26 o o o 12 24 o - o 12 21 o o - 12 36 o o o 13 16 o o o 13 37 o o + 13 28 o + o 13 32 o o o 14 17 o o o 14 38 o o + 14 33 o o o 14 29 o + o 15 18 o o o 15 39 o o + 15 30 o + o 15 31 + o o | 17.3 5.8 5.8
60 60 60
Al
0.16 0.00 0.50
Al
0.84 1.00 0.50
Al
0.33 0.49 0.50
Al
0.67 0.51 0.50
Al
0.16 0.50 0.00
Al
0.50 0.50 0.00
Al
0.84 0.50 1.00
Al
0.16 0.50 0.50
Al
0.50 0.50 0.50
Al
0.84 0.50 0.50
Cu
0.04 0.12 0.12
Cu
0.38 0.12 0.12
Cu
0.71 0.12 0.13
Cu
0.29 0.88 0.87
Cu
0.62 0.88 0.88
Cu
0.96 0.88 0.88
O
0.25 0.74 0.73
O
0.59 0.71 0.76
O
0.90 0.76 0.76
O
0.10 0.24 0.72
O
0.41 0.29 0.72
O
0.75 0.26 0.71
O
0.10 0.72 0.24
O
0.42 0.71 0.26
O
0.75 0.71 0.27
O
0.24 0.26 0.26
O
0.57 0.29 0.24
O
0.90 0.26 0.26
O
0.25 0.29 0.73
O
0.58 0.29 0.74
O
0.90 0.28 0.76
O
0.10 0.74 0.74
O
0.43 0.71 0.76
O
0.76 0.74 0.74
O
0.10 0.24 0.24
O
0.41 0.29 0.24
O
0.75 0.26 0.27
O
0.25 0.74 0.29
O
0.59 0.71 0.28
O
0.90 0.76 0.28 | mb-mp-gap-000249 | C2/m
Al (2f) [O][Al]([O])([O])([O])([O])[O]
O (2i) [Al]O[Al].[Al].[Cu]
O (2i) [Al]O[Al].[Al].[Cu]
O (2i) [Al]O[Al].[Al].[Cu]
O (2i) [Al]O[Al].[Al].[Cu]
O (2i) [Al]O[Al].[Cu]
O (2i) [Al]O[Cu].[Al]
Al (2i) [O][Al]([O])([O])([O])([O])[O]
Al (2i) [O][Al]([O])([O])([O])([O])[O]
Cu (2i) [O][Cu]([O])([O])[O]
Cu (2i) [O][Cu]([O])([O])[O]
Cu (2i) [O][Cu]([O])([O])[O]
O (4j) [Al]O[Al].[Al].[Cu]
O (4j) [Al]O[Al].[Cu]
O (4j) [Al]O[Cu].[Al]
Al (4j) [O][Al]([O])([O])([O])([O])[O] |
Mg2O8Ti4 | Mg Mg Ti Ti Ti Ti O O O O O O O O | data_MgTi2O4
_symmetry_space_group_name_H-M C2/m
_cell_length_a 14.99
_cell_length_b 2.91
_cell_length_c 9.63
_cell_angle_alpha 90.0
_cell_angle_beta 129.63
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural MgTi2O4
_chemical_formula_sum 'Mg4 Ti8 O16'
_cell_volume 323.92
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.16 0.5 0.68 1.0
Ti Ti1 4 0.13 0.5 0.95 1.0
Ti Ti2 4 0.15 0.0 0.32 1.0
O O3 4 0.03 0.5 0.23 1.0
O O4 4 0.15 0.0 0.11 1.0
O O5 4 0.17 0.0 0.84 1.0
O O6 4 0.21 0.0 0.58 1.0
| data_MgTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91
_cell_length_b 7.64
_cell_length_c 7.68
_cell_angle_alpha 77.95
_cell_angle_beta 79.08
_cell_angle_gamma 79.01
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi2O4
_chemical_formula_sum 'Mg2 Ti4 O8'
_cell_volume 161.96
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33 0.14 0.2 1.0
Mg Mg1 1 0.66 0.84 0.84 1.0
Ti Ti2 1 0.63 0.18 0.57 1.0
Ti Ti3 1 0.15 0.51 0.2 1.0
Ti Ti4 1 0.85 0.47 0.84 1.0
Ti Ti5 1 0.37 0.8 0.47 1.0
O O6 1 0.85 0.68 0.63 1.0
O O7 1 0.46 0.32 0.75 1.0
O O8 1 0.53 0.65 0.29 1.0
O O9 1 0.15 0.3 0.4 1.0
O O10 1 0.17 0.99 0.68 1.0
O O11 1 0.79 0.33 0.09 1.0
O O12 1 0.83 0.98 0.35 1.0
O O13 1 0.21 0.64 0.94 1.0
| Mg
Mg 1 8.3
Ti 1 3.2 2 33
Ti 1 2.8 3 75 2 -5
Ti 2 2.8 3 25 4 -173
Ti 2 3.2 4 17 5 168
O 6 2.0 5 24 2 63
O 3 1.9 5 25 7 -106
O 6 1.9 4 25 7 62
O 3 2.0 4 24 1 -62
O 2 2.1 6 47 7 176
O 1 2.1 4 51 10 -118
O 6 2.1 7 86 11 81
O 2 2.1 5 51 7 118 | Mg Mg Ti Ti Ti Ti O O O O O O O O 2.91 7.64 7.68 77 79 79 | Mg Mg Ti Ti Ti Ti O O O O O O O O 0 12 - - o 0 12 o - o 0 11 - o o 0 11 o o o 0 9 o o o 1 13 o o o 1 13 + o o 1 10 o o o 1 10 + o o 1 6 o o o 2 10 o - o 2 10 + - o 2 9 o o o 2 9 + o o 2 7 o o o 2 12 o - o 3 11 - o o 3 11 o o o 3 9 o o o 3 8 - o o 3 8 o o o 3 13 o o - 4 7 o o o 4 7 + o o 4 11 o o + 4 13 o o o 4 13 + o o 4 6 o o o 5 6 - o o 5 6 o o o 5 12 - o o 5 12 o o o 5 10 o o o 5 8 o o o | 2.9 7.6 7.7
77 79 79
Mg
0.33 0.14 0.20
Mg
0.66 0.84 0.84
Ti
0.63 0.18 0.57
Ti
0.15 0.51 0.20
Ti
0.85 0.47 0.84
Ti
0.37 0.80 0.47
O
0.85 0.68 0.63
O
0.46 0.32 0.75
O
0.53 0.65 0.29
O
0.15 0.30 0.40
O
0.17 0.99 0.68
O
0.79 0.33 0.09
O
0.83 0.98 0.35
O
0.21 0.64 0.94 | mb-mp-gap-000250 | Cm
O (1a) [Mg]1[Mg]O1.[Ti]1[Ti][Ti]1
O (1a) [Mg]1[Mg][Ti]2[Ti]1O2.[Ti]
O (1a) [Mg][Ti][Ti][Mg]O[Ti]
O (1a) [Mg][Ti][Ti][Mg]O[Ti]
Mg (1a) [O][Mg][O].[O].[O].[O]
Mg (1a) [O][Mg][O].[O].[O].[O]
Ti (1a) [O][Ti]([O])([O])([O])([O])[O]
Ti (1a) [O][Ti]([O])([O])([O])([O])[O]
Ti (1a) [O][Ti]([O])([O])([O])([O])[O]
Ti (1a) [O][Ti]([O])([O])([O])([O])[O]
O (1a) [Ti]O[Ti].[Mg]=[Ti]
O (1a) [Ti]O[Ti].[Mg]=[Ti]
O (1a) [Ti]O[Ti].[Ti]
O (1a) [Ti]O[Ti].[Ti] |
F8Fe2 | Fe Fe F F F F F F F F | data_FeF4
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 5.45
_cell_length_b 5.45
_cell_length_c 10.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 140
_chemical_formula_structural FeF4
_chemical_formula_sum 'Fe4 F16'
_cell_volume 300.29
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z+1/2'
10 '-x, y, z+1/2'
11 '-y, -x, -z+1/2'
12 'y, x, z+1/2'
13 '-x, y, -z+1/2'
14 'x, -y, z+1/2'
15 'y, x, -z+1/2'
16 '-y, -x, z+1/2'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z'
26 '-x+1/2, y+1/2, z'
27 '-y+1/2, -x+1/2, -z'
28 'y+1/2, x+1/2, z'
29 '-x+1/2, y+1/2, -z'
30 'x+1/2, -y+1/2, z'
31 'y+1/2, x+1/2, -z'
32 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.0 0.5 0.0 1.0
F F1 16 0.17 0.33 0.12 1.0
| data_FeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45
_cell_length_b 5.45
_cell_length_c 6.37
_cell_angle_alpha 115.62
_cell_angle_beta 115.39
_cell_angle_gamma 89.96
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeF4
_chemical_formula_sum 'Fe2 F8'
_cell_volume 150.14
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 1.0 0.5 1.0 1.0
Fe Fe1 1 0.5 0.0 1.0 1.0
F F2 1 0.95 0.45 0.24 1.0
F F3 1 0.71 0.22 0.76 1.0
F F4 1 0.04 0.55 0.76 1.0
F F5 1 0.21 0.05 0.76 1.0
F F6 1 0.29 0.78 0.24 1.0
F F7 1 0.46 0.29 0.24 1.0
F F8 1 0.78 0.95 0.24 1.0
F F9 1 0.54 0.72 0.76 1.0
| Fe
Fe 1 3.8
F 1 4.6 2 124
F 1 1.8 2 44 3 1
F 4 4.1 2 74 1 -99
F 2 1.8 4 72 5 32
F 3 4.1 5 40 4 180
F 3 2.9 7 45 4 35
F 3 2.9 7 45 8 -180
F 1 2.9 4 72 5 -33 | Fe Fe F F F F F F F F 5.45 5.45 6.37 115 115 89 | Fe Fe F F F F F F F F 0 3 o o o 0 2 o o + 0 4 + o o 0 6 + o + 1 5 o o o 1 7 o o + 1 9 o - o 1 8 o - + | 5.5 5.5 6.4
115 115 89
Fe
1.00 0.50 1.00
Fe
0.50 0.00 1.00
F
0.95 0.45 0.24
F
0.71 0.22 0.76
F
0.04 0.55 0.76
F
0.21 0.05 0.76
F
0.29 0.78 0.24
F
0.46 0.29 0.24
F
0.78 0.95 0.24
F
0.54 0.72 0.76 | mb-mp-gap-000253 | P1
Fe (1a) F[Fe](F)(F)F
Fe (1a) F[Fe](F)(F)F
F (1a) F[Fe]F
F (1a) F[Fe]F
F (1a) F[Fe]F
F (1a) F[Fe]F
F (1a) F[Fe]F
F (1a) F[Fe]F
F (1a) F[Fe]F
F (1a) F[Fe]F |
La | La | data_La
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 4.22
_cell_length_b 4.22
_cell_length_c 4.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 229
_chemical_formula_structural La
_chemical_formula_sum La2
_cell_volume 75.35
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z+1/2'
50 '-x+1/2, -y+1/2, -z+1/2'
51 '-y+1/2, x+1/2, z+1/2'
52 'y+1/2, -x+1/2, -z+1/2'
53 '-x+1/2, -y+1/2, z+1/2'
54 'x+1/2, y+1/2, -z+1/2'
55 'y+1/2, -x+1/2, z+1/2'
56 '-y+1/2, x+1/2, -z+1/2'
57 'x+1/2, -y+1/2, -z+1/2'
58 '-x+1/2, y+1/2, z+1/2'
59 '-y+1/2, -x+1/2, -z+1/2'
60 'y+1/2, x+1/2, z+1/2'
61 '-x+1/2, y+1/2, -z+1/2'
62 'x+1/2, -y+1/2, z+1/2'
63 'y+1/2, x+1/2, -z+1/2'
64 '-y+1/2, -x+1/2, z+1/2'
65 'z+1/2, x+1/2, y+1/2'
66 '-z+1/2, -x+1/2, -y+1/2'
67 'z+1/2, -y+1/2, x+1/2'
68 '-z+1/2, y+1/2, -x+1/2'
69 'z+1/2, -x+1/2, -y+1/2'
70 '-z+1/2, x+1/2, y+1/2'
71 'z+1/2, y+1/2, -x+1/2'
72 '-z+1/2, -y+1/2, x+1/2'
73 '-z+1/2, x+1/2, -y+1/2'
74 'z+1/2, -x+1/2, y+1/2'
75 '-z+1/2, -y+1/2, -x+1/2'
76 'z+1/2, y+1/2, x+1/2'
77 '-z+1/2, -x+1/2, y+1/2'
78 'z+1/2, x+1/2, -y+1/2'
79 '-z+1/2, y+1/2, x+1/2'
80 'z+1/2, -y+1/2, -x+1/2'
81 'y+1/2, z+1/2, x+1/2'
82 '-y+1/2, -z+1/2, -x+1/2'
83 'x+1/2, z+1/2, -y+1/2'
84 '-x+1/2, -z+1/2, y+1/2'
85 '-y+1/2, z+1/2, -x+1/2'
86 'y+1/2, -z+1/2, x+1/2'
87 '-x+1/2, z+1/2, y+1/2'
88 'x+1/2, -z+1/2, -y+1/2'
89 '-y+1/2, -z+1/2, x+1/2'
90 'y+1/2, z+1/2, -x+1/2'
91 '-x+1/2, -z+1/2, -y+1/2'
92 'x+1/2, z+1/2, y+1/2'
93 'y+1/2, -z+1/2, -x+1/2'
94 '-y+1/2, z+1/2, x+1/2'
95 'x+1/2, -z+1/2, y+1/2'
96 '-x+1/2, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 2 0.0 0.0 0.0 1.0
| data_La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66
_cell_length_b 3.66
_cell_length_c 3.66
_cell_angle_alpha 109.47
_cell_angle_beta 109.47
_cell_angle_gamma 109.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural La
_chemical_formula_sum La1
_cell_volume 37.67
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.0 0.0 0.0 1.0
| La | La 3.66 3.66 3.66 109 109 109 | La 0 0 + + + 0 0 + + o 0 0 o + o 0 0 + o + 0 0 o + + 0 0 + o o 0 0 o o + | 3.7 3.7 3.7
109 109 109
La
0.00 0.00 0.00 | mb-mp-gap-000260 | Im-3m
La (1a) [La]123[La]45678[La]9%10%11%121[La]1%13%14%152[La]2%16%1734[La]34%18%19%20%21%22591[La]162[La]25684[La]7%103[La]34%12%192[La]%11%13%18[La]27%15%213[La]%14%16%20[La]%17%22152[La]647 |
CoTa | Ta Co | data_TaCo
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.07
_cell_length_b 3.07
_cell_length_c 3.07
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural TaCo
_chemical_formula_sum 'Ta1 Co1'
_cell_volume 28.89
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.0 0.0 0.0 1.0
Co Co1 1 0.5 0.5 0.5 1.0
| data_TaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07
_cell_length_b 3.07
_cell_length_c 3.07
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCo
_chemical_formula_sum 'Ta1 Co1'
_cell_volume 28.89
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.0 0.0 0.0 1.0
Co Co1 1 0.5 0.5 0.5 1.0
| Ta
Co 1 2.7 | Ta Co 3.07 3.07 3.07 90 90 90 | Ta Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + | 3.1 3.1 3.1
90 90 90
Ta
0.00 0.00 0.00
Co
0.50 0.50 0.50 | mb-mp-gap-000265 | Pm-3m
Ta (1a) [Co]12[Ta@]34[Co@@]56[Ta@]72[Co@]28[Ta@@]91[Co@]14[Ta]4%1062[Co@]23[Ta@]35[Co@]7%10[Ta@@]58[Co@]94[Ta@@]12[Co]35
Co (1b) [Co@@]123[Ta]4567[Ta]89%101[Ta]1%11%122[Ta]2%1334[Co@@]35[Ta]45%14%15[Co@]68[Ta]68%14([Co]79124)[Co@@]%10%11[Ta]126[Co@]%12%13[Ta]351[Co@@]%1582 |
N4Re2 | Re Re N N N N | data_ReN2
_symmetry_space_group_name_H-M P2/c
_cell_length_a 4.24
_cell_length_b 2.96
_cell_length_c 4.99
_cell_angle_alpha 90.0
_cell_angle_beta 114.16
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 13
_chemical_formula_structural ReN2
_chemical_formula_sum 'Re2 N4'
_cell_volume 57.16
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 2 0.5 0.19 0.25 1.0
N N1 4 0.18 0.3 0.81 1.0
| data_ReN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24
_cell_length_b 2.96
_cell_length_c 4.99
_cell_angle_alpha 90.0
_cell_angle_beta 65.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReN2
_chemical_formula_sum 'Re2 N4'
_cell_volume 57.16
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.5 0.81 0.75 1.0
Re Re1 1 0.5 0.19 0.25 1.0
N N2 1 0.18 0.3 0.69 1.0
N N3 1 0.82 0.3 0.81 1.0
N N4 1 0.82 0.7 0.31 1.0
N N5 1 0.18 0.7 0.19 1.0
| Re
Re 1 3.1
N 2 2.1 1 43
N 1 2.1 3 90 2 -81
N 1 2.1 2 43 4 83
N 2 2.1 3 81 5 -91 | Re Re N N N N 4.24 2.96 4.99 90 65 90 | Re Re N N N N 0 2 o o o 0 2 o + o 0 5 o o + 0 4 o o o 0 3 o o o 0 3 o + o 1 5 o - o 1 5 o o o 1 2 o o o 1 4 o - o 1 4 o o o 1 3 o o - 2 3 - o o 4 5 + o o | 4.2 3.0 5.0
90 65 90
Re
0.50 0.81 0.75
Re
0.50 0.19 0.25
N
0.18 0.30 0.69
N
0.82 0.30 0.81
N
0.82 0.70 0.31
N
0.18 0.70 0.19 | mb-mp-gap-000275 | P2/c
Re (2f) [N][Re]([N])([N])([N])([N])[N]
N (4g) [N][N] |
LiMg6Ti | Li Mg Mg Mg Mg Mg Mg Ti | data_LiMg6Ti
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.03
_cell_length_b 6.27
_cell_length_c 10.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural LiMg6Ti
_chemical_formula_sum 'Li2 Mg12 Ti2'
_cell_volume 344.62
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.5 0.0 0.67 1.0
Mg Mg1 4 0.0 0.24 0.58 1.0
Mg Mg2 4 0.5 0.24 0.91 1.0
Mg Mg3 2 0.0 0.0 0.34 1.0
Mg Mg4 2 0.5 0.0 0.17 1.0
Ti Ti5 2 0.0 0.0 0.83 1.0
| data_LiMg6Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.3
_cell_length_b 6.3
_cell_length_c 5.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.38
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Ti
_chemical_formula_sum 'Li1 Mg6 Ti1'
_cell_volume 172.31
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33 0.17 0.75 1.0
Mg Mg1 1 0.17 0.84 0.25 1.0
Mg Mg2 1 0.66 0.33 0.25 1.0
Mg Mg3 1 0.66 0.84 0.25 1.0
Mg Mg4 1 0.33 0.66 0.75 1.0
Mg Mg5 1 0.84 0.17 0.75 1.0
Mg Mg6 1 0.83 0.67 0.75 1.0
Ti Ti7 1 0.17 0.33 0.25 1.0
| Li
Mg 1 5.4
Mg 1 3.1 2 74
Mg 2 3.1 3 30 1 122
Mg 1 3.1 4 45 2 -44
Mg 3 3.1 1 63 4 125
Mg 4 3.1 3 59 1 56
Ti 5 3.1 1 61 4 56 | Li Mg Mg Mg Mg Mg Mg Ti 6.3 6.3 5.03 90 90 120 | Li Mg Mg Mg Mg Mg Mg Ti 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 5 - o o 0 5 o o o 0 1 o - o 0 1 o - + 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 4 o o - 1 4 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 6 o o - 2 6 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 7 o o o 4 7 o o + 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + | 6.3 6.3 5.0
90 90 120
Li
0.33 0.17 0.75
Mg
0.17 0.84 0.25
Mg
0.66 0.33 0.25
Mg
0.66 0.84 0.25
Mg
0.33 0.66 0.75
Mg
0.84 0.17 0.75
Mg
0.83 0.67 0.75
Ti
0.17 0.33 0.25 | mb-mp-gap-000280 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Ti]1.[Mg][Mg][Mg][Ti][Mg]
Ti (1a) [Mg]1[Mg][Ti]21[Mg][Mg]2.[Mg][Mg].[Mg][Mg].[Li].[Li].[Mg].[Mg]
Mg (1b) [Li][Mg][Mg].[Li][Mg][Mg].[Mg][Mg][Mg][Mg].[Mg].[Mg].[Mg]
Li (1b) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ti]1[Mg][Mg]1.[Li].[Mg].[Mg].[Ti]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Ti]1.[Li][Mg][Mg][Li].[Ti]
Mg (2e) [Mg]1[Mg][Mg][Mg]1.[Li][Ti]1[Mg][Mg]1.[Li][Mg].[Mg].[Mg].[Ti] |
LaMg6Sn | La Mg Mg Mg Mg Mg Mg Sn | data_LaMg6Sn
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.14
_cell_length_b 6.78
_cell_length_c 11.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural LaMg6Sn
_chemical_formula_sum 'La2 Mg12 Sn2'
_cell_volume 411.03
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 2 0.5 0.0 0.67 1.0
Mg Mg1 4 0.0 0.23 0.08 1.0
Mg Mg2 4 0.5 0.25 0.42 1.0
Mg Mg3 2 0.0 0.0 0.33 1.0
Mg Mg4 2 0.5 0.0 0.16 1.0
Sn Sn5 2 0.0 0.0 0.84 1.0
| data_LaMg6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.8
_cell_length_b 6.8
_cell_length_c 5.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.18
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg6Sn
_chemical_formula_sum 'La1 Mg6 Sn1'
_cell_volume 205.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33 0.17 0.75 1.0
Mg Mg1 1 0.16 0.81 0.25 1.0
Mg Mg2 1 0.69 0.34 0.25 1.0
Mg Mg3 1 0.67 0.83 0.25 1.0
Mg Mg4 1 0.33 0.67 0.75 1.0
Mg Mg5 1 0.83 0.17 0.75 1.0
Mg Mg6 1 0.84 0.66 0.75 1.0
Sn Sn7 1 0.16 0.34 0.25 1.0
| La
Mg 1 5.6
Mg 1 3.3 2 77
Mg 2 3.4 3 30 1 124
Mg 2 3.2 4 59 1 38
Mg 3 3.2 1 63 4 128
Mg 3 3.2 4 59 6 -3
Sn 1 3.2 5 59 2 1 | La Mg Mg Mg Mg Mg Mg Sn 6.8 6.8 5.14 90 90 120 | La Mg Mg Mg Mg Mg Mg Sn 0 5 - o o 0 5 o o o 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 1 o - o 0 1 o - + 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 7 o o o 2 7 + o o 2 6 o o - 2 6 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 5 o + - 3 5 o + o 3 6 o o - 3 6 o o o 4 6 - o o 4 6 o o o 4 5 - o o 4 5 o + o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + | 6.8 6.8 5.1
90 90 120
La
0.33 0.17 0.75
Mg
0.16 0.81 0.25
Mg
0.69 0.34 0.25
Mg
0.67 0.83 0.25
Mg
0.33 0.67 0.75
Mg
0.83 0.17 0.75
Mg
0.84 0.66 0.75
Sn
0.16 0.34 0.25 | mb-mp-gap-000281 | Amm2
Sn (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Sn]2([Mg]1)[La]1[Mg][La]2[Mg]1.[Mg]
Mg (1a) [Mg]1[Mg][Mg][Sn]1.[Mg]1[Mg][Mg][Sn]1.[Mg][Mg][Mg][Mg].[Mg]
Mg (1b) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg].[La].[La]
La (1b) [Mg]1[Sn]2[Mg][Sn]1[La]2.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Sn]1.[La]1[Mg][La][Sn]1.[Mg]
Mg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Sn][La][Sn]1.[La] |
CoLiMg6 | Li Mg Mg Mg Mg Mg Mg Co | data_LiMg6Co
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.82
_cell_length_b 6.29
_cell_length_c 10.39
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural LiMg6Co
_chemical_formula_sum 'Li2 Mg12 Co2'
_cell_volume 315.19
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.5 0.0 0.66 1.0
Mg Mg1 4 0.0 0.24 0.09 1.0
Mg Mg2 4 0.5 0.25 0.41 1.0
Mg Mg3 2 0.0 0.0 0.33 1.0
Mg Mg4 2 0.0 0.0 0.83 1.0
Co Co5 2 0.5 0.0 0.16 1.0
| data_LiMg6Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07
_cell_length_b 6.29
_cell_length_c 4.82
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 121.21
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Co
_chemical_formula_sum 'Li1 Mg6 Co1'
_cell_volume 157.6
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.17 0.84 0.25 1.0
Mg Mg1 1 0.67 0.33 0.25 1.0
Mg Mg2 1 0.67 0.84 0.25 1.0
Mg Mg3 1 0.32 0.17 0.75 1.0
Mg Mg4 1 0.32 0.65 0.75 1.0
Mg Mg5 1 0.85 0.17 0.75 1.0
Mg Mg6 1 0.84 0.67 0.75 1.0
Co Co7 1 0.17 0.34 0.25 1.0
| Li
Mg 1 5.4
Mg 1 3.0 2 30
Mg 2 3.0 3 88 1 -53
Mg 4 3.0 1 29 3 92
Mg 2 3.0 4 64 3 126
Mg 3 3.0 2 58 4 57
Co 4 2.9 5 59 3 -55 | Li Mg Mg Mg Mg Mg Mg Co 6.07 6.29 4.82 90 90 121 | Li Mg Mg Mg Mg Mg Mg Co 0 6 - o - 0 6 - o o 0 1 - o o 0 1 o + o 0 3 o + - 0 3 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + + o 2 5 o + - 2 5 o + o 2 6 o o - 2 6 o o o 3 6 - - o 3 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 o - o 3 5 - o o 3 5 o o o 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + | 6.1 6.3 4.8
90 90 121
Li
0.17 0.84 0.25
Mg
0.67 0.33 0.25
Mg
0.67 0.84 0.25
Mg
0.32 0.17 0.75
Mg
0.32 0.65 0.75
Mg
0.85 0.17 0.75
Mg
0.84 0.67 0.75
Co
0.17 0.34 0.25 | mb-mp-gap-000284 | Amm2
Mg (1a) [Mg][Mg][Mg][Mg][Co][Mg][Mg][Mg][Co].[Mg][Mg][Mg][Mg]
Mg (1a) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Li][Mg][Li].[Mg][Mg][Mg]
Li (1b) [Li][Mg][Mg][Co][Mg][Mg][Mg][Co]([Mg])[Mg].[Mg].[Mg].[Mg]
Co (1b) [Mg]1[Mg][Co]2([Mg]1)[Mg][Mg][Mg]2.[Li].[Li].[Mg].[Mg].[Mg].[Mg]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Co][Mg][Mg][Mg][Co].[Li][Mg][Li].[Mg]
Mg (2e) [Mg]1[Mg][Mg][Co]1.[Li][Mg][Mg][Mg].[Li][Mg][Co][Mg].[Mg] |
CrMg14Ti | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Cr | data_Mg14TiCr
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.32
_cell_length_b 6.32
_cell_length_c 10.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural Mg14TiCr
_chemical_formula_sum 'Mg14 Ti1 Cr1'
_cell_volume 350.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.16 0.32 0.25 1.0
Mg Mg1 3 0.0 0.5 0.5 1.0
Mg Mg2 3 0.0 0.5 0.0 1.0
Mg Mg3 2 0.67 0.33 0.25 1.0
Ti Ti4 1 0.0 0.0 0.0 1.0
Cr Cr5 1 0.0 0.0 0.5 1.0
| data_Mg14TiCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32
_cell_length_b 6.32
_cell_length_c 10.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14TiCr
_chemical_formula_sum 'Mg14 Ti1 Cr1'
_cell_volume 350.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.17 0.84 0.12 1.0
Mg Mg1 1 0.17 0.83 0.62 1.0
Mg Mg2 1 0.66 0.33 0.12 1.0
Mg Mg3 1 0.67 0.33 0.62 1.0
Mg Mg4 1 0.66 0.84 0.12 1.0
Mg Mg5 1 0.67 0.83 0.62 1.0
Mg Mg6 1 0.33 0.17 0.38 1.0
Mg Mg7 1 0.33 0.17 0.87 1.0
Mg Mg8 1 0.33 0.66 0.38 1.0
Mg Mg9 1 0.33 0.66 0.87 1.0
Mg Mg10 1 0.84 0.17 0.38 1.0
Mg Mg11 1 0.84 0.17 0.87 1.0
Mg Mg12 1 0.83 0.67 0.37 1.0
Mg Mg13 1 0.83 0.67 0.88 1.0
Ti Ti14 1 0.17 0.33 0.12 1.0
Cr Cr15 1 0.17 0.33 0.62 1.0
| Mg
Mg 1 5.1
Mg 1 5.5 2 90
Mg 3 5.1 2 47 1 180
Mg 1 3.1 3 30 2 90
Mg 2 3.2 4 30 5 -73
Mg 3 3.1 4 36 6 -88
Mg 4 3.1 6 89 7 -108
Mg 7 3.1 1 30 5 90
Mg 8 3.1 2 30 6 90
Mg 3 3.1 4 36 7 -123
Mg 4 3.1 8 63 11 -80
Mg 5 3.1 3 59 6 20
Mg 6 3.1 4 60 12 -1
Ti 7 3.1 9 60 1 0
Cr 7 3.1 8 35 9 -30 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Cr 6.32 6.32 10.11 90 90 120 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Cr 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 14 o + o 0 14 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 14 o o o 2 14 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 15 o o o 3 15 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 14 o o o 4 14 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 14 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 14 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 14 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 9 14 o o + 10 12 o o o 10 12 o - o 10 14 + o o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o o 11 14 + o + | 6.3 6.3 10.1
90 90 120
Mg
0.17 0.84 0.12
Mg
0.17 0.83 0.62
Mg
0.66 0.33 0.12
Mg
0.67 0.33 0.62
Mg
0.66 0.84 0.12
Mg
0.67 0.83 0.62
Mg
0.33 0.17 0.38
Mg
0.33 0.17 0.87
Mg
0.33 0.66 0.38
Mg
0.33 0.66 0.87
Mg
0.84 0.17 0.38
Mg
0.84 0.17 0.87
Mg
0.83 0.67 0.37
Mg
0.83 0.67 0.88
Ti
0.17 0.33 0.12
Cr
0.17 0.33 0.62 | mb-mp-gap-000302 | P-6m2
Ti (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg][Mg].[Ti]
Cr (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg].[Mg].[Cr]
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg][Ti][Mg][Mg][Mg][Mg][Ti][Mg].[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cr]1.[Mg][Cr]1[Mg][Mg][Mg]1
Mg (6n) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Ti].[Cr] |
HfMg14Mo | Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mo | data_HfMg14Mo
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.12
_cell_length_b 6.07
_cell_length_c 11.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural HfMg14Mo
_chemical_formula_sum 'Hf2 Mg28 Mo2'
_cell_volume 689.46
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 2 0.5 0.0 0.67 1.0
Mg Mg1 8 0.26 0.25 0.08 1.0
Mg Mg2 4 0.0 0.25 0.42 1.0
Mg Mg3 4 0.25 0.0 0.83 1.0
Mg Mg4 4 0.26 0.0 0.32 1.0
Mg Mg5 4 0.5 0.25 0.92 1.0
Mg Mg6 2 0.0 0.0 0.17 1.0
Mg Mg7 2 0.0 0.0 0.67 1.0
Mo Mo8 2 0.5 0.0 0.17 1.0
| data_HfMg14Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38
_cell_length_b 6.07
_cell_length_c 10.12
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 118.43
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg14Mo
_chemical_formula_sum 'Hf1 Mg14 Mo1'
_cell_volume 344.73
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.15 0.83 0.12 1.0
Mg Mg1 1 0.16 0.33 0.62 1.0
Mg Mg2 1 0.17 0.83 0.62 1.0
Mg Mg3 1 0.65 0.33 0.12 1.0
Mg Mg4 1 0.66 0.33 0.62 1.0
Mg Mg5 1 0.65 0.82 0.12 1.0
Mg Mg6 1 0.66 0.83 0.62 1.0
Mg Mg7 1 0.33 0.17 0.37 1.0
Mg Mg8 1 0.33 0.17 0.88 1.0
Mg Mg9 1 0.33 0.66 0.37 1.0
Mg Mg10 1 0.33 0.66 0.88 1.0
Mg Mg11 1 0.85 0.18 0.36 1.0
Mg Mg12 1 0.85 0.18 0.89 1.0
Mg Mg13 1 0.84 0.67 0.38 1.0
Mg Mg14 1 0.84 0.67 0.87 1.0
Mo Mo15 1 0.16 0.33 0.12 1.0
| Hf
Mg 1 5.9
Mg 2 3.0 1 59
Mg 1 5.3 2 64 3 143
Mg 2 3.2 4 58 3 -114
Mg 4 3.0 1 32 5 -90
Mg 5 3.1 3 31 2 180
Mg 4 3.0 2 16 5 93
Mg 2 3.2 5 60 7 -108
Mg 8 3.0 6 46 1 -45
Mg 9 3.0 2 62 3 1
Mg 4 3.1 5 38 8 -126
Mg 5 3.2 9 62 12 -82
Mg 12 3.0 7 29 5 -179
Mg 13 3.0 7 29 5 179
Mo 8 3.0 10 61 1 0 | Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mo 6.38 6.07 10.12 90 90 118 | Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mo 0 14 - o - 0 13 - o o 0 5 - o o 0 5 o o o 0 3 - o o 0 3 o + o 0 15 o + o 0 15 o o o 0 10 o o - 0 9 o o o 0 8 o + - 0 7 o + o 1 11 - o o 1 12 - o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o + o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 15 o o o 3 15 + o o 3 7 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 3 14 o o - 3 13 o o o 4 7 o o o 4 8 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 4 13 o o o 4 14 o o o 5 10 o o - 5 15 o o o 5 15 + + o 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 10 o o o 6 13 o o o 6 14 o o o 6 11 o + o 6 12 o + o 7 13 - - o 7 13 o o o 7 15 o o o 7 11 - o o 7 11 o o o 7 9 o o o 7 9 o - o 8 14 - - o 8 14 o o o 8 15 o o + 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 10 15 o o + 10 12 - o o 10 12 o + o 10 14 - o o 10 14 o o o 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o + | 6.4 6.1 10.1
90 90 118
Hf
0.15 0.83 0.12
Mg
0.16 0.33 0.62
Mg
0.17 0.83 0.62
Mg
0.65 0.33 0.12
Mg
0.66 0.33 0.62
Mg
0.65 0.82 0.12
Mg
0.66 0.83 0.62
Mg
0.33 0.17 0.37
Mg
0.33 0.17 0.88
Mg
0.33 0.66 0.37
Mg
0.33 0.66 0.88
Mg
0.85 0.18 0.36
Mg
0.85 0.18 0.89
Mg
0.84 0.67 0.38
Mg
0.84 0.67 0.87
Mo
0.16 0.33 0.12 | mb-mp-gap-000304 | Amm2
Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg]
Mg (1a) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg]
Hf (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mo]([Mg]1)[Hf][Mo]1[Mg][Mg][Mg]1.[Mg]
Mo (1b) [Mg]1[Mg][Mo]23([Mg]1)([Mg][Mg]3)[Mg][Mg]2.[Mg][Mg].[Mg].[Hf].[Hf]
Mg (2c) [Mg]1[Mg][Mg][Mg]1.[Hf]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mo]1[Mg][Mg]1.[Mg]
Mg (2d) [Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg][Mg][Mg].[Mg]
Mg (2e) [Mg]1[Mg][Mo]2[Hf]1[Mg][Mg]2.[Mg][Hf]1[Mg][Mo]21[Mg][Mg][Mg]2
Mg (4f) [Mg][Mg][Mg][Mg][Mg][Mg][Mo]12([Mg][Mg][Hf]2[Mg])[Mg][Mg]1 |
BaMg14Sb | Ba Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sb | data_BaMg14Sb
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.59
_cell_length_b 6.61
_cell_length_c 11.52
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural BaMg14Sb
_chemical_formula_sum 'Ba2 Mg28 Sb2'
_cell_volume 806.22
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 2 0.5 0.0 0.17 1.0
Mg Mg1 8 0.23 0.24 0.58 1.0
Mg Mg2 4 0.0 0.25 0.92 1.0
Mg Mg3 4 0.24 0.0 0.34 1.0
Mg Mg4 4 0.25 0.0 0.83 1.0
Mg Mg5 4 0.5 0.24 0.42 1.0
Mg Mg6 2 0.0 0.0 0.17 1.0
Mg Mg7 2 0.0 0.0 0.67 1.0
Sb Sb8 2 0.5 0.0 0.66 1.0
| data_BaMg14Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64
_cell_length_b 6.61
_cell_length_c 10.59
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.84
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg14Sb
_chemical_formula_sum 'Ba1 Mg14 Sb1'
_cell_volume 403.11
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.17 0.33 0.12 1.0
Mg Mg1 1 0.17 0.33 0.62 1.0
Mg Mg2 1 0.16 0.83 0.62 1.0
Mg Mg3 1 0.66 0.32 0.12 1.0
Mg Mg4 1 0.67 0.34 0.62 1.0
Mg Mg5 1 0.66 0.84 0.12 1.0
Mg Mg6 1 0.67 0.83 0.62 1.0
Mg Mg7 1 0.34 0.16 0.39 1.0
Mg Mg8 1 0.34 0.16 0.86 1.0
Mg Mg9 1 0.34 0.68 0.39 1.0
Mg Mg10 1 0.34 0.68 0.86 1.0
Mg Mg11 1 0.82 0.16 0.39 1.0
Mg Mg12 1 0.82 0.16 0.86 1.0
Mg Mg13 1 0.83 0.67 0.37 1.0
Mg Mg14 1 0.83 0.67 0.88 1.0
Sb Sb15 1 0.18 0.84 0.12 1.0
| Ba
Mg 1 5.3
Mg 2 3.3 1 90
Mg 1 3.3 2 90 3 121
Mg 2 3.3 4 58 3 -115
Mg 1 3.3 4 61 3 62
Mg 5 3.3 2 61 3 0
Mg 5 3.1 2 59 4 -21
Mg 5 3.1 2 59 7 112
Mg 7 3.1 3 57 2 71
Mg 7 3.1 3 57 2 -71
Mg 5 3.1 8 61 4 -37
Mg 5 3.1 9 61 12 -79
Mg 6 3.3 4 59 7 20
Mg 7 3.3 5 60 9 56
Sb 6 3.2 1 61 10 -71 | Ba Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sb 6.64 6.61 10.59 90 90 119 | Ba Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sb 0 12 - o - 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 15 o o o 0 15 o - o 0 8 o o - 0 7 o o o 0 10 o o - 0 9 o o o 1 11 - o o 1 12 - o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 4 - o o 1 4 o o o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 15 o - o 3 15 + o o 3 14 o o - 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 9 o o o 5 12 o + - 5 11 o + o 5 15 o o o 5 15 + o o 5 14 o o - 5 13 o o o 6 9 o o o 6 10 o o o 6 11 o + o 6 12 o + o 6 13 o o o 6 14 o o o 7 15 o - o 7 11 - o o 7 11 o o o 7 13 - - o 7 13 o o o 7 9 o o o 7 9 o - o 8 15 o - + 8 12 - o o 8 12 o o o 8 14 - - o 8 14 o o o 8 10 o o o 8 10 o - o 9 13 - o o 9 13 o o o 9 11 - o o 9 11 o + o 9 15 o o o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 10 15 o o + 11 13 o o o 11 13 o - o 12 14 o o o 12 14 o - o 13 15 + o o 14 15 + o + | 6.6 6.6 10.6
90 90 119
Ba
0.17 0.33 0.12
Mg
0.17 0.33 0.62
Mg
0.16 0.83 0.62
Mg
0.66 0.32 0.12
Mg
0.67 0.34 0.62
Mg
0.66 0.84 0.12
Mg
0.67 0.83 0.62
Mg
0.34 0.16 0.39
Mg
0.34 0.16 0.86
Mg
0.34 0.68 0.39
Mg
0.34 0.68 0.86
Mg
0.82 0.16 0.39
Mg
0.82 0.16 0.86
Mg
0.83 0.67 0.37
Mg
0.83 0.67 0.88
Sb
0.18 0.84 0.12 | mb-mp-gap-000305 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg].[Mg].[Mg].[Mg]
Sb (1b) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Ba][Mg][Mg][Ba][Sb]1[Mg][Mg]1
Ba (1b) [Mg][Sb][Ba][Sb][Mg].[Mg][Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Sb]
Mg (2c) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Ba]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg].[Mg].[Mg]
Mg (2e) [Mg][Mg][Ba][Sb]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Sb][Ba]
Mg (4f) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Sb][Ba].[Mg][Mg][Mg].[Mg] |
BiLaMg14 | La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi | data_LaMg14Bi
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.54
_cell_length_b 6.54
_cell_length_c 10.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural LaMg14Bi
_chemical_formula_sum 'La1 Mg14 Bi1'
_cell_volume 398.48
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.0 0.0 0.0 1.0
Mg Mg1 6 0.17 0.34 0.25 1.0
Mg Mg2 3 0.01 0.51 0.0 1.0
Mg Mg3 3 0.5 0.01 0.5 1.0
Mg Mg4 2 0.67 0.33 0.24 1.0
Bi Bi5 1 0.0 0.0 0.5 1.0
| data_LaMg14Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54
_cell_length_b 6.54
_cell_length_c 10.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg14Bi
_chemical_formula_sum 'La1 Mg14 Bi1'
_cell_volume 398.48
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.17 0.33 0.12 1.0
Mg Mg1 1 0.18 0.84 0.12 1.0
Mg Mg2 1 0.16 0.83 0.62 1.0
Mg Mg3 1 0.66 0.32 0.12 1.0
Mg Mg4 1 0.67 0.34 0.62 1.0
Mg Mg5 1 0.66 0.84 0.12 1.0
Mg Mg6 1 0.67 0.83 0.62 1.0
Mg Mg7 1 0.34 0.16 0.38 1.0
Mg Mg8 1 0.34 0.16 0.87 1.0
Mg Mg9 1 0.34 0.67 0.38 1.0
Mg Mg10 1 0.34 0.67 0.87 1.0
Mg Mg11 1 0.83 0.16 0.38 1.0
Mg Mg12 1 0.83 0.16 0.87 1.0
Mg Mg13 1 0.83 0.67 0.37 1.0
Mg Mg14 1 0.83 0.67 0.88 1.0
Bi Bi15 1 0.17 0.33 0.62 1.0
| La
Mg 1 3.3
Mg 2 5.4 1 90
Mg 1 3.3 2 120 3 -91
Mg 4 5.4 3 46 1 -142
Mg 2 3.2 1 61 4 0
Mg 5 3.2 3 30 6 73
Mg 5 3.3 4 35 1 31
Mg 5 3.3 7 91 8 -109
Mg 3 3.3 7 59 2 19
Mg 3 3.3 7 59 9 36
Mg 8 3.2 5 60 4 35
Mg 9 3.2 5 60 12 80
Mg 6 3.2 4 59 12 1
Mg 13 3.3 9 60 11 2
Bi 3 3.3 7 60 5 0 | La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 6.54 6.54 10.75 90 90 120 | La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 0 12 - o - 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 10 o o - 0 9 o o o 0 1 o o o 0 1 o - o 0 8 o o - 0 7 o o o 1 14 - o - 1 13 - o o 1 3 - o o 1 3 o + o 1 8 o + - 1 7 o + o 1 5 - o o 1 5 o o o 1 10 o o - 1 9 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 15 o + o 2 15 o o o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 14 o o - 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 15 o o o 4 15 + o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 15 o o o 6 15 + + o 6 10 o o o 6 11 o + o 6 12 o + o 6 13 o o o 6 14 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 14 - - o 8 14 o o o 8 15 o o o 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 13 - o o 9 13 o o o 9 11 - o o 9 11 o + o 9 15 o o o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 10 15 o o o 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o o | 6.5 6.5 10.8
90 90 120
La
0.17 0.33 0.12
Mg
0.18 0.84 0.12
Mg
0.16 0.83 0.62
Mg
0.66 0.32 0.12
Mg
0.67 0.34 0.62
Mg
0.66 0.84 0.12
Mg
0.67 0.83 0.62
Mg
0.34 0.16 0.38
Mg
0.34 0.16 0.87
Mg
0.34 0.67 0.38
Mg
0.34 0.67 0.87
Mg
0.83 0.16 0.38
Mg
0.83 0.16 0.87
Mg
0.83 0.67 0.37
Mg
0.83 0.67 0.88
Bi
0.17 0.33 0.62 | mb-mp-gap-000310 | P-6m2
La (1a) [Mg][La]123([Mg])([Mg])([Mg])([Mg])([Mg])([Mg][Mg]3)([Mg][Mg]2)[Mg][Mg]1
Bi (1b) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg].[Mg].[Bi]
Mg (2i) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg]
Mg (3j) [La]1[Mg][Mg][La][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1
Mg (3k) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg].[Mg].[Bi].[Bi]
Mg (6n) [Mg]1[Mg][Mg]1.[Mg][La][Mg][Bi]([Mg])[Mg].[Mg][Mg][Mg][Mg] |
KMg14Sr | K Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg | data_KSrMg14
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.83
_cell_length_b 6.83
_cell_length_c 10.51
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural KSrMg14
_chemical_formula_sum 'K1 Sr1 Mg14'
_cell_volume 424.86
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.0 0.0 0.0 1.0
Sr Sr1 1 0.0 0.0 0.5 1.0
Mg Mg2 6 0.18 0.36 0.25 1.0
Mg Mg3 3 0.01 0.5 0.0 1.0
Mg Mg4 3 0.01 0.51 0.5 1.0
Mg Mg5 2 0.67 0.33 0.25 1.0
| data_KSrMg14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83
_cell_length_b 6.83
_cell_length_c 10.51
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrMg14
_chemical_formula_sum 'K1 Sr1 Mg14'
_cell_volume 424.86
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.17 0.33 0.12 1.0
Sr Sr1 1 0.17 0.33 0.62 1.0
Mg Mg2 1 0.17 0.84 0.12 1.0
Mg Mg3 1 0.18 0.84 0.62 1.0
Mg Mg4 1 0.66 0.33 0.12 1.0
Mg Mg5 1 0.66 0.32 0.62 1.0
Mg Mg6 1 0.66 0.84 0.12 1.0
Mg Mg7 1 0.66 0.84 0.62 1.0
Mg Mg8 1 0.34 0.16 0.38 1.0
Mg Mg9 1 0.34 0.16 0.87 1.0
Mg Mg10 1 0.34 0.69 0.38 1.0
Mg Mg11 1 0.34 0.69 0.87 1.0
Mg Mg12 1 0.81 0.16 0.38 1.0
Mg Mg13 1 0.81 0.16 0.87 1.0
Mg Mg14 1 0.83 0.67 0.38 1.0
Mg Mg15 1 0.83 0.67 0.87 1.0
| K
Sr 1 5.3
Mg 1 3.4 2 90
Mg 2 3.4 3 57 1 179
Mg 1 3.4 3 120 2 -90
Mg 2 3.4 5 57 4 -116
Mg 3 3.3 1 61 5 0
Mg 4 3.3 2 61 6 0
Mg 6 3.2 5 36 2 33
Mg 6 3.2 2 61 8 111
Mg 4 3.2 8 59 3 18
Mg 4 3.2 8 59 2 71
Mg 9 3.2 6 60 5 38
Mg 10 3.2 6 60 13 79
Mg 8 3.3 6 58 7 -21
Mg 8 3.3 6 58 14 3 | K Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 6.83 6.83 10.51 90 90 120 | K Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 0 13 - o - 0 12 - o o 0 4 - o o 0 4 o o o 0 6 - - o 0 6 o o o 0 11 o o - 0 10 o o o 0 2 o o o 0 2 o - o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 5 - o o 1 5 o o o 1 7 - - o 1 7 o o o 1 10 o o o 1 11 o o o 1 3 o o o 1 3 o - o 1 8 o o o 1 9 o o o 2 15 - o - 2 14 - o o 2 4 - o o 2 4 o + o 2 6 - o o 2 6 o o o 2 11 o o - 2 10 o o o 2 9 o + - 2 8 o + o 3 14 - o o 3 15 - o o 3 5 - o o 3 5 o + o 3 7 - o o 3 7 o o o 3 10 o o o 3 11 o o o 3 8 o + o 3 9 o + o 4 9 o o - 4 8 o o o 4 15 o o - 4 14 o o o 4 6 o o o 4 6 o - o 4 13 o o - 4 12 o o o 5 8 o o o 5 9 o o o 5 14 o o o 5 15 o o o 5 7 o o o 5 7 o - o 5 12 o o o 5 13 o o o 6 11 o o - 6 10 o o o 6 13 o + - 6 12 o + o 6 15 o o - 6 14 o o o 7 10 o o o 7 11 o o o 7 12 o + o 7 13 o + o 7 14 o o o 7 15 o o o 8 14 - - o 8 14 o o o 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 15 - - o 9 15 o o o 9 11 o o o 9 11 o - o 9 13 - o o 9 13 o o o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 11 15 - o o 11 15 o o o 11 13 - o o 11 13 o + o 12 14 o o o 12 14 o - o 13 15 o o o 13 15 o - o | 6.8 6.8 10.5
90 90 120
K
0.17 0.33 0.12
Sr
0.17 0.33 0.62
Mg
0.17 0.84 0.12
Mg
0.18 0.84 0.62
Mg
0.66 0.33 0.12
Mg
0.66 0.32 0.62
Mg
0.66 0.84 0.12
Mg
0.66 0.84 0.62
Mg
0.34 0.16 0.38
Mg
0.34 0.16 0.87
Mg
0.34 0.69 0.38
Mg
0.34 0.69 0.87
Mg
0.81 0.16 0.38
Mg
0.81 0.16 0.87
Mg
0.83 0.67 0.38
Mg
0.83 0.67 0.87 | mb-mp-gap-000312 | P-6m2
K (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[K]
Sr (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Sr]
Mg (2i) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg].[Mg].[Mg].[Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg].[Mg].[Mg].[Mg].[Mg].[K].[K]
Mg (3k) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg][Sr].[Mg][Sr].[Mg].[Mg].[Mg]
Mg (6n) [Mg]1[Mg][Mg]1.[Mg][Sr][Mg][K].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg] |
CuMg14Mo | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cu Mo | data_Mg14CuMo
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.25
_cell_length_b 6.25
_cell_length_c 9.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural Mg14CuMo
_chemical_formula_sum 'Mg14 Cu1 Mo1'
_cell_volume 331.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.16 0.32 0.25 1.0
Mg Mg1 3 0.0 0.5 0.5 1.0
Mg Mg2 3 0.5 0.0 0.0 1.0
Mg Mg3 2 0.67 0.33 0.25 1.0
Cu Cu4 1 0.0 0.0 0.0 1.0
Mo Mo5 1 0.0 0.0 0.5 1.0
| data_Mg14CuMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25
_cell_length_b 6.25
_cell_length_c 9.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuMo
_chemical_formula_sum 'Mg14 Cu1 Mo1'
_cell_volume 331.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.17 0.83 0.12 1.0
Mg Mg1 1 0.17 0.83 0.62 1.0
Mg Mg2 1 0.67 0.33 0.12 1.0
Mg Mg3 1 0.67 0.33 0.62 1.0
Mg Mg4 1 0.67 0.83 0.12 1.0
Mg Mg5 1 0.67 0.83 0.62 1.0
Mg Mg6 1 0.33 0.17 0.38 1.0
Mg Mg7 1 0.33 0.17 0.87 1.0
Mg Mg8 1 0.33 0.65 0.38 1.0
Mg Mg9 1 0.33 0.65 0.87 1.0
Mg Mg10 1 0.85 0.17 0.38 1.0
Mg Mg11 1 0.85 0.17 0.87 1.0
Mg Mg12 1 0.83 0.67 0.38 1.0
Mg Mg13 1 0.83 0.67 0.87 1.0
Cu Cu14 1 0.17 0.33 0.12 1.0
Mo Mo15 1 0.17 0.33 0.62 1.0
| Mg
Mg 1 4.9
Mg 1 5.4 2 90
Mg 3 4.9 2 48 1 -179
Mg 3 3.1 1 30 2 -90
Mg 2 3.1 4 30 5 -72
Mg 4 3.1 3 37 6 88
Mg 4 3.1 6 88 7 -106
Mg 7 3.0 2 29 6 -90
Mg 8 3.0 2 29 6 90
Mg 4 3.1 3 37 7 125
Mg 4 3.1 8 65 11 -80
Mg 6 3.0 4 59 5 -20
Mg 6 3.0 4 59 12 -2
Cu 7 3.0 9 60 1 0
Mo 8 3.0 7 35 10 30 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cu Mo 6.25 6.25 9.79 90 90 120 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cu Mo 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 14 o + o 0 14 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 14 o o o 2 14 + o o 2 6 o o o 2 13 o o - 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 15 o o o 3 15 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 14 o o o 4 14 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 14 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 14 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 14 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 9 14 o o + 10 12 o o o 10 12 o - o 10 14 + o o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o o 11 14 + o + | 6.3 6.3 9.8
90 90 120
Mg
0.17 0.83 0.12
Mg
0.17 0.83 0.62
Mg
0.67 0.33 0.12
Mg
0.67 0.33 0.62
Mg
0.67 0.83 0.12
Mg
0.67 0.83 0.62
Mg
0.33 0.17 0.38
Mg
0.33 0.17 0.87
Mg
0.33 0.65 0.38
Mg
0.33 0.65 0.87
Mg
0.85 0.17 0.38
Mg
0.85 0.17 0.87
Mg
0.83 0.67 0.38
Mg
0.83 0.67 0.87
Cu
0.17 0.33 0.12
Mo
0.17 0.33 0.62 | mb-mp-gap-000314 | P-6m2
Cu (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg].[Mg].[Cu]
Mo (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg].[Mg].[Mo]
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Cu]1.[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mo]1.[Mg]1[Mg][Mg][Mo]1.[Mg]
Mg (6n) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Cu].[Mo] |
Mg14NbZr | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Zr Nb | data_Mg14ZrNb
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.41
_cell_length_b 6.41
_cell_length_c 9.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural Mg14ZrNb
_chemical_formula_sum 'Mg14 Zr1 Nb1'
_cell_volume 354.58
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.16 0.32 0.25 1.0
Mg Mg1 3 0.0 0.5 0.5 1.0
Mg Mg2 3 0.0 0.5 0.0 1.0
Mg Mg3 2 0.67 0.33 0.25 1.0
Zr Zr4 1 0.0 0.0 0.0 1.0
Nb Nb5 1 0.0 0.0 0.5 1.0
| data_Mg14ZrNb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41
_cell_length_b 6.41
_cell_length_c 9.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZrNb
_chemical_formula_sum 'Mg14 Zr1 Nb1'
_cell_volume 354.58
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.17 0.84 0.12 1.0
Mg Mg1 1 0.17 0.83 0.62 1.0
Mg Mg2 1 0.66 0.33 0.12 1.0
Mg Mg3 1 0.67 0.33 0.62 1.0
Mg Mg4 1 0.66 0.84 0.12 1.0
Mg Mg5 1 0.67 0.83 0.62 1.0
Mg Mg6 1 0.33 0.17 0.38 1.0
Mg Mg7 1 0.33 0.17 0.87 1.0
Mg Mg8 1 0.33 0.66 0.38 1.0
Mg Mg9 1 0.33 0.66 0.87 1.0
Mg Mg10 1 0.84 0.17 0.38 1.0
Mg Mg11 1 0.84 0.17 0.87 1.0
Mg Mg12 1 0.83 0.67 0.37 1.0
Mg Mg13 1 0.83 0.67 0.88 1.0
Zr Zr14 1 0.17 0.33 0.12 1.0
Nb Nb15 1 0.17 0.33 0.62 1.0
| Mg
Mg 1 5.0
Mg 1 5.5 2 90
Mg 3 5.0 2 48 1 180
Mg 1 3.2 3 30 2 90
Mg 2 3.2 4 30 5 -72
Mg 4 3.1 3 37 6 88
Mg 4 3.1 6 89 7 -105
Mg 2 3.1 6 59 7 -34
Mg 2 3.1 6 59 8 34
Mg 4 3.1 3 37 7 124
Mg 4 3.1 8 65 11 -79
Mg 5 3.1 3 59 6 21
Mg 6 3.1 4 59 12 -2
Zr 7 3.1 9 60 1 0
Nb 7 3.0 8 36 9 -30 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Zr Nb 6.41 6.41 9.98 90 90 120 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Zr Nb 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 14 o + o 0 14 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 14 o o o 2 14 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 15 o o o 3 15 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 14 o o o 4 14 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 14 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 14 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 14 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 9 14 o o + 10 12 o o o 10 12 o - o 10 14 + o o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o o 11 14 + o + | 6.4 6.4 10.0
90 90 120
Mg
0.17 0.84 0.12
Mg
0.17 0.83 0.62
Mg
0.66 0.33 0.12
Mg
0.67 0.33 0.62
Mg
0.66 0.84 0.12
Mg
0.67 0.83 0.62
Mg
0.33 0.17 0.38
Mg
0.33 0.17 0.87
Mg
0.33 0.66 0.38
Mg
0.33 0.66 0.87
Mg
0.84 0.17 0.38
Mg
0.84 0.17 0.87
Mg
0.83 0.67 0.37
Mg
0.83 0.67 0.88
Zr
0.17 0.33 0.12
Nb
0.17 0.33 0.62 | mb-mp-gap-000316 | P-6m2
Zr (1a) [Mg][Mg][Mg][Zr]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg].[Mg].[Mg].[Mg]
Nb (1b) [Mg]1[Mg][Nb]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg][Mg]3.[Mg].[Mg].[Mg]
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Zr]1.[Mg]1[Mg][Mg][Zr]1.[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Nb]1.[Mg]1[Mg][Mg][Nb]1.[Mg]
Mg (6n) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Nb]1[Mg][Zr][Mg]1 |
FeMg14Mn | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mn Fe | data_Mg14MnFe
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.29
_cell_length_b 6.29
_cell_length_c 9.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural Mg14MnFe
_chemical_formula_sum 'Mg14 Mn1 Fe1'
_cell_volume 338.66
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.16 0.32 0.25 1.0
Mg Mg1 3 0.0 0.5 0.0 1.0
Mg Mg2 3 0.5 0.0 0.5 1.0
Mg Mg3 2 0.67 0.33 0.25 1.0
Mn Mn4 1 0.0 0.0 0.0 1.0
Fe Fe5 1 0.0 0.0 0.5 1.0
| data_Mg14MnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29
_cell_length_b 6.29
_cell_length_c 9.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14MnFe
_chemical_formula_sum 'Mg14 Mn1 Fe1'
_cell_volume 338.66
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.17 0.83 0.12 1.0
Mg Mg1 1 0.17 0.83 0.62 1.0
Mg Mg2 1 0.67 0.33 0.12 1.0
Mg Mg3 1 0.67 0.33 0.62 1.0
Mg Mg4 1 0.67 0.83 0.12 1.0
Mg Mg5 1 0.67 0.83 0.62 1.0
Mg Mg6 1 0.33 0.17 0.38 1.0
Mg Mg7 1 0.33 0.17 0.87 1.0
Mg Mg8 1 0.33 0.65 0.38 1.0
Mg Mg9 1 0.33 0.65 0.87 1.0
Mg Mg10 1 0.85 0.17 0.38 1.0
Mg Mg11 1 0.85 0.17 0.87 1.0
Mg Mg12 1 0.83 0.67 0.37 1.0
Mg Mg13 1 0.83 0.67 0.88 1.0
Mn Mn14 1 0.17 0.33 0.12 1.0
Fe Fe15 1 0.17 0.33 0.62 1.0
| Mg
Mg 1 4.9
Mg 1 5.4 2 90
Mg 3 4.9 2 48 1 180
Mg 1 3.1 3 30 4 90
Mg 4 3.1 2 30 5 72
Mg 4 3.1 3 37 6 88
Mg 4 3.1 6 89 7 -106
Mg 7 3.0 2 29 6 -89
Mg 8 3.0 2 29 6 89
Mg 4 3.1 3 37 7 124
Mg 4 3.1 8 64 11 -79
Mg 5 3.1 3 59 6 20
Mg 6 3.1 4 59 12 -2
Mn 7 3.0 9 60 1 0
Fe 7 3.0 8 35 9 -30 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mn Fe 6.29 6.29 9.89 90 90 120 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mn Fe 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 14 o + o 0 14 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 14 o o o 2 14 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 15 o o o 3 15 + o o 3 7 o o o 3 12 o o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 14 o o o 4 14 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 14 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 14 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 14 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 9 14 o o + 10 12 o o o 10 12 o - o 10 14 + o o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o o 11 14 + o + | 6.3 6.3 9.9
90 90 120
Mg
0.17 0.83 0.12
Mg
0.17 0.83 0.62
Mg
0.67 0.33 0.12
Mg
0.67 0.33 0.62
Mg
0.67 0.83 0.12
Mg
0.67 0.83 0.62
Mg
0.33 0.17 0.38
Mg
0.33 0.17 0.87
Mg
0.33 0.65 0.38
Mg
0.33 0.65 0.87
Mg
0.85 0.17 0.38
Mg
0.85 0.17 0.87
Mg
0.83 0.67 0.37
Mg
0.83 0.67 0.88
Mn
0.17 0.33 0.12
Fe
0.17 0.33 0.62 | mb-mp-gap-000329 | P-6m2
Mn (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mn].[Mg]
Fe (1b) [Mg][Mg][Fe]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg]
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mn]1.[Mg]1[Mg][Mg][Mn]1.[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Fe]1.[Mg]1[Mg][Mg][Fe]1.[Mg]
Mg (6n) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Fe]1[Mg][Mg]1.[Mn] |
CaKMg14 | K Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg | data_KCaMg14
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.78
_cell_length_b 6.62
_cell_length_c 11.5
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural KCaMg14
_chemical_formula_sum 'K2 Ca2 Mg28'
_cell_volume 820.25
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.5 0.0 0.67 1.0
Ca Ca1 2 0.5 0.0 0.16 1.0
Mg Mg2 8 0.23 0.25 0.08 1.0
Mg Mg3 4 0.0 0.25 0.92 1.0
Mg Mg4 4 0.24 0.0 0.84 1.0
Mg Mg5 4 0.25 0.0 0.34 1.0
Mg Mg6 4 0.5 0.25 0.42 1.0
Mg Mg7 2 0.0 0.0 0.17 1.0
Mg Mg8 2 0.0 0.0 0.67 1.0
| data_KCaMg14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63
_cell_length_b 6.62
_cell_length_c 10.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.92
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaMg14
_chemical_formula_sum 'K1 Ca1 Mg14'
_cell_volume 410.13
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.17 0.83 0.12 1.0
Ca Ca1 1 0.17 0.34 0.12 1.0
Mg Mg2 1 0.17 0.33 0.62 1.0
Mg Mg3 1 0.17 0.83 0.62 1.0
Mg Mg4 1 0.66 0.33 0.12 1.0
Mg Mg5 1 0.67 0.33 0.62 1.0
Mg Mg6 1 0.66 0.83 0.12 1.0
Mg Mg7 1 0.67 0.83 0.62 1.0
Mg Mg8 1 0.34 0.18 0.39 1.0
Mg Mg9 1 0.34 0.18 0.86 1.0
Mg Mg10 1 0.34 0.67 0.39 1.0
Mg Mg11 1 0.34 0.67 0.86 1.0
Mg Mg12 1 0.83 0.16 0.38 1.0
Mg Mg13 1 0.83 0.16 0.87 1.0
Mg Mg14 1 0.82 0.66 0.38 1.0
Mg Mg15 1 0.82 0.66 0.87 1.0
| K
Ca 1 3.3
Mg 2 5.4 1 90
Mg 3 3.3 1 58 2 179
Mg 2 3.3 1 121 3 -90
Mg 3 3.3 5 58 4 -116
Mg 2 3.3 1 60 5 0
Mg 6 3.3 4 30 3 -180
Mg 6 3.1 3 58 5 -20
Mg 6 3.1 3 58 8 110
Mg 8 3.1 3 58 4 -70
Mg 8 3.1 3 58 4 70
Mg 6 3.3 9 61 5 -35
Mg 6 3.3 10 61 13 -82
Mg 8 3.2 6 59 9 -56
Mg 8 3.2 6 59 10 56 | K Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 6.63 6.62 10.78 90 90 119 | K Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 0 15 - o - 0 14 - o o 0 4 - o o 0 4 o + o 0 1 o + o 0 1 o o o 0 6 - o o 0 6 o o o 0 11 o o - 0 10 o o o 0 9 o + - 0 8 o + o 1 13 - o - 1 12 - o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 o o o 1 9 o o - 1 8 o o o 1 11 o o - 1 10 o o o 2 12 - o o 2 13 - o o 2 7 - - o 2 7 o o o 2 3 o o o 2 3 o - o 2 5 - o o 2 5 o o o 2 8 o o o 2 9 o o o 2 10 o o o 2 11 o o o 3 14 - o o 3 15 - o o 3 5 - o o 3 5 o + o 3 7 - o o 3 7 o o o 3 10 o o o 3 11 o o o 3 8 o + o 3 9 o + o 4 9 o o - 4 8 o o o 4 15 o o - 4 14 o o o 4 6 o o o 4 6 o - o 4 13 o o - 4 12 o o o 5 8 o o o 5 9 o o o 5 14 o o o 5 15 o o o 5 7 o o o 5 7 o - o 5 12 o o o 5 13 o o o 6 11 o o - 6 10 o o o 6 13 o + - 6 12 o + o 6 15 o o - 6 14 o o o 7 10 o o o 7 11 o o o 7 12 o + o 7 13 o + o 7 14 o o o 7 15 o o o 8 12 - o o 8 12 o o o 8 14 - - o 8 14 o o o 8 10 o o o 8 10 o - o 9 13 - o o 9 13 o o o 9 15 - - o 9 15 o o o 9 11 o o o 9 11 o - o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 11 15 - o o 11 15 o o o 11 13 - o o 11 13 o + o 12 14 o o o 12 14 o - o 13 15 o o o 13 15 o - o | 6.6 6.6 10.8
90 90 119
K
0.17 0.83 0.12
Ca
0.17 0.34 0.12
Mg
0.17 0.33 0.62
Mg
0.17 0.83 0.62
Mg
0.66 0.33 0.12
Mg
0.67 0.33 0.62
Mg
0.66 0.83 0.12
Mg
0.67 0.83 0.62
Mg
0.34 0.18 0.39
Mg
0.34 0.18 0.86
Mg
0.34 0.67 0.39
Mg
0.34 0.67 0.86
Mg
0.83 0.16 0.38
Mg
0.83 0.16 0.87
Mg
0.82 0.66 0.38
Mg
0.82 0.66 0.87 | mb-mp-gap-000330 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Ca (1b) [K][Mg][Ca][Mg][K].[Mg][Mg].[Mg][Mg].[Mg].[Mg].[Mg].[Mg]
K (1b) [Mg][Ca][Mg][K].[Mg][Ca][Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Ca][Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][K].[Mg].[Mg].[Mg]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg].[Mg].[Mg]
Mg (2e) [Mg][Ca][Mg][K].[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg][Ca][K]
Mg (4f) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg].[K][Mg][Ca].[Mg] |
Mg14NiV | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V Ni | data_Mg14VNi
_symmetry_space_group_name_H-M Amm2
_cell_length_a 9.87
_cell_length_b 6.26
_cell_length_c 10.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Mg14VNi
_chemical_formula_sum 'Mg28 V2 Ni2'
_cell_volume 672.38
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 8 0.27 0.25 0.09 1.0
Mg Mg1 4 0.0 0.25 0.42 1.0
Mg Mg2 4 0.25 0.0 0.83 1.0
Mg Mg3 4 0.26 0.0 0.33 1.0
Mg Mg4 4 0.5 0.24 0.91 1.0
Mg Mg5 2 0.0 0.0 0.17 1.0
Mg Mg6 2 0.0 0.0 0.66 1.0
V V7 2 0.5 0.0 0.67 1.0
Ni Ni8 2 0.5 0.0 0.17 1.0
| data_Mg14VNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28
_cell_length_b 6.26
_cell_length_c 9.87
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14VNi
_chemical_formula_sum 'Mg14 V1 Ni1'
_cell_volume 336.19
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.17 0.33 0.62 1.0
Mg Mg1 1 0.17 0.84 0.62 1.0
Mg Mg2 1 0.67 0.34 0.12 1.0
Mg Mg3 1 0.66 0.33 0.62 1.0
Mg Mg4 1 0.67 0.83 0.12 1.0
Mg Mg5 1 0.66 0.83 0.62 1.0
Mg Mg6 1 0.32 0.17 0.36 1.0
Mg Mg7 1 0.32 0.17 0.89 1.0
Mg Mg8 1 0.32 0.66 0.36 1.0
Mg Mg9 1 0.32 0.66 0.89 1.0
Mg Mg10 1 0.85 0.17 0.36 1.0
Mg Mg11 1 0.85 0.17 0.89 1.0
Mg Mg12 1 0.84 0.67 0.37 1.0
Mg Mg13 1 0.84 0.67 0.88 1.0
V V14 1 0.16 0.83 0.12 1.0
Ni Ni15 1 0.16 0.33 0.12 1.0
| Mg
Mg 1 3.1
Mg 1 5.8 2 105
Mg 1 3.1 3 58 2 -116
Mg 3 3.1 4 90 1 60
Mg 2 3.1 1 60 4 0
Mg 3 3.0 1 19 4 99
Mg 1 3.2 4 62 6 -109
Mg 5 3.0 7 46 1 -20
Mg 8 3.1 1 61 2 0
Mg 3 3.0 4 39 7 -122
Mg 4 3.2 8 61 11 -80
Mg 5 3.0 3 60 6 21
Mg 6 3.1 4 59 12 0
V 9 2.9 5 67 2 87
Ni 7 2.9 9 58 15 1 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V Ni 6.28 6.26 9.87 90 90 119 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V Ni 0 10 - o o 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 8 o o o 0 9 o o o 0 1 o o o 0 1 o - o 0 6 o o o 0 7 o o o 1 12 - o o 1 13 - o o 1 5 - o o 1 5 o o o 1 3 - o o 1 3 o + o 1 6 o + o 1 7 o + o 1 8 o o o 1 9 o o o 2 7 o o - 2 15 o o o 2 15 + o o 2 6 o o o 2 14 o - o 2 14 + o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 2 13 o o - 2 12 o o o 3 6 o o o 3 7 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 3 12 o o o 3 13 o o o 4 9 o o - 4 15 o o o 4 15 + + o 4 14 o o o 4 14 + o o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 15 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 6 14 o - o 7 13 - - o 7 13 o o o 7 11 - o o 7 11 o o o 7 15 o o + 7 9 o o o 7 9 o - o 7 14 o - + 8 10 - o o 8 10 o + o 8 14 o o o 8 12 - o o 8 12 o o o 8 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 14 o o + 9 15 o o + 10 12 o o o 10 12 o - o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o + 12 14 + o o 13 14 + o + 14 15 o + o 14 15 o o o | 6.3 6.3 9.9
90 90 119
Mg
0.17 0.33 0.62
Mg
0.17 0.84 0.62
Mg
0.67 0.34 0.12
Mg
0.66 0.33 0.62
Mg
0.67 0.83 0.12
Mg
0.66 0.83 0.62
Mg
0.32 0.17 0.36
Mg
0.32 0.17 0.89
Mg
0.32 0.66 0.36
Mg
0.32 0.66 0.89
Mg
0.85 0.17 0.36
Mg
0.85 0.17 0.89
Mg
0.84 0.67 0.37
Mg
0.84 0.67 0.88
V
0.16 0.83 0.12
Ni
0.16 0.33 0.12 | mb-mp-gap-000336 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1
Mg (1a) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg][Mg].[Mg]
V (1b) [Mg]1[Mg][V]23([Mg]1)([Mg][Ni][Mg]2)[Mg][Ni][Mg]3.[Mg][Mg].[Mg]
Ni (1b) [Mg][V]1[Mg][Ni]23([Mg]1)([Mg][Mg][Mg]2)[Mg][V][Mg]3.[Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg]1.[Mg][V]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1
Mg (2c) [Mg][Mg][Mg][Mg][Mg][Ni]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg]1
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg].[Mg]
Mg (2e) [Mg]1[Ni]2[V]1[Mg]2.[Mg]1[Mg][Ni]([Mg]1)[V]1[Mg][Mg][Mg]1.[Mg]
Mg (4f) [Mg][Mg][Mg][Mg][Mg][Mg][V@]1([Mg])[Mg][Ni]21[Mg][Mg]2.[Mg] |
CeMg14V | Ce Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V | data_CeMg14V
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.38
_cell_length_b 6.04
_cell_length_c 11.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural CeMg14V
_chemical_formula_sum 'Ce2 Mg28 V2'
_cell_volume 720.88
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 2 0.5 0.0 0.68 1.0
Mg Mg1 8 0.25 0.25 0.08 1.0
Mg Mg2 4 0.0 0.25 0.42 1.0
Mg Mg3 4 0.24 0.0 0.83 1.0
Mg Mg4 4 0.27 0.0 0.32 1.0
Mg Mg5 4 0.5 0.25 0.93 1.0
Mg Mg6 2 0.0 0.0 0.17 1.0
Mg Mg7 2 0.0 0.0 0.67 1.0
V V8 2 0.5 0.0 0.17 1.0
| data_CeMg14V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49
_cell_length_b 6.04
_cell_length_c 10.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 117.74
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg14V
_chemical_formula_sum 'Ce1 Mg14 V1'
_cell_volume 360.44
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.15 0.82 0.12 1.0
Mg Mg1 1 0.16 0.33 0.62 1.0
Mg Mg2 1 0.16 0.83 0.62 1.0
Mg Mg3 1 0.65 0.33 0.12 1.0
Mg Mg4 1 0.66 0.33 0.62 1.0
Mg Mg5 1 0.65 0.82 0.12 1.0
Mg Mg6 1 0.66 0.83 0.62 1.0
Mg Mg7 1 0.34 0.18 0.38 1.0
Mg Mg8 1 0.34 0.18 0.87 1.0
Mg Mg9 1 0.34 0.67 0.38 1.0
Mg Mg10 1 0.34 0.67 0.87 1.0
Mg Mg11 1 0.86 0.18 0.36 1.0
Mg Mg12 1 0.86 0.18 0.89 1.0
Mg Mg13 1 0.84 0.67 0.39 1.0
Mg Mg14 1 0.84 0.67 0.86 1.0
V V15 1 0.17 0.33 0.12 1.0
| Ce
Mg 1 6.0
Mg 2 3.0 1 60
Mg 1 5.3 2 64 3 143
Mg 2 3.3 4 59 3 -114
Mg 4 3.0 1 32 5 -89
Mg 5 3.1 3 32 2 -180
Mg 4 3.1 2 15 5 87
Mg 2 3.2 5 59 7 -107
Mg 8 3.0 6 46 2 11
Mg 9 3.0 2 62 7 55
Mg 4 3.1 8 65 5 32
Mg 9 3.3 5 62 11 -121
Mg 12 3.0 7 27 5 -180
Mg 13 3.0 7 27 5 180
V 1 3.0 6 60 4 0 | Ce Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V 6.49 6.04 10.38 90 90 117 | Ce Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg V 0 14 - o - 0 13 - o o 0 5 - o o 0 5 o o o 0 3 - o o 0 3 o + o 0 15 o + o 0 15 o o o 0 10 o o - 0 9 o o o 0 8 o + - 0 7 o + o 1 11 - o o 1 12 - o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o + o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 15 o o o 3 15 + o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 3 14 o o - 3 13 o o o 4 7 o o o 4 8 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 4 13 o o o 4 14 o o o 5 10 o o - 5 15 o o o 5 15 + + o 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 10 o o o 6 13 o o o 6 14 o o o 6 11 o + o 6 12 o + o 7 13 - - o 7 13 o o o 7 15 o o o 7 11 - o o 7 11 o o o 7 9 o o o 7 9 o - o 8 14 - - o 8 14 o o o 8 15 o o + 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 10 15 o o + 10 12 - o o 10 12 o + o 10 14 - o o 10 14 o o o 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o + | 6.5 6.0 10.4
90 90 117
Ce
0.15 0.82 0.12
Mg
0.16 0.33 0.62
Mg
0.16 0.83 0.62
Mg
0.65 0.33 0.12
Mg
0.66 0.33 0.62
Mg
0.65 0.82 0.12
Mg
0.66 0.83 0.62
Mg
0.34 0.18 0.38
Mg
0.34 0.18 0.87
Mg
0.34 0.67 0.38
Mg
0.34 0.67 0.87
Mg
0.86 0.18 0.36
Mg
0.86 0.18 0.89
Mg
0.84 0.67 0.39
Mg
0.84 0.67 0.86
V
0.17 0.33 0.12 | mb-mp-gap-000337 | Amm2
Mg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]
V (1b) [Mg][Mg][Mg][V]12([Mg])([Mg][Mg]1)[Ce][Mg][Mg][Ce]2.[Mg][Mg]
Ce (1b) [Mg][Mg][V@]12[Mg][Mg][V@]([Ce]2)([Mg][Mg]1)[Mg][Mg].[Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][V]1[Mg][Mg]1.[Mg]
Mg (2c) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Ce]
Mg (2d) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg]
Mg (2e) [Mg][Mg][Mg][V]1([Ce])[Mg][Mg][Mg][V]([Mg][Mg][Mg]1)[Ce]
Mg (4f) [Mg][Mg][Mg][Mg][V]([Mg][Mg][Mg][Mg])([Mg][Mg][Mg])[Ce] |
CdCrMg6O8 | Mg Mg Mg Mg Mg Mg Cr Cd O O O O O O O O | data_Mg6CrCdO8
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.43
_cell_length_b 4.43
_cell_length_c 8.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Mg6CrCdO8
_chemical_formula_sum 'Mg6 Cr1 Cd1 O8'
_cell_volume 168.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.0 0.5 0.25 1.0
Mg Mg1 1 0.0 0.0 0.5 1.0
Mg Mg2 1 0.5 0.5 0.5 1.0
Cr Cr3 1 0.0 0.0 0.0 1.0
Cd Cd4 1 0.5 0.5 0.0 1.0
O O5 2 0.0 0.0 0.25 1.0
O O6 2 0.0 0.5 0.0 1.0
O O7 2 0.0 0.5 0.5 1.0
O O8 2 0.5 0.5 0.27 1.0
| data_Mg6CrCdO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.6
_cell_length_b 4.43
_cell_length_c 4.43
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrCdO8
_chemical_formula_sum 'Mg6 Cr1 Cd1 O8'
_cell_volume 168.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.5 0.0 0.0 1.0
Mg Mg1 1 0.5 0.5 0.5 1.0
Mg Mg2 1 0.25 0.0 0.5 1.0
Mg Mg3 1 0.75 0.0 0.5 1.0
Mg Mg4 1 0.25 0.5 0.0 1.0
Mg Mg5 1 0.75 0.5 0.0 1.0
Cr Cr6 1 0.0 0.0 0.0 1.0
Cd Cd7 1 0.0 0.5 0.5 1.0
O O8 1 0.25 0.0 0.0 1.0
O O9 1 0.75 0.0 0.0 1.0
O O10 1 0.27 0.5 0.5 1.0
O O11 1 0.73 0.5 0.5 1.0
O O12 1 0.0 0.0 0.5 1.0
O O13 1 0.5 0.0 0.5 1.0
O O14 1 0.0 0.5 0.0 1.0
O O15 1 0.5 0.5 0.0 1.0
| Mg
Mg 1 3.1
Mg 1 3.1 2 59
Mg 1 3.1 2 59 3 -107
Mg 1 3.1 2 59 3 73
Mg 1 3.1 2 59 4 -73
Cr 3 3.1 5 60 1 -108
Cd 5 3.1 3 60 7 71
O 7 2.1 1 0 3 0
O 1 2.2 4 46 6 55
O 2 2.0 3 46 5 55
O 2 2.0 4 46 6 -55
O 3 2.2 7 45 8 55
O 3 2.1 4 0 1 180
O 5 2.2 7 45 8 -55
O 5 2.1 6 0 1 -90 | Mg Mg Mg Mg Mg Mg Cr Cd O O O O O O O O 8.6 4.43 4.43 90 90 90 | Mg Mg Mg Mg Mg Mg Cr Cd O O O O O O O O 0 8 o o o 0 15 o - o 0 15 o o o 0 13 o o - 0 13 o o o 0 9 o o o 1 10 o o o 1 13 o o o 1 13 o + o 1 15 o o o 1 15 o o + 1 11 o o o 2 8 o o o 2 8 o o + 2 12 o o o 2 10 o - o 2 10 o o o 2 13 o o o 3 11 o - o 3 11 o o o 3 13 o o o 3 9 o o o 3 9 o o + 3 12 + o o 4 8 o o o 4 8 o + o 4 14 o o o 4 10 o o - 4 10 o o o 4 15 o o o 5 11 o o - 5 11 o o o 5 15 o o o 5 9 o o o 5 9 o + o 5 14 + o o 6 9 - o o 6 14 o - o 6 14 o o o 6 12 o o - 6 12 o o o 6 8 o o o 7 11 - o o 7 12 o o o 7 12 o + o 7 14 o o o 7 14 o o + 7 10 o o o | 8.6 4.4 4.4
90 90 90
Mg
0.50 0.00 0.00
Mg
0.50 0.50 0.50
Mg
0.25 0.00 0.50
Mg
0.75 0.00 0.50
Mg
0.25 0.50 0.00
Mg
0.75 0.50 0.00
Cr
0.00 0.00 0.00
Cd
0.00 0.50 0.50
O
0.25 0.00 0.00
O
0.75 0.00 0.00
O
0.27 0.50 0.50
O
0.73 0.50 0.50
O
0.00 0.00 0.50
O
0.50 0.00 0.50
O
0.00 0.50 0.00
O
0.50 0.50 0.00 | mb-mp-gap-000342 | P4/mmm
Cr (1a) [O][Cr]([O])([O])([O])([O])[O]
Mg (1b) [O][Mg][O].[O].[O].[O].[O]
Cd (1c) [O][Cd]([O])([O])([O])([O])[O]
Mg (1d) [O][Mg][O].[O].[O].[O].[O]
O (2e) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg]
O (2f) O1[Mg][Cr]2([Mg]1)[Cd][Cr][Cd]2
O (2g) [Mg][Cr]1([Mg])([Mg])O[Mg][Mg]1
O (2h) [Mg][Cd]([Mg])[Mg].[Mg]O[Mg]
Mg (4i) [O][Mg][O].[O].[O].[O].[O] |
KMg14O16Ti | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti O O O O O O O O O O O O O O O O | data_KMg14TiO16
_symmetry_space_group_name_H-M Pmmm
_cell_length_a 4.4
_cell_length_b 8.61
_cell_length_c 8.66
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 47
_chemical_formula_structural KMg14TiO16
_chemical_formula_sum 'K1 Mg14 Ti1 O16'
_cell_volume 327.9
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.0 0.5 0.0 1.0
Mg Mg1 4 0.0 0.25 0.26 1.0
Mg Mg2 2 0.5 0.0 0.25 1.0
Mg Mg3 2 0.5 0.25 0.5 1.0
Mg Mg4 2 0.5 0.26 0.0 1.0
Mg Mg5 2 0.5 0.5 0.25 1.0
Mg Mg6 1 0.0 0.0 0.5 1.0
Mg Mg7 1 0.0 0.5 0.5 1.0
Ti Ti8 1 0.0 0.0 0.0 1.0
O O9 4 0.5 0.25 0.25 1.0
O O10 2 0.0 0.0 0.25 1.0
O O11 2 0.0 0.22 0.0 1.0
O O12 2 0.0 0.24 0.5 1.0
O O13 2 0.0 0.5 0.27 1.0
O O14 1 0.5 0.0 0.0 1.0
O O15 1 0.5 0.0 0.5 1.0
O O16 1 0.5 0.5 0.0 1.0
O O17 1 0.5 0.5 0.5 1.0
| data_KMg14TiO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66
_cell_length_b 8.61
_cell_length_c 4.4
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg14TiO16
_chemical_formula_sum 'K1 Mg14 Ti1 O16'
_cell_volume 327.9
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.0 0.5 0.0 1.0
Mg Mg1 1 0.5 0.0 0.0 1.0
Mg Mg2 1 0.5 0.5 0.0 1.0
Mg Mg3 1 0.0 0.26 0.5 1.0
Mg Mg4 1 0.0 0.74 0.5 1.0
Mg Mg5 1 0.5 0.25 0.5 1.0
Mg Mg6 1 0.5 0.75 0.5 1.0
Mg Mg7 1 0.25 0.0 0.5 1.0
Mg Mg8 1 0.25 0.5 0.5 1.0
Mg Mg9 1 0.75 0.0 0.5 1.0
Mg Mg10 1 0.75 0.5 0.5 1.0
Mg Mg11 1 0.26 0.25 0.0 1.0
Mg Mg12 1 0.26 0.75 0.0 1.0
Mg Mg13 1 0.74 0.25 0.0 1.0
Mg Mg14 1 0.74 0.75 0.0 1.0
Ti Ti15 1 0.0 0.0 0.0 1.0
O O16 1 0.25 0.0 0.0 1.0
O O17 1 0.27 0.5 0.0 1.0
O O18 1 0.75 0.0 0.0 1.0
O O19 1 0.73 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.22 0.0 1.0
O O29 1 0.0 0.78 0.0 1.0
O O30 1 0.5 0.24 0.0 1.0
O O31 1 0.5 0.76 0.0 1.0
| K
Mg 1 6.1
Mg 2 4.3 1 45
Mg 1 3.0 3 90 2 46
Mg 1 3.0 4 88 3 -90
Mg 3 3.1 2 46 4 63
Mg 3 3.1 6 88 5 55
Mg 6 3.0 2 60 4 36
Mg 6 3.0 7 45 4 0
Mg 6 3.0 2 60 8 108
Mg 6 3.0 7 45 3 90
Mg 3 3.0 2 45 6 -90
Mg 3 3.0 7 60 9 71
Mg 3 3.0 2 45 6 90
Mg 3 3.0 7 60 11 -71
Ti 8 3.1 4 60 12 -71
O 2 2.2 16 0 12 0
O 3 1.9 12 45 13 0
O 2 2.2 14 46 10 -55
O 3 1.9 15 45 14 0
O 8 2.1 4 44 9 0
O 5 2.2 9 45 7 0
O 10 2.1 11 1 6 180
O 11 2.2 7 46 15 56
O 8 2.2 4 45 16 -55
O 5 2.1 4 0 9 -90
O 8 2.1 10 0 6 -90
O 6 2.1 7 0 9 0
O 16 1.9 4 45 12 -55
O 5 2.2 13 46 1 -63
O 2 2.1 14 44 12 0
O 15 2.1 13 2 7 -90 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti O O O O O O O O O O O O O O O O 8.66 8.61 4.4 90 90 90 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti O O O O O O O O O O O O O O O O 0 19 - o o 0 28 o o o 0 25 o o - 0 25 o o o 0 29 o o o 0 17 o o o 1 16 o o o 1 31 o - o 1 26 o o - 1 26 o o o 1 30 o o o 1 18 o o o 2 17 o o o 2 30 o o o 2 27 o o - 2 27 o o o 2 31 o o o 2 19 o o o 3 22 - o o 3 28 o o o 3 28 o o + 3 24 o o o 3 20 o o o 3 25 o o o 4 23 - o o 4 25 o o o 4 29 o o o 4 29 o o + 4 24 o + o 4 21 o o o 5 20 o o o 5 30 o o o 5 30 o o + 5 26 o o o 5 22 o o o 5 27 o o o 6 21 o o o 6 27 o o o 6 31 o o o 6 31 o o + 6 26 o + o 6 23 o o o 7 21 o - o 7 16 o o o 7 16 o o + 7 24 o o o 7 20 o o o 7 26 o o o 8 20 o o o 8 25 o o o 8 21 o o o 8 17 o o o 8 17 o o + 8 27 o o o 9 26 o o o 9 23 o - o 9 18 o o o 9 18 o o + 9 24 + o o 9 22 o o o 10 19 o o o 10 19 o o + 10 27 o o o 10 22 o o o 10 25 + o o 10 23 o o o 11 20 o o - 11 20 o o o 11 28 o o o 11 16 o o o 11 30 o o o 11 17 o o o 12 21 o o - 12 21 o o o 12 16 o + o 12 29 o o o 12 17 o o o 12 31 o o o 13 30 o o o 13 19 o o o 13 22 o o - 13 22 o o o 13 28 + o o 13 18 o o o 14 19 o o o 14 31 o o o 14 23 o o - 14 23 o o o 14 29 + o o 14 18 o + o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 28 o o o 15 16 o o o | 8.7 8.6 4.4
90 90 90
K
0.00 0.50 0.00
Mg
0.50 0.00 0.00
Mg
0.50 0.50 0.00
Mg
0.00 0.26 0.50
Mg
0.00 0.74 0.50
Mg
0.50 0.25 0.50
Mg
0.50 0.75 0.50
Mg
0.25 0.00 0.50
Mg
0.25 0.50 0.50
Mg
0.75 0.00 0.50
Mg
0.75 0.50 0.50
Mg
0.26 0.25 0.00
Mg
0.26 0.75 0.00
Mg
0.74 0.25 0.00
Mg
0.74 0.75 0.00
Ti
0.00 0.00 0.00
O
0.25 0.00 0.00
O
0.27 0.50 0.00
O
0.75 0.00 0.00
O
0.73 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.22 0.00
O
0.00 0.78 0.00
O
0.50 0.24 0.00
O
0.50 0.76 0.00 | mb-mp-gap-000346 | Pmmm
Ti (1a) [O][Ti]([O])([O])([O])([O])[O]
O (1b) O1[Mg][Mg][Ti][Mg][Mg]1.[Ti]
Mg (1c) [O][Mg][O].[O].[O].[O].[O]
O (1d) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg]
K (1e) [O][K].[O].[O].[O].[O].[O]
O (1f) O1[Mg][Mg][Mg]1.[Mg].[K].[K]
Mg (1g) [O][Mg][O].[O].[O].[O].[O]
O (1h) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg]
O (2m) [K][Mg]O[Ti]([Mg])([Mg])[Mg]
O (2n) [Mg]O[Mg][Mg][Mg].[Mg].[Mg]
Mg (2o) [O][Mg][O].[O].[O].[O].[O]
Mg (2p) [O][Mg][O].[O].[O].[O].[O]
O (2q) [Mg][Mg][Mg]O[Ti].[Mg].[Mg]
O (2r) [Mg]O[Mg][Mg][Mg].[Mg].[K]
Mg (2s) [O][Mg][O].[O].[O].[O].[O]
Mg (2t) [O][Mg][O].[O].[O].[O].[O]
Mg (4u) [O][Mg][O].[O].[O].[O].[O]
O (4v) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg] |
CrMg14O16Sn | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr Sn O O O O O O O O O O O O O O O O | data_Mg14CrSnO16
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.74
_cell_length_b 8.74
_cell_length_c 4.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Mg14CrSnO16
_chemical_formula_sum 'Mg14 Cr1 Sn1 O16'
_cell_volume 330.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.0 0.26 0.5 1.0
Mg Mg1 4 0.25 0.5 0.5 1.0
Mg Mg2 4 0.25 0.25 0.0 1.0
Mg Mg3 2 0.0 0.5 0.0 1.0
Cr Cr4 1 0.5 0.5 0.0 1.0
Sn Sn5 1 0.0 0.0 0.0 1.0
O O6 4 0.0 0.27 0.0 1.0
O O7 4 0.24 0.5 0.0 1.0
O O8 4 0.25 0.25 0.5 1.0
O O9 2 0.0 0.5 0.5 1.0
O O10 1 0.0 0.0 0.5 1.0
O O11 1 0.5 0.5 0.5 1.0
| data_Mg14CrSnO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74
_cell_length_b 8.74
_cell_length_c 4.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CrSnO16
_chemical_formula_sum 'Mg14 Cr1 Sn1 O16'
_cell_volume 330.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.5 0.0 1.0
Mg Mg1 1 0.5 0.0 0.0 1.0
Mg Mg2 1 0.0 0.26 0.5 1.0
Mg Mg3 1 0.0 0.74 0.5 1.0
Mg Mg4 1 0.5 0.25 0.5 1.0
Mg Mg5 1 0.5 0.75 0.5 1.0
Mg Mg6 1 0.26 0.0 0.5 1.0
Mg Mg7 1 0.25 0.5 0.5 1.0
Mg Mg8 1 0.74 0.0 0.5 1.0
Mg Mg9 1 0.75 0.5 0.5 1.0
Mg Mg10 1 0.25 0.25 0.0 1.0
Mg Mg11 1 0.25 0.75 0.0 1.0
Mg Mg12 1 0.75 0.25 0.0 1.0
Mg Mg13 1 0.75 0.75 0.0 1.0
Cr Cr14 1 0.5 0.5 0.0 1.0
Sn Sn15 1 0.0 0.0 0.0 1.0
O O16 1 0.27 0.0 0.0 1.0
O O17 1 0.24 0.5 0.0 1.0
O O18 1 0.73 0.0 0.0 1.0
O O19 1 0.76 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.27 0.0 1.0
O O29 1 0.0 0.73 0.0 1.0
O O30 1 0.5 0.24 0.0 1.0
O O31 1 0.5 0.76 0.0 1.0
| Mg
Mg 1 6.2
Mg 1 3.0 2 61
Mg 1 3.0 3 88 2 -126
Mg 2 3.1 3 54 1 91
Mg 4 4.4 5 46 1 -125
Mg 2 3.0 5 60 3 -37
Mg 3 3.0 4 46 1 90
Mg 2 3.0 5 60 7 -108
Mg 5 3.1 6 45 9 0
Mg 5 3.0 8 59 1 1
Mg 8 3.0 6 59 1 1
Mg 5 3.0 10 59 2 -1
Mg 6 3.0 10 59 12 -70
Cr 11 3.0 13 45 14 0
Sn 3 3.1 7 59 11 72
O 2 2.0 7 46 11 -55
O 1 2.1 11 44 12 0
O 2 2.0 9 46 13 55
O 13 2.1 14 2 10 -89
O 11 2.2 5 46 8 -54
O 12 2.2 8 46 6 -54
O 13 2.2 5 46 10 54
O 14 2.2 6 46 10 -54
O 16 2.2 3 46 7 55
O 3 2.1 4 0 1 -180
O 7 2.1 9 0 2 180
O 15 2.2 5 46 6 0
O 1 2.0 3 46 11 55
O 1 2.0 4 46 12 -55
O 2 2.1 11 44 13 0
O 14 2.1 12 2 6 -89 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr Sn O O O O O O O O O O O O O O O O 8.74 8.74 4.32 90 90 90 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr Sn O O O O O O O O O O O O O O O O 0 19 - o o 0 28 o o o 0 25 o o - 0 25 o o o 0 29 o o o 0 17 o o o 1 16 o o o 1 31 o - o 1 26 o o - 1 26 o o o 1 30 o o o 1 18 o o o 2 22 - o o 2 24 o o o 2 20 o o o 2 28 o o o 2 28 o o + 2 25 o o o 3 23 - o o 3 29 o o o 3 29 o o + 3 25 o o o 3 24 o + o 3 21 o o o 4 20 o o o 4 30 o o o 4 30 o o + 4 26 o o o 4 27 o o o 4 22 o o o 5 21 o o o 5 27 o o o 5 23 o o o 5 31 o o o 5 31 o o + 5 26 o + o 6 21 o - o 6 24 o o o 6 20 o o o 6 16 o o o 6 16 o o + 6 26 o o o 7 17 o o o 7 17 o o + 7 25 o o o 7 20 o o o 7 27 o o o 7 21 o o o 8 18 o o o 8 18 o o + 8 26 o o o 8 23 o - o 8 24 + o o 8 22 o o o 9 22 o o o 9 27 o o o 9 23 o o o 9 19 o o o 9 19 o o + 9 25 + o o 10 20 o o - 10 20 o o o 10 28 o o o 10 17 o o o 10 30 o o o 10 16 o o o 11 29 o o o 11 17 o o o 11 21 o o - 11 21 o o o 11 16 o + o 11 31 o o o 12 30 o o o 12 18 o o o 12 22 o o - 12 22 o o o 12 28 + o o 12 19 o o o 13 18 o + o 13 31 o o o 13 29 + o o 13 19 o o o 13 23 o o - 13 23 o o o 14 17 o o o 14 30 o o o 14 27 o o - 14 27 o o o 14 31 o o o 14 19 o o o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 28 o o o 15 16 o o o | 8.7 8.7 4.3
90 90 90
Mg
0.00 0.50 0.00
Mg
0.50 0.00 0.00
Mg
0.00 0.26 0.50
Mg
0.00 0.74 0.50
Mg
0.50 0.25 0.50
Mg
0.50 0.75 0.50
Mg
0.26 0.00 0.50
Mg
0.25 0.50 0.50
Mg
0.74 0.00 0.50
Mg
0.75 0.50 0.50
Mg
0.25 0.25 0.00
Mg
0.25 0.75 0.00
Mg
0.75 0.25 0.00
Mg
0.75 0.75 0.00
Cr
0.50 0.50 0.00
Sn
0.00 0.00 0.00
O
0.27 0.00 0.00
O
0.24 0.50 0.00
O
0.73 0.00 0.00
O
0.76 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.27 0.00
O
0.00 0.73 0.00
O
0.50 0.24 0.00
O
0.50 0.76 0.00 | mb-mp-gap-000349 | P4/mmm
Sn (1a) [O][Sn]([O])([O])[O].[O].[O]
O (1b) O1[Sn@]23[Mg][Sn@@]1([Mg]2)[Mg]3.[Mg]
Cr (1c) [O][Cr]([O])([O])([O])([O])[O]
O (1d) O1[Cr]234[Mg][Cr]1([Mg]2)([Mg]3)[Mg]4
O (2e) [Mg][Mg][Mg]O[Mg][Mg][Mg]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
O (4k) [Mg]O[Mg][Mg][Mg].[Mg][Mg]
O (4l) [Mg]O[Mg].[Mg][Mg][Mg].[Sn]
Mg (4m) [O][Mg][O].[O].[O].[O].[O]
O (4n) [Mg]O[Mg][Cr]1([Mg])[Mg][Mg]1
Mg (4o) [O][Mg][O].[O].[O].[O].[O] |
CoMg14NbO16 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Co O O O O O O O O O O O O O O O O | data_Mg14NbCoO16
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.62
_cell_length_b 8.62
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Mg14NbCoO16
_chemical_formula_sum 'Mg14 Nb1 Co1 O16'
_cell_volume 317.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.0 0.24 0.5 1.0
Mg Mg1 4 0.24 0.5 0.5 1.0
Mg Mg2 4 0.24 0.24 0.0 1.0
Mg Mg3 2 0.0 0.5 0.0 1.0
Nb Nb4 1 0.5 0.5 0.0 1.0
Co Co5 1 0.0 0.0 0.0 1.0
O O6 4 0.0 0.26 0.0 1.0
O O7 4 0.25 0.5 0.0 1.0
O O8 4 0.25 0.25 0.5 1.0
O O9 2 0.0 0.5 0.5 1.0
O O10 1 0.0 0.0 0.5 1.0
O O11 1 0.5 0.5 0.5 1.0
| data_Mg14NbCoO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62
_cell_length_b 8.62
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NbCoO16
_chemical_formula_sum 'Mg14 Nb1 Co1 O16'
_cell_volume 317.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.5 0.0 1.0
Mg Mg1 1 0.5 0.0 0.0 1.0
Mg Mg2 1 0.0 0.24 0.5 1.0
Mg Mg3 1 0.0 0.76 0.5 1.0
Mg Mg4 1 0.5 0.24 0.5 1.0
Mg Mg5 1 0.5 0.76 0.5 1.0
Mg Mg6 1 0.24 0.0 0.5 1.0
Mg Mg7 1 0.24 0.5 0.5 1.0
Mg Mg8 1 0.76 0.0 0.5 1.0
Mg Mg9 1 0.76 0.5 0.5 1.0
Mg Mg10 1 0.24 0.24 0.0 1.0
Mg Mg11 1 0.24 0.76 0.0 1.0
Mg Mg12 1 0.76 0.24 0.0 1.0
Mg Mg13 1 0.76 0.76 0.0 1.0
Nb Nb14 1 0.5 0.5 0.0 1.0
Co Co15 1 0.0 0.0 0.0 1.0
O O16 1 0.26 0.0 0.0 1.0
O O17 1 0.25 0.5 0.0 1.0
O O18 1 0.74 0.0 0.0 1.0
O O19 1 0.75 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.26 0.0 1.0
O O29 1 0.0 0.74 0.0 1.0
O O30 1 0.5 0.25 0.0 1.0
O O31 1 0.5 0.75 0.0 1.0
| Mg
Mg 1 6.1
Mg 1 3.1 2 59
Mg 1 3.1 3 92 2 -125
Mg 2 3.0 3 55 1 90
Mg 4 4.3 5 46 1 -126
Mg 3 3.0 5 44 2 46
Mg 1 3.0 3 60 4 53
Mg 5 3.0 2 62 7 112
Mg 5 3.2 6 45 9 0
Mg 3 3.0 7 60 1 2
Mg 4 3.0 1 60 8 73
Mg 9 3.0 2 60 5 -73
Mg 6 3.1 10 59 12 -73
Nb 6 3.1 10 59 5 -53
Co 11 3.0 3 61 7 71
O 2 2.0 11 43 7 55
O 1 2.1 8 46 15 0
O 2 2.0 13 43 9 -55
O 10 2.1 15 45 13 55
O 11 2.1 5 44 8 -52
O 12 2.1 6 44 8 52
O 13 2.1 10 44 5 -52
O 14 2.1 6 44 10 -52
O 3 2.1 7 45 16 55
O 8 2.1 1 46 4 56
O 5 2.1 2 46 9 -56
O 15 2.1 6 46 10 55
O 1 2.0 11 43 3 -55
O 1 2.0 12 43 4 55
O 2 2.1 5 46 15 0
O 6 2.1 15 45 14 55 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Co O O O O O O O O O O O O O O O O 8.62 8.62 4.27 90 90 90 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Co O O O O O O O O O O O O O O O O 0 19 - o o 0 28 o o o 0 25 o o - 0 25 o o o 0 17 o o o 0 29 o o o 1 16 o o o 1 31 o - o 1 26 o o - 1 26 o o o 1 30 o o o 1 18 o o o 2 22 - o o 2 24 o o o 2 28 o o o 2 28 o o + 2 20 o o o 2 25 o o o 3 23 - o o 3 29 o o o 3 29 o o + 3 21 o o o 3 25 o o o 3 24 o + o 4 20 o o o 4 26 o o o 4 30 o o o 4 30 o o + 4 27 o o o 4 22 o o o 5 21 o o o 5 31 o o o 5 31 o o + 5 27 o o o 5 23 o o o 5 26 o + o 6 24 o o o 6 21 o - o 6 16 o o o 6 16 o o + 6 26 o o o 6 20 o o o 7 25 o o o 7 20 o o o 7 17 o o o 7 17 o o + 7 27 o o o 7 21 o o o 8 23 o - o 8 18 o o o 8 18 o o + 8 26 o o o 8 22 o o o 8 24 + o o 9 22 o o o 9 19 o o o 9 19 o o + 9 27 o o o 9 23 o o o 9 25 + o o 10 28 o o o 10 16 o o o 10 20 o o - 10 20 o o o 10 30 o o o 10 17 o o o 11 29 o o o 11 21 o o - 11 21 o o o 11 31 o o o 11 17 o o o 11 16 o + o 12 18 o o o 12 22 o o - 12 22 o o o 12 30 o o o 12 19 o o o 12 28 + o o 13 23 o o - 13 23 o o o 13 31 o o o 13 19 o o o 13 18 o + o 13 29 + o o 14 17 o o o 14 30 o o o 14 27 o o - 14 27 o o o 14 31 o o o 14 19 o o o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 16 o o o 15 28 o o o | 8.6 8.6 4.3
90 90 90
Mg
0.00 0.50 0.00
Mg
0.50 0.00 0.00
Mg
0.00 0.24 0.50
Mg
0.00 0.76 0.50
Mg
0.50 0.24 0.50
Mg
0.50 0.76 0.50
Mg
0.24 0.00 0.50
Mg
0.24 0.50 0.50
Mg
0.76 0.00 0.50
Mg
0.76 0.50 0.50
Mg
0.24 0.24 0.00
Mg
0.24 0.76 0.00
Mg
0.76 0.24 0.00
Mg
0.76 0.76 0.00
Nb
0.50 0.50 0.00
Co
0.00 0.00 0.00
O
0.26 0.00 0.00
O
0.25 0.50 0.00
O
0.74 0.00 0.00
O
0.75 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.26 0.00
O
0.00 0.74 0.00
O
0.50 0.25 0.00
O
0.50 0.75 0.00 | mb-mp-gap-000354 | P4/mmm
Co (1a) [O][Co]([O])([O])([O])([O])[O]
O (1b) O1[Mg][Mg][Mg]1.[Mg].[Co].[Co]
Nb (1c) [O][Nb]([O])([O])([O])([O])[O]
O (1d) O1[Nb]234[Mg][Nb]1([Mg]2)([Mg]3)[Mg]4
O (2e) [Mg][Mg][Mg]O[Mg][Mg].[Mg]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
O (4k) [Mg]O[Mg][Mg][Mg].[Mg].[Mg]
O (4l) [Mg]O[Mg][Co][Mg][Mg].[Mg]
Mg (4m) [O][Mg][O].[O].[O].[O].[O]
O (4n) [Mg]1[Mg]O1.[Mg][Mg].[Mg][Nb]
Mg (4o) [O][Mg][O].[O].[O].[O].[O] |
CuMg14NbO16 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Cu O O O O O O O O O O O O O O O O | data_Mg14NbCuO16
_symmetry_space_group_name_H-M Pmmm
_cell_length_a 4.24
_cell_length_b 8.65
_cell_length_c 8.68
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 47
_chemical_formula_structural Mg14NbCuO16
_chemical_formula_sum 'Mg14 Nb1 Cu1 O16'
_cell_volume 318.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.0 0.25 0.24 1.0
Mg Mg1 2 0.5 0.0 0.23 1.0
Mg Mg2 2 0.5 0.25 0.0 1.0
Mg Mg3 2 0.5 0.26 0.5 1.0
Mg Mg4 2 0.5 0.5 0.25 1.0
Mg Mg5 1 0.0 0.5 0.0 1.0
Mg Mg6 1 0.0 0.5 0.5 1.0
Nb Nb7 1 0.0 0.0 0.5 1.0
Cu Cu8 1 0.0 0.0 0.0 1.0
O O9 4 0.5 0.25 0.25 1.0
O O10 2 0.0 0.0 0.26 1.0
O O11 2 0.0 0.26 0.5 1.0
O O12 2 0.0 0.27 0.0 1.0
O O13 2 0.0 0.5 0.25 1.0
O O14 1 0.5 0.0 0.0 1.0
O O15 1 0.5 0.0 0.5 1.0
O O16 1 0.5 0.5 0.0 1.0
O O17 1 0.5 0.5 0.5 1.0
| data_Mg14NbCuO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65
_cell_length_b 8.68
_cell_length_c 4.24
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NbCuO16
_chemical_formula_sum 'Mg14 Nb1 Cu1 O16'
_cell_volume 318.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.5 0.0 0.0 1.0
Mg Mg1 1 0.5 0.5 0.0 1.0
Mg Mg2 1 0.0 0.23 0.5 1.0
Mg Mg3 1 0.0 0.77 0.5 1.0
Mg Mg4 1 0.5 0.25 0.5 1.0
Mg Mg5 1 0.5 0.75 0.5 1.0
Mg Mg6 1 0.25 0.0 0.5 1.0
Mg Mg7 1 0.26 0.5 0.5 1.0
Mg Mg8 1 0.75 0.0 0.5 1.0
Mg Mg9 1 0.74 0.5 0.5 1.0
Mg Mg10 1 0.25 0.24 0.0 1.0
Mg Mg11 1 0.25 0.76 0.0 1.0
Mg Mg12 1 0.75 0.24 0.0 1.0
Mg Mg13 1 0.75 0.76 0.0 1.0
Nb Nb14 1 0.0 0.5 0.0 1.0
Cu Cu15 1 0.0 0.0 0.0 1.0
O O16 1 0.27 0.0 0.0 1.0
O O17 1 0.26 0.5 0.0 1.0
O O18 1 0.73 0.0 0.0 1.0
O O19 1 0.74 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.26 0.0 1.0
O O29 1 0.0 0.74 0.0 1.0
O O30 1 0.5 0.25 0.0 1.0
O O31 1 0.5 0.75 0.0 1.0
| Mg
Mg 1 4.3
Mg 1 5.2 2 67
Mg 3 4.6 2 64 1 180
Mg 1 3.0 2 45 3 -64
Mg 2 3.1 4 54 5 -91
Mg 3 3.0 1 30 5 -90
Mg 2 3.0 5 60 6 -54
Mg 1 3.0 5 61 7 -111
Mg 2 3.0 5 60 6 54
Mg 7 3.0 1 60 5 71
Mg 6 3.0 4 45 8 90
Mg 9 3.0 1 60 5 -71
Mg 6 3.0 10 61 2 -72
Nb 8 3.1 12 61 11 -54
Cu 3 2.9 11 61 7 -72
O 1 2.0 11 44 7 54
O 2 2.1 8 45 15 0
O 1 2.0 13 44 9 -54
O 2 2.1 10 45 13 -56
O 11 2.1 3 45 8 51
O 12 2.1 4 45 8 -51
O 13 2.1 10 44 5 -57
O 14 2.1 10 44 6 57
O 3 2.0 16 46 7 -56
O 15 2.1 8 46 3 56
O 1 2.1 5 45 7 -55
O 8 2.1 10 0 2 0
O 15 2.1 3 43 11 55
O 15 2.1 4 43 12 -55
O 5 2.1 2 44 13 -54
O 6 2.1 2 44 14 54 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Cu O O O O O O O O O O O O O O O O 8.65 8.68 4.24 90 90 90 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Cu O O O O O O O O O O O O O O O O 0 16 o o o 0 31 o - o 0 26 o o - 0 26 o o o 0 30 o o o 0 18 o o o 1 17 o o o 1 30 o o o 1 27 o o - 1 27 o o o 1 31 o o o 1 19 o o o 2 22 - o o 2 24 o o o 2 28 o o o 2 28 o o + 2 20 o o o 2 25 o o o 3 23 - o o 3 29 o o o 3 29 o o + 3 21 o o o 3 25 o o o 3 24 o + o 4 20 o o o 4 26 o o o 4 30 o o o 4 30 o o + 4 27 o o o 4 22 o o o 5 21 o o o 5 31 o o o 5 31 o o + 5 27 o o o 5 23 o o o 5 26 o + o 6 21 o - o 6 24 o o o 6 20 o o o 6 16 o o o 6 16 o o + 6 26 o o o 7 20 o o o 7 17 o o o 7 17 o o + 7 21 o o o 7 25 o o o 7 27 o o o 8 18 o o o 8 18 o o + 8 26 o o o 8 23 o - o 8 24 + o o 8 22 o o o 9 27 o o o 9 22 o o o 9 19 o o o 9 19 o o + 9 25 + o o 9 23 o o o 10 20 o o - 10 20 o o o 10 28 o o o 10 16 o o o 10 30 o o o 10 17 o o o 11 21 o o - 11 21 o o o 11 29 o o o 11 31 o o o 11 17 o o o 11 16 o + o 12 18 o o o 12 30 o o o 12 19 o o o 12 22 o o - 12 22 o o o 12 28 + o o 13 31 o o o 13 19 o o o 13 18 o + o 13 23 o o - 13 23 o o o 13 29 + o o 14 19 - o o 14 28 o o o 14 25 o o - 14 25 o o o 14 17 o o o 14 29 o o o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 16 o o o 15 28 o o o | 8.6 8.7 4.2
90 90 90
Mg
0.50 0.00 0.00
Mg
0.50 0.50 0.00
Mg
0.00 0.23 0.50
Mg
0.00 0.77 0.50
Mg
0.50 0.25 0.50
Mg
0.50 0.75 0.50
Mg
0.25 0.00 0.50
Mg
0.26 0.50 0.50
Mg
0.75 0.00 0.50
Mg
0.74 0.50 0.50
Mg
0.25 0.24 0.00
Mg
0.25 0.76 0.00
Mg
0.75 0.24 0.00
Mg
0.75 0.76 0.00
Nb
0.00 0.50 0.00
Cu
0.00 0.00 0.00
O
0.27 0.00 0.00
O
0.26 0.50 0.00
O
0.73 0.00 0.00
O
0.74 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.26 0.00
O
0.00 0.74 0.00
O
0.50 0.25 0.00
O
0.50 0.75 0.00 | mb-mp-gap-000355 | Pmmm
Cu (1a) [O][Cu]([O])([O])([O])([O])[O]
O (1b) [Cu][Mg][Cu]1[Mg]O[Mg]1.[Mg]
Nb (1c) [O][Nb]([O])([O])([O])([O])[O]
O (1d) O1[Nb]234[Mg][Nb]1([Mg]2)([Mg]3)[Mg]4
Mg (1e) [O][Mg][O].[O].[O].[O].[O]
O (1f) [Mg][Mg][Mg]O[Mg][Mg].[Mg]
Mg (1g) [O][Mg][O].[O].[O].[O].[O]
O (1h) [Mg][Mg]O[Mg][Mg].[Mg].[Mg]
O (2m) [Mg]O[Mg][Mg][Mg][Mg][Cu]
O (2n) [Mg]1[Mg]O1.[Mg][Mg][Nb].[Mg]
Mg (2o) [O][Mg][O].[O].[O].[O].[O]
Mg (2p) [O][Mg][O].[O].[O].[O].[O]
O (2q) [Nb]O[Mg][Cu]([Mg])([Mg])[Mg]
O (2r) [Mg]O[Mg][Mg][Mg][Mg].[Mg]
Mg (2s) [O][Mg][O].[O].[O].[O].[O]
Mg (2t) [O][Mg][O].[O].[O].[O].[O]
Mg (4u) [O][Mg][O].[O].[O].[O].[O]
O (4v) [Mg]O[Mg][Mg][Mg].[Mg][Mg] |
CaMg14O16Sn | Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sn O O O O O O O O O O O O O O O O | data_CaMg14SnO16
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.75
_cell_length_b 8.75
_cell_length_c 4.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural CaMg14SnO16
_chemical_formula_sum 'Ca1 Mg14 Sn1 O16'
_cell_volume 337.64
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.0 1.0
Mg Mg1 4 0.0 0.26 0.5 1.0
Mg Mg2 4 0.24 0.5 0.5 1.0
Mg Mg3 4 0.25 0.25 0.0 1.0
Mg Mg4 2 0.0 0.5 0.0 1.0
Sn Sn5 1 0.5 0.5 0.0 1.0
O O6 4 0.0 0.26 0.0 1.0
O O7 4 0.23 0.5 0.0 1.0
O O8 4 0.25 0.25 0.5 1.0
O O9 2 0.0 0.5 0.5 1.0
O O10 1 0.0 0.0 0.5 1.0
O O11 1 0.5 0.5 0.5 1.0
| data_CaMg14SnO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75
_cell_length_b 8.75
_cell_length_c 4.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg14SnO16
_chemical_formula_sum 'Ca1 Mg14 Sn1 O16'
_cell_volume 337.64
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.0 1.0
Mg Mg1 1 0.0 0.5 0.0 1.0
Mg Mg2 1 0.5 0.0 0.0 1.0
Mg Mg3 1 0.0 0.26 0.5 1.0
Mg Mg4 1 0.0 0.74 0.5 1.0
Mg Mg5 1 0.5 0.24 0.5 1.0
Mg Mg6 1 0.5 0.76 0.5 1.0
Mg Mg7 1 0.26 0.0 0.5 1.0
Mg Mg8 1 0.24 0.5 0.5 1.0
Mg Mg9 1 0.74 0.0 0.5 1.0
Mg Mg10 1 0.76 0.5 0.5 1.0
Mg Mg11 1 0.25 0.25 0.0 1.0
Mg Mg12 1 0.25 0.75 0.0 1.0
Mg Mg13 1 0.75 0.25 0.0 1.0
Mg Mg14 1 0.75 0.75 0.0 1.0
Sn Sn15 1 0.5 0.5 0.0 1.0
O O16 1 0.26 0.0 0.0 1.0
O O17 1 0.23 0.5 0.0 1.0
O O18 1 0.74 0.0 0.0 1.0
O O19 1 0.77 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.26 0.0 1.0
O O29 1 0.0 0.74 0.0 1.0
O O30 1 0.5 0.23 0.0 1.0
O O31 1 0.5 0.77 0.0 1.0
| Ca
Mg 1 4.4
Mg 1 4.4 2 90
Mg 2 3.1 1 46 3 -90
Mg 2 3.1 4 88 1 180
Mg 3 3.1 4 54 1 -178
Mg 5 4.4 6 47 2 -124
Mg 6 3.0 3 61 1 35
Mg 4 3.0 5 45 2 90
Mg 6 3.0 3 61 8 109
Mg 6 3.2 7 45 10 0
Mg 1 3.1 3 45 2 0
Mg 2 3.1 5 60 9 -72
Mg 3 3.1 10 60 6 72
Mg 7 3.1 11 59 13 -70
Sn 12 3.1 14 45 15 0
O 3 2.1 12 45 8 56
O 2 2.0 12 45 13 0
O 3 2.1 14 45 10 -56
O 14 2.2 15 4 11 -88
O 6 2.2 9 43 4 0
O 7 2.2 9 43 5 0
O 11 2.2 6 43 10 0
O 7 2.2 11 43 15 -56
O 1 2.2 4 45 8 55
O 9 2.1 5 45 4 0
O 6 2.1 10 45 8 0
O 16 2.2 6 46 7 0
O 2 2.1 12 45 4 -56
O 2 2.1 13 45 5 56
O 3 2.0 12 45 14 0
O 15 2.2 13 4 7 -88 | Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sn O O O O O O O O O O O O O O O O 8.75 8.75 4.41 90 90 90 | Ca Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sn O O O O O O O O O O O O O O O O 0 18 - o o 0 29 o - o 0 24 o o - 0 24 o o o 0 28 o o o 0 16 o o o 1 19 - o o 1 28 o o o 1 25 o o - 1 25 o o o 1 29 o o o 1 17 o o o 2 16 o o o 2 31 o - o 2 26 o o - 2 26 o o o 2 30 o o o 2 18 o o o 3 22 - o o 3 24 o o o 3 20 o o o 3 28 o o o 3 28 o o + 3 25 o o o 4 23 - o o 4 29 o o o 4 29 o o + 4 25 o o o 4 24 o + o 4 21 o o o 5 20 o o o 5 30 o o o 5 30 o o + 5 26 o o o 5 27 o o o 5 22 o o o 6 21 o o o 6 27 o o o 6 23 o o o 6 31 o o o 6 31 o o + 6 26 o + o 7 21 o - o 7 24 o o o 7 20 o o o 7 16 o o o 7 16 o o + 7 26 o o o 8 17 o o o 8 17 o o + 8 25 o o o 8 20 o o o 8 27 o o o 8 21 o o o 9 18 o o o 9 18 o o + 9 26 o o o 9 23 o - o 9 24 + o o 9 22 o o o 10 22 o o o 10 27 o o o 10 23 o o o 10 19 o o o 10 19 o o + 10 25 + o o 11 28 o o o 11 17 o o o 11 30 o o o 11 16 o o o 11 20 o o - 11 20 o o o 12 29 o o o 12 17 o o o 12 21 o o - 12 21 o o o 12 16 o + o 12 31 o o o 13 30 o o o 13 18 o o o 13 22 o o - 13 22 o o o 13 28 + o o 13 19 o o o 14 23 o o - 14 23 o o o 14 18 o + o 14 31 o o o 14 29 + o o 14 19 o o o 15 17 o o o 15 30 o o o 15 27 o o - 15 27 o o o 15 31 o o o 15 19 o o o | 8.7 8.7 4.4
90 90 90
Ca
0.00 0.00 0.00
Mg
0.00 0.50 0.00
Mg
0.50 0.00 0.00
Mg
0.00 0.26 0.50
Mg
0.00 0.74 0.50
Mg
0.50 0.24 0.50
Mg
0.50 0.76 0.50
Mg
0.26 0.00 0.50
Mg
0.24 0.50 0.50
Mg
0.74 0.00 0.50
Mg
0.76 0.50 0.50
Mg
0.25 0.25 0.00
Mg
0.25 0.75 0.00
Mg
0.75 0.25 0.00
Mg
0.75 0.75 0.00
Sn
0.50 0.50 0.00
O
0.26 0.00 0.00
O
0.23 0.50 0.00
O
0.74 0.00 0.00
O
0.77 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.26 0.00
O
0.00 0.74 0.00
O
0.50 0.23 0.00
O
0.50 0.77 0.00 | mb-mp-gap-000360 | P4/mmm
Ca (1a) [O][Ca][O].[O].[O].[O].[O]
O (1b) [Ca]1O[Ca][Mg]1.[Mg].[Mg].[Mg]
Sn (1c) [O][Sn]([O])([O])[O].[O].[O]
O (1d) O1[Sn@]23[Mg][Sn@@]1([Mg]2)[Mg]3.[Mg]
O (2e) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
O (4k) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg]
O (4l) [Mg][Mg]O[Mg][Ca][Mg][Mg]
Mg (4m) [O][Mg][O].[O].[O].[O].[O]
O (4n) [Mg][Mg]O[Mg][Sn][Mg][Mg]
Mg (4o) [O][Mg][O].[O].[O].[O].[O] |
CAlMg30O32 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Mg30AlCO32
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.54
_cell_length_b 8.54
_cell_length_c 8.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Mg30AlCO32
_chemical_formula_sum 'Mg30 Al1 C1 O32'
_cell_volume 616.39
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 8 0.0 0.25 0.25 1.0
Mg Mg1 8 0.25 0.5 0.25 1.0
Mg Mg2 4 0.25 0.25 0.5 1.0
Mg Mg3 4 0.25 0.25 0.0 1.0
Mg Mg4 2 0.0 0.5 0.0 1.0
Mg Mg5 2 0.0 0.5 0.5 1.0
Mg Mg6 1 0.0 0.0 0.5 1.0
Mg Mg7 1 0.5 0.5 0.5 1.0
Al Al8 1 0.0 0.0 0.0 1.0
C C9 1 0.5 0.5 0.0 1.0
O O10 8 0.25 0.25 0.25 1.0
O O11 4 0.0 0.23 0.0 1.0
O O12 4 0.0 0.25 0.5 1.0
O O13 4 0.0 0.5 0.25 1.0
O O14 4 0.23 0.5 0.0 1.0
O O15 4 0.25 0.5 0.5 1.0
O O16 2 0.0 0.0 0.24 1.0
O O17 2 0.5 0.5 0.25 1.0
| data_Mg30AlCO32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46
_cell_length_b 8.54
_cell_length_c 8.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg30AlCO32
_chemical_formula_sum 'Mg30 Al1 C1 O32'
_cell_volume 616.39
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.5 1.0
Mg Mg1 1 0.0 0.5 0.0 1.0
Mg Mg2 1 0.5 0.0 0.0 1.0
Mg Mg3 1 0.5 0.0 0.5 1.0
Mg Mg4 1 0.5 0.5 0.0 1.0
Mg Mg5 1 0.5 0.5 0.5 1.0
Mg Mg6 1 0.0 0.25 0.25 1.0
Mg Mg7 1 0.0 0.25 0.75 1.0
Mg Mg8 1 0.0 0.75 0.25 1.0
Mg Mg9 1 0.0 0.75 0.75 1.0
Mg Mg10 1 0.5 0.25 0.25 1.0
Mg Mg11 1 0.5 0.25 0.75 1.0
Mg Mg12 1 0.5 0.75 0.25 1.0
Mg Mg13 1 0.5 0.75 0.75 1.0
Mg Mg14 1 0.25 0.0 0.25 1.0
Mg Mg15 1 0.25 0.0 0.75 1.0
Mg Mg16 1 0.25 0.5 0.25 1.0
Mg Mg17 1 0.25 0.5 0.75 1.0
Mg Mg18 1 0.75 0.0 0.25 1.0
Mg Mg19 1 0.75 0.0 0.75 1.0
Mg Mg20 1 0.75 0.5 0.25 1.0
Mg Mg21 1 0.75 0.5 0.75 1.0
Mg Mg22 1 0.25 0.25 0.0 1.0
Mg Mg23 1 0.25 0.25 0.5 1.0
Mg Mg24 1 0.25 0.75 0.0 1.0
Mg Mg25 1 0.25 0.75 0.5 1.0
Mg Mg26 1 0.75 0.25 0.0 1.0
Mg Mg27 1 0.75 0.25 0.5 1.0
Mg Mg28 1 0.75 0.75 0.0 1.0
Mg Mg29 1 0.75 0.75 0.5 1.0
Al Al30 1 0.0 0.0 0.0 1.0
C C31 1 0.0 0.5 0.5 1.0
O O32 1 0.24 0.0 0.0 1.0
O O33 1 0.25 0.0 0.5 1.0
O O34 1 0.25 0.5 0.0 1.0
O O35 1 0.25 0.5 0.5 1.0
O O36 1 0.76 0.0 0.0 1.0
O O37 1 0.75 0.0 0.5 1.0
O O38 1 0.75 0.5 0.0 1.0
O O39 1 0.75 0.5 0.5 1.0
O O40 1 0.25 0.25 0.25 1.0
O O41 1 0.25 0.25 0.75 1.0
O O42 1 0.25 0.75 0.25 1.0
O O43 1 0.25 0.75 0.75 1.0
O O44 1 0.75 0.25 0.25 1.0
O O45 1 0.75 0.25 0.75 1.0
O O46 1 0.75 0.75 0.25 1.0
O O47 1 0.75 0.75 0.75 1.0
O O48 1 0.0 0.0 0.23 1.0
O O49 1 0.0 0.0 0.77 1.0
O O50 1 0.0 0.5 0.23 1.0
O O51 1 0.0 0.5 0.77 1.0
O O52 1 0.5 0.0 0.25 1.0
O O53 1 0.5 0.0 0.75 1.0
O O54 1 0.5 0.5 0.25 1.0
O O55 1 0.5 0.5 0.75 1.0
O O56 1 0.0 0.23 0.0 1.0
O O57 1 0.0 0.23 0.5 1.0
O O58 1 0.0 0.77 0.0 1.0
O O59 1 0.0 0.77 0.5 1.0
O O60 1 0.5 0.25 0.0 1.0
O O61 1 0.5 0.25 0.5 1.0
O O62 1 0.5 0.75 0.0 1.0
O O63 1 0.5 0.75 0.5 1.0
| Mg
Mg 1 6.0
Mg 1 6.0 2 60
Mg 1 4.2 3 45 2 -125
Mg 2 4.2 3 45 4 90
Mg 4 4.3 5 45 1 -90
Mg 2 3.0 1 1 6 -54
Mg 1 3.0 7 88 6 55
Mg 2 3.0 7 88 6 -55
Mg 9 4.2 8 45 6 -90
Mg 6 3.0 4 45 5 0
Mg 6 3.0 4 45 8 64
Mg 6 3.0 5 45 9 -64
Mg 6 3.0 10 55 13 90
Mg 1 3.0 4 45 11 45
Mg 1 3.0 4 45 12 -45
Mg 7 3.0 9 45 2 89
Mg 8 3.0 10 45 6 27
Mg 4 3.0 11 60 3 55
Mg 4 3.0 12 60 16 -109
Mg 6 3.0 11 60 13 -55
Mg 6 3.0 12 60 14 55
Mg 2 3.0 5 45 11 -45
Mg 7 3.0 8 45 17 46
Mg 2 3.0 5 45 13 45
Mg 9 3.0 10 45 18 -46
Mg 5 3.0 11 60 3 -55
Mg 21 3.0 22 45 6 -90
Mg 5 3.0 13 60 21 -71
Mg 21 3.0 22 45 6 90
Al 15 3.0 23 60 7 72
C 7 3.0 9 45 8 0
O 31 2.0 15 45 23 55
O 4 2.1 15 45 16 0
O 5 2.1 23 45 25 0
O 6 2.1 17 45 18 0
O 19 2.1 27 45 3 58
O 4 2.1 19 45 20 0
O 5 2.1 27 45 29 0
O 6 2.1 21 45 22 0
O 7 2.1 11 1 24 -135
O 8 2.1 12 1 18 -135
O 9 2.1 13 1 17 -135
O 10 2.1 14 1 18 135
O 11 2.1 21 45 28 -55
O 12 2.1 22 45 28 55
O 13 2.1 21 45 30 55
O 14 2.1 22 45 30 -55
O 31 2.0 15 45 7 -55
O 16 2.1 8 46 1 -61
O 2 2.0 17 44 7 54
O 18 2.1 8 45 10 8
O 3 2.1 15 45 19 0
O 16 2.1 20 1 12 -90
O 11 2.1 13 0 5 0
O 12 2.1 14 0 6 180
O 31 2.0 23 45 7 55
O 1 2.0 24 44 7 -54
O 25 2.1 9 46 2 61
O 26 2.1 9 45 10 -8
O 3 2.1 23 45 27 0
O 11 2.1 12 0 4 0
O 25 2.1 29 1 13 90
O 14 2.1 13 0 6 180 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.46 8.54 8.54 90 90 90 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 37 - o o 0 59 o - o 0 48 o o o 0 57 o o o 0 49 o o o 0 33 o o o 1 38 - o o 1 56 o o o 1 51 o o - 1 58 o o o 1 50 o o o 1 34 o o o 2 32 o o o 2 62 o - o 2 53 o o - 2 60 o o o 2 52 o o o 2 36 o o o 3 33 o o o 3 63 o - o 3 52 o o o 3 61 o o o 3 53 o o o 3 37 o o o 4 34 o o o 4 60 o o o 4 55 o o - 4 62 o o o 4 54 o o o 4 38 o o o 5 35 o o o 5 61 o o o 5 54 o o o 5 63 o o o 5 55 o o o 5 39 o o o 6 44 - o o 6 56 o o o 6 48 o o o 6 40 o o o 6 57 o o o 6 50 o o o 7 45 - o o 7 57 o o o 7 56 o o + 7 49 o o o 7 41 o o o 7 51 o o o 8 46 - o o 8 50 o o o 8 48 o + o 8 58 o o o 8 42 o o o 8 59 o o o 9 47 - o o 9 51 o o o 9 59 o o o 9 49 o + o 9 58 o o + 9 43 o o o 10 40 o o o 10 60 o o o 10 52 o o o 10 44 o o o 10 61 o o o 10 54 o o o 11 41 o o o 11 61 o o o 11 60 o o + 11 53 o o o 11 45 o o o 11 55 o o o 12 42 o o o 12 54 o o o 12 52 o + o 12 62 o o o 12 46 o o o 12 63 o o o 13 43 o o o 13 55 o o o 13 63 o o o 13 53 o + o 13 62 o o + 13 47 o o o 14 42 o - o 14 48 o o o 14 40 o o o 14 32 o o o 14 52 o o o 14 33 o o o 15 43 o - o 15 32 o o + 15 49 o o o 15 41 o o o 15 33 o o o 15 53 o o o 16 50 o o o 16 40 o o o 16 54 o o o 16 42 o o o 16 34 o o o 16 35 o o o 17 51 o o o 17 41 o o o 17 35 o o o 17 34 o o + 17 55 o o o 17 43 o o o 18 52 o o o 18 37 o o o 18 46 o - o 18 48 + o o 18 44 o o o 18 36 o o o 19 37 o o o 19 53 o o o 19 47 o - o 19 49 + o o 19 36 o o + 19 45 o o o 20 44 o o o 20 54 o o o 20 46 o o o 20 38 o o o 20 39 o o o 20 50 + o o 21 45 o o o 21 39 o o o 21 38 o o + 21 55 o o o 21 47 o o o 21 51 + o o 22 41 o o - 22 56 o o o 22 40 o o o 22 32 o o o 22 60 o o o 22 34 o o o 23 57 o o o 23 40 o o o 23 61 o o o 23 41 o o o 23 33 o o o 23 35 o o o 24 43 o o - 24 32 o + o 24 58 o o o 24 42 o o o 24 34 o o o 24 62 o o o 25 59 o o o 25 35 o o o 25 42 o o o 25 33 o + o 25 63 o o o 25 43 o o o 26 60 o o o 26 38 o o o 26 45 o o - 26 56 + o o 26 44 o o o 26 36 o o o 27 44 o o o 27 61 o o o 27 45 o o o 27 37 o o o 27 39 o o o 27 57 + o o 28 38 o o o 28 62 o o o 28 47 o o - 28 58 + o o 28 36 o + o 28 46 o o o 29 39 o o o 29 46 o o o 29 37 o + o 29 63 o o o 29 47 o o o 29 59 + o o 30 36 - o o 30 58 o - o 30 49 o o - 30 56 o o o 30 48 o o o 30 32 o o o 31 39 - o o 31 57 o o o 31 50 o o o 31 59 o o o 31 51 o o o 31 35 o o o | 8.5 8.5 8.5
90 90 90
Mg
0.00 0.00 0.50
Mg
0.00 0.50 0.00
Mg
0.50 0.00 0.00
Mg
0.50 0.00 0.50
Mg
0.50 0.50 0.00
Mg
0.50 0.50 0.50
Mg
0.00 0.25 0.25
Mg
0.00 0.25 0.75
Mg
0.00 0.75 0.25
Mg
0.00 0.75 0.75
Mg
0.50 0.25 0.25
Mg
0.50 0.25 0.75
Mg
0.50 0.75 0.25
Mg
0.50 0.75 0.75
Mg
0.25 0.00 0.25
Mg
0.25 0.00 0.75
Mg
0.25 0.50 0.25
Mg
0.25 0.50 0.75
Mg
0.75 0.00 0.25
Mg
0.75 0.00 0.75
Mg
0.75 0.50 0.25
Mg
0.75 0.50 0.75
Mg
0.25 0.25 0.00
Mg
0.25 0.25 0.50
Mg
0.25 0.75 0.00
Mg
0.25 0.75 0.50
Mg
0.75 0.25 0.00
Mg
0.75 0.25 0.50
Mg
0.75 0.75 0.00
Mg
0.75 0.75 0.50
Al
0.00 0.00 0.00
C
0.00 0.50 0.50
O
0.24 0.00 0.00
O
0.25 0.00 0.50
O
0.25 0.50 0.00
O
0.25 0.50 0.50
O
0.76 0.00 0.00
O
0.75 0.00 0.50
O
0.75 0.50 0.00
O
0.75 0.50 0.50
O
0.25 0.25 0.25
O
0.25 0.25 0.75
O
0.25 0.75 0.25
O
0.25 0.75 0.75
O
0.75 0.25 0.25
O
0.75 0.25 0.75
O
0.75 0.75 0.25
O
0.75 0.75 0.75
O
0.00 0.00 0.23
O
0.00 0.00 0.77
O
0.00 0.50 0.23
O
0.00 0.50 0.77
O
0.50 0.00 0.25
O
0.50 0.00 0.75
O
0.50 0.50 0.25
O
0.50 0.50 0.75
O
0.00 0.23 0.00
O
0.00 0.23 0.50
O
0.00 0.77 0.00
O
0.00 0.77 0.50
O
0.50 0.25 0.00
O
0.50 0.25 0.50
O
0.50 0.75 0.00
O
0.50 0.75 0.50 | mb-mp-gap-000363 | P4/mmm
Al (1a) [O][Al]([O])([O])([O])([O])[O]
Mg (1b) [O][Mg][O].[O].[O].[O].[O]
C (1c) [C].[O].[O].[O].[O].[O].[O]
Mg (1d) [O][Mg][O].[O].[O].[O].[O]
Mg (2e) [O][Mg][O].[O].[O].[O].[O]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
O (2g) [Mg]O[Al]([Mg][Mg])([Mg])[Mg]
O (2h) [Mg]O[Mg][Mg][Mg][Mg].[C]
O (4i) O1[Mg][Mg][Mg][Mg]1.[Mg].[Mg]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
Mg (4k) [O][Mg][O].[O].[O].[O].[O]
O (4l) [Mg][Mg][Mg][Mg]O[Al].[Mg]
O (4m) [Mg]O[Mg][Mg][Mg][Mg].[Mg]
O (4n) [Mg]O[Mg][Mg][Mg][Mg].[C]
O (4o) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg]
O (8r) [Mg][Mg][Mg]O[Mg][Mg][Mg]
Mg (8s) [O][Mg][O].[O].[O].[O].[O]
Mg (8t) [O][Mg][O].[O].[O].[O].[O] |
Bi4Mg12 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi | data_Mg3Bi
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 7.44
_cell_length_b 7.44
_cell_length_c 7.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural Mg3Bi
_chemical_formula_sum 'Mg12 Bi4'
_cell_volume 412.59
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 8 0.25 0.25 0.25 1.0
Mg Mg1 4 0.0 0.0 0.0 1.0
Bi Bi2 4 0.0 0.0 0.5 1.0
| data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44
_cell_length_b 7.44
_cell_length_c 7.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Bi
_chemical_formula_sum 'Mg12 Bi4'
_cell_volume 412.59
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.0 1.0
Mg Mg1 1 0.25 0.25 0.25 1.0
Mg Mg2 1 0.25 0.25 0.75 1.0
Mg Mg3 1 0.0 0.5 0.5 1.0
Mg Mg4 1 0.25 0.75 0.75 1.0
Mg Mg5 1 0.25 0.75 0.25 1.0
Mg Mg6 1 0.5 0.0 0.5 1.0
Mg Mg7 1 0.75 0.25 0.75 1.0
Mg Mg8 1 0.75 0.25 0.25 1.0
Mg Mg9 1 0.5 0.5 0.0 1.0
Mg Mg10 1 0.75 0.75 0.25 1.0
Mg Mg11 1 0.75 0.75 0.75 1.0
Bi Bi12 1 0.5 0.0 0.0 1.0
Bi Bi13 1 0.5 0.5 0.5 1.0
Bi Bi14 1 0.0 0.0 0.5 1.0
Bi Bi15 1 0.0 0.5 0.0 1.0
| Mg
Mg 1 3.2
Mg 2 3.7 1 125
Mg 2 3.2 3 55 1 90
Mg 4 3.2 3 71 2 -120
Mg 4 3.2 2 71 5 60
Mg 2 3.2 3 55 1 -90
Mg 7 3.2 3 71 2 120
Mg 7 3.2 2 71 8 -60
Mg 2 3.2 6 55 9 -45
Mg 10 3.2 9 71 6 60
Mg 8 3.7 11 45 5 -55
Bi 9 3.2 2 55 1 0
Bi 2 3.2 3 55 5 45
Bi 2 3.2 3 55 1 0
Bi 2 3.2 6 55 1 0 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi 7.44 7.44 7.44 90 90 90 | Bi Mg Mg Mg 0 2 o o o 0 2 o o - 0 2 o - o 0 2 - o o 0 3 + o o 0 3 o + o 0 3 o o + 0 3 o o o 0 1 + + o 0 1 + o + 0 1 o + + 0 1 + o o 0 1 o + o 0 1 o o + 1 3 o o o 1 3 o o - 1 3 o - o 1 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 2 - - - 2 3 + + o 2 3 + o + 2 3 o + + 2 3 + o o 2 3 o + o 2 3 o o + | 7.4 7.4 7.4
90 90 90
Mg
0.00 0.00 0.00
Mg
0.25 0.25 0.25
Mg
0.25 0.25 0.75
Mg
0.00 0.50 0.50
Mg
0.25 0.75 0.75
Mg
0.25 0.75 0.25
Mg
0.50 0.00 0.50
Mg
0.75 0.25 0.75
Mg
0.75 0.25 0.25
Mg
0.50 0.50 0.00
Mg
0.75 0.75 0.25
Mg
0.75 0.75 0.75
Bi
0.50 0.00 0.00
Bi
0.50 0.50 0.50
Bi
0.00 0.00 0.50
Bi
0.00 0.50 0.00 | mb-mp-gap-000364 | Fm-3m
Mg (4a) [Mg][Mg][Bi][Mg][Bi]([Mg][Bi][Mg])[Mg][Bi][Mg][Bi][Mg][Bi][Mg]
Bi (4b) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Bi]1[Mg][Mg][Mg]1
Mg (8c) [Mg][Mg][Mg][Mg][Mg][Bi][Mg][Bi][Mg][Bi].[Mg][Mg][Mg][Mg][Bi] |
Bi4Mg8 | Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi | data_Mg2Bi
_symmetry_space_group_name_H-M C2/m
_cell_length_a 12.99
_cell_length_b 3.36
_cell_length_c 7.54
_cell_angle_alpha 90.0
_cell_angle_beta 106.9
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Mg2Bi
_chemical_formula_sum 'Mg8 Bi4'
_cell_volume 314.94
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.03 0.0 0.82 1.0
Mg Mg1 4 0.19 0.5 0.13 1.0
Bi Bi2 4 0.13 0.5 0.53 1.0
| data_Mg2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.99
_cell_length_b 3.36
_cell_length_c 7.54
_cell_angle_alpha 90.0
_cell_angle_beta 106.9
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Bi
_chemical_formula_sum 'Mg8 Bi4'
_cell_volume 314.94
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.19 0.5 0.13 1.0
Mg Mg1 1 0.47 0.5 0.18 1.0
Mg Mg2 1 0.03 0.0 0.82 1.0
Mg Mg3 1 0.31 0.0 0.87 1.0
Mg Mg4 1 0.69 0.0 0.13 1.0
Mg Mg5 1 0.97 0.0 0.18 1.0
Mg Mg6 1 0.53 0.5 0.82 1.0
Mg Mg7 1 0.81 0.5 0.87 1.0
Bi Bi8 1 0.37 0.0 0.47 1.0
Bi Bi9 1 0.13 0.5 0.53 1.0
Bi Bi10 1 0.87 0.5 0.47 1.0
Bi Bi11 1 0.63 0.0 0.53 1.0
| Mg
Mg 1 3.5
Mg 1 6.4 2 119
Mg 3 3.5 1 61 2 0
Mg 2 3.4 1 148 4 95
Mg 5 3.5 2 148 1 180
Mg 4 3.4 2 45 1 -145
Mg 7 3.5 5 61 2 -145
Bi 7 3.3 4 59 2 -13
Bi 1 3.3 3 16 4 -76
Bi 8 3.3 6 16 5 -76
Bi 2 3.3 5 59 9 34 | Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi 12.99 3.36 7.54 90 106 90 | Bi Bi Mg Mg Mg Mg 0 2 + o o 0 2 o o o 0 1 + o o 0 1 o o o 0 1 o - o 0 5 o o o 0 3 + o o 0 3 o o o 0 0 + o o 0 4 o - o 0 4 - - o 1 3 + + o 1 3 o + o 1 4 o o o 1 4 - o o 1 1 + o o 1 5 o o o 1 5 - o o 1 2 o o o 2 4 o o + 2 4 - o + 2 3 + + o 2 3 o + o 2 3 o o o 2 5 o o + 2 5 - o + 2 2 + o o 3 5 o o + 3 5 - o + 3 3 + o o 3 4 - - + 4 5 + + o 4 5 o + o 4 5 o o o 4 4 + o o 5 5 + o o | 13.0 3.4 7.5
90 106 90
Mg
0.19 0.50 0.13
Mg
0.47 0.50 0.18
Mg
0.03 0.00 0.82
Mg
0.31 0.00 0.87
Mg
0.69 0.00 0.13
Mg
0.97 0.00 0.18
Mg
0.53 0.50 0.82
Mg
0.81 0.50 0.87
Bi
0.37 0.00 0.47
Bi
0.13 0.50 0.53
Bi
0.87 0.50 0.47
Bi
0.63 0.00 0.53 | mb-mp-gap-000365 | C2/m
Bi (4i) [Bi][Mg][Bi]([Mg][Bi])[Mg].[Mg][Bi][Bi][Mg].[Mg][Bi][Mg]
Mg (4i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Bi][Mg][Mg][Mg]1.[Bi][Bi].[Mg]
Mg (4i) [Mg][Mg][Mg][Bi]([Bi][Bi][Bi]1[Mg][Mg][Mg][Mg][Mg]1)[Mg] |
CMg30NaO32 | Na Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_NaMg30CO32
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.53
_cell_length_b 8.53
_cell_length_c 8.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural NaMg30CO32
_chemical_formula_sum 'Na1 Mg30 C1 O32'
_cell_volume 614.93
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.0 0.0 0.0 1.0
Mg Mg1 8 0.0 0.25 0.25 1.0
Mg Mg2 8 0.25 0.5 0.25 1.0
Mg Mg3 4 0.25 0.25 0.5 1.0
Mg Mg4 4 0.25 0.25 0.0 1.0
Mg Mg5 2 0.0 0.5 0.0 1.0
Mg Mg6 2 0.0 0.5 0.5 1.0
Mg Mg7 1 0.5 0.5 0.0 1.0
Mg Mg8 1 0.5 0.5 0.5 1.0
C C9 1 0.0 0.0 0.5 1.0
O O10 8 0.25 0.25 0.25 1.0
O O11 4 0.0 0.25 0.5 1.0
O O12 4 0.0 0.26 0.0 1.0
O O13 4 0.0 0.5 0.25 1.0
O O14 4 0.25 0.5 0.5 1.0
O O15 4 0.25 0.5 0.0 1.0
O O16 2 0.0 0.0 0.29 1.0
O O17 2 0.5 0.5 0.25 1.0
| data_NaMg30CO32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53
_cell_length_b 8.53
_cell_length_c 8.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg30CO32
_chemical_formula_sum 'Na1 Mg30 C1 O32'
_cell_volume 614.93
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.0 0.0 0.0 1.0
Mg Mg1 1 0.0 0.5 0.0 1.0
Mg Mg2 1 0.0 0.5 0.5 1.0
Mg Mg3 1 0.5 0.0 0.0 1.0
Mg Mg4 1 0.5 0.0 0.5 1.0
Mg Mg5 1 0.5 0.5 0.0 1.0
Mg Mg6 1 0.5 0.5 0.5 1.0
Mg Mg7 1 0.0 0.25 0.25 1.0
Mg Mg8 1 0.0 0.25 0.75 1.0
Mg Mg9 1 0.0 0.75 0.25 1.0
Mg Mg10 1 0.0 0.75 0.75 1.0
Mg Mg11 1 0.5 0.25 0.25 1.0
Mg Mg12 1 0.5 0.25 0.75 1.0
Mg Mg13 1 0.5 0.75 0.25 1.0
Mg Mg14 1 0.5 0.75 0.75 1.0
Mg Mg15 1 0.25 0.0 0.25 1.0
Mg Mg16 1 0.25 0.0 0.75 1.0
Mg Mg17 1 0.25 0.5 0.25 1.0
Mg Mg18 1 0.25 0.5 0.75 1.0
Mg Mg19 1 0.75 0.0 0.25 1.0
Mg Mg20 1 0.75 0.0 0.75 1.0
Mg Mg21 1 0.75 0.5 0.25 1.0
Mg Mg22 1 0.75 0.5 0.75 1.0
Mg Mg23 1 0.25 0.25 0.0 1.0
Mg Mg24 1 0.25 0.25 0.5 1.0
Mg Mg25 1 0.25 0.75 0.0 1.0
Mg Mg26 1 0.25 0.75 0.5 1.0
Mg Mg27 1 0.75 0.25 0.0 1.0
Mg Mg28 1 0.75 0.25 0.5 1.0
Mg Mg29 1 0.75 0.75 0.0 1.0
Mg Mg30 1 0.75 0.75 0.5 1.0
C C31 1 0.0 0.0 0.5 1.0
O O32 1 0.26 0.0 0.0 1.0
O O33 1 0.25 0.0 0.5 1.0
O O34 1 0.25 0.5 0.0 1.0
O O35 1 0.25 0.5 0.5 1.0
O O36 1 0.74 0.0 0.0 1.0
O O37 1 0.75 0.0 0.5 1.0
O O38 1 0.75 0.5 0.0 1.0
O O39 1 0.75 0.5 0.5 1.0
O O40 1 0.25 0.25 0.25 1.0
O O41 1 0.25 0.25 0.75 1.0
O O42 1 0.25 0.75 0.25 1.0
O O43 1 0.25 0.75 0.75 1.0
O O44 1 0.75 0.25 0.25 1.0
O O45 1 0.75 0.25 0.75 1.0
O O46 1 0.75 0.75 0.25 1.0
O O47 1 0.75 0.75 0.75 1.0
O O48 1 0.0 0.0 0.29 1.0
O O49 1 0.0 0.0 0.71 1.0
O O50 1 0.0 0.5 0.25 1.0
O O51 1 0.0 0.5 0.75 1.0
O O52 1 0.5 0.0 0.25 1.0
O O53 1 0.5 0.0 0.75 1.0
O O54 1 0.5 0.5 0.25 1.0
O O55 1 0.5 0.5 0.75 1.0
O O56 1 0.0 0.26 0.0 1.0
O O57 1 0.0 0.25 0.5 1.0
O O58 1 0.0 0.74 0.0 1.0
O O59 1 0.0 0.75 0.5 1.0
O O60 1 0.5 0.25 0.0 1.0
O O61 1 0.5 0.25 0.5 1.0
O O62 1 0.5 0.75 0.0 1.0
O O63 1 0.5 0.75 0.5 1.0
| Na
Mg 1 4.3
Mg 2 4.2 1 90
Mg 1 4.3 2 90 3 -90
Mg 4 4.2 1 90 3 45
Mg 2 4.3 4 45 3 90
Mg 6 4.2 3 45 5 -55
Mg 3 3.0 2 45 1 0
Mg 3 3.0 8 90 7 -90
Mg 3 3.0 2 45 8 -180
Mg 3 3.0 10 90 9 -90
Mg 4 3.0 6 45 5 0
Mg 5 3.0 7 45 12 180
Mg 6 3.0 7 45 10 64
Mg 7 3.0 14 90 11 -55
Mg 5 3.0 4 45 12 90
Mg 5 3.0 13 60 9 -35
Mg 2 3.0 6 45 3 0
Mg 3 3.0 7 45 9 45
Mg 5 3.0 4 45 12 -90
Mg 5 3.0 13 60 20 70
Mg 6 3.0 7 45 12 -90
Mg 7 3.0 13 60 15 55
Mg 8 3.0 16 60 1 -71
Mg 8 3.0 9 45 16 -44
Mg 10 3.0 18 60 14 54
Mg 11 3.0 10 45 3 91
Mg 20 3.0 22 45 12 90
Mg 21 3.0 20 45 5 -91
Mg 22 3.0 14 60 6 71
Mg 14 3.0 15 45 23 -45
C 25 3.0 8 60 9 55
O 4 2.0 16 45 24 -54
O 32 2.1 16 45 17 0
O 18 2.1 6 45 24 -55
O 3 2.1 18 45 19 0
O 4 2.0 20 45 28 54
O 20 2.1 21 1 29 89
O 22 2.1 6 45 28 55
O 23 2.1 22 0 7 180
O 25 2.1 24 0 8 -134
O 25 2.1 9 45 17 -54
O 27 2.1 26 0 10 134
O 27 2.1 11 45 19 -55
O 29 2.1 28 0 20 -134
O 29 2.1 21 45 13 55
O 31 2.1 30 0 14 45
O 31 2.1 15 45 23 -55
O 32 1.8 8 45 16 -55
O 32 1.8 9 45 17 55
O 3 2.1 10 45 8 0
O 3 2.1 11 45 9 0
O 5 2.1 20 45 16 0
O 5 2.1 21 45 17 0
O 7 2.1 6 0 12 0
O 7 2.1 13 45 15 0
O 2 2.0 8 45 24 54
O 32 2.1 8 45 9 0
O 2 2.0 10 45 26 -54
O 10 2.1 11 1 27 -89
O 12 2.1 6 45 24 55
O 5 2.1 12 45 13 0
O 14 2.1 6 45 30 55
O 15 2.1 14 0 7 180 | Na Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.53 8.53 8.46 90 90 90 | Na Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg C O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 36 - o o 0 58 o - o 0 49 o o - 0 56 o o o 0 48 o o o 0 32 o o o 1 38 - o o 1 56 o o o 1 51 o o - 1 58 o o o 1 50 o o o 1 34 o o o 2 39 - o o 2 57 o o o 2 50 o o o 2 59 o o o 2 51 o o o 2 35 o o o 3 32 o o o 3 62 o - o 3 53 o o - 3 52 o o o 3 36 o o o 3 60 o o o 4 33 o o o 4 63 o - o 4 52 o o o 4 61 o o o 4 53 o o o 4 37 o o o 5 34 o o o 5 60 o o o 5 55 o o - 5 54 o o o 5 38 o o o 5 62 o o o 6 35 o o o 6 61 o o o 6 54 o o o 6 63 o o o 6 55 o o o 6 39 o o o 7 44 - o o 7 57 o o o 7 48 o o o 7 40 o o o 7 56 o o o 7 50 o o o 8 45 - o o 8 57 o o o 8 49 o o o 8 41 o o o 8 51 o o o 8 56 o o + 9 46 - o o 9 58 o o o 9 50 o o o 9 48 o + o 9 59 o o o 9 42 o o o 10 47 - o o 10 51 o o o 10 58 o o + 10 49 o + o 10 59 o o o 10 43 o o o 11 40 o o o 11 61 o o o 11 52 o o o 11 44 o o o 11 60 o o o 11 54 o o o 12 41 o o o 12 61 o o o 12 53 o o o 12 45 o o o 12 55 o o o 12 60 o o + 13 42 o o o 13 62 o o o 13 54 o o o 13 52 o + o 13 63 o o o 13 46 o o o 14 43 o o o 14 55 o o o 14 62 o o + 14 53 o + o 14 63 o o o 14 47 o o o 15 42 o - o 15 48 o o o 15 40 o o o 15 33 o o o 15 32 o o o 15 52 o o o 16 43 o - o 16 49 o o o 16 41 o o o 16 33 o o o 16 53 o o o 16 32 o o + 17 40 o o o 17 50 o o o 17 42 o o o 17 35 o o o 17 34 o o o 17 54 o o o 18 41 o o o 18 51 o o o 18 43 o o o 18 35 o o o 18 55 o o o 18 34 o o + 19 36 o o o 19 52 o o o 19 46 o - o 19 48 + o o 19 44 o o o 19 37 o o o 20 53 o o o 20 36 o o + 20 47 o - o 20 49 + o o 20 45 o o o 20 37 o o o 21 38 o o o 21 54 o o o 21 44 o o o 21 50 + o o 21 46 o o o 21 39 o o o 22 55 o o o 22 38 o o + 22 45 o o o 22 51 + o o 22 47 o o o 22 39 o o o 23 56 o o o 23 32 o o o 23 41 o o - 23 40 o o o 23 34 o o o 23 60 o o o 24 57 o o o 24 33 o o o 24 40 o o o 24 61 o o o 24 41 o o o 24 35 o o o 25 58 o o o 25 43 o o - 25 42 o o o 25 34 o o o 25 62 o o o 25 32 o + o 26 33 o + o 26 59 o o o 26 42 o o o 26 63 o o o 26 43 o o o 26 35 o o o 27 36 o o o 27 45 o o - 27 44 o o o 27 38 o o o 27 60 o o o 27 56 + o o 28 44 o o o 28 61 o o o 28 45 o o o 28 39 o o o 28 57 + o o 28 37 o o o 29 47 o o - 29 46 o o o 29 38 o o o 29 62 o o o 29 36 o + o 29 58 + o o 30 46 o o o 30 63 o o o 30 47 o o o 30 39 o o o 30 59 + o o 30 37 o + o 31 37 - o o 31 59 o - o 31 48 o o o 31 57 o o o 31 49 o o o 31 33 o o o | 8.5 8.5 8.5
90 90 90
Na
0.00 0.00 0.00
Mg
0.00 0.50 0.00
Mg
0.00 0.50 0.50
Mg
0.50 0.00 0.00
Mg
0.50 0.00 0.50
Mg
0.50 0.50 0.00
Mg
0.50 0.50 0.50
Mg
0.00 0.25 0.25
Mg
0.00 0.25 0.75
Mg
0.00 0.75 0.25
Mg
0.00 0.75 0.75
Mg
0.50 0.25 0.25
Mg
0.50 0.25 0.75
Mg
0.50 0.75 0.25
Mg
0.50 0.75 0.75
Mg
0.25 0.00 0.25
Mg
0.25 0.00 0.75
Mg
0.25 0.50 0.25
Mg
0.25 0.50 0.75
Mg
0.75 0.00 0.25
Mg
0.75 0.00 0.75
Mg
0.75 0.50 0.25
Mg
0.75 0.50 0.75
Mg
0.25 0.25 0.00
Mg
0.25 0.25 0.50
Mg
0.25 0.75 0.00
Mg
0.25 0.75 0.50
Mg
0.75 0.25 0.00
Mg
0.75 0.25 0.50
Mg
0.75 0.75 0.00
Mg
0.75 0.75 0.50
C
0.00 0.00 0.50
O
0.26 0.00 0.00
O
0.25 0.00 0.50
O
0.25 0.50 0.00
O
0.25 0.50 0.50
O
0.74 0.00 0.00
O
0.75 0.00 0.50
O
0.75 0.50 0.00
O
0.75 0.50 0.50
O
0.25 0.25 0.25
O
0.25 0.25 0.75
O
0.25 0.75 0.25
O
0.25 0.75 0.75
O
0.75 0.25 0.25
O
0.75 0.25 0.75
O
0.75 0.75 0.25
O
0.75 0.75 0.75
O
0.00 0.00 0.29
O
0.00 0.00 0.71
O
0.00 0.50 0.25
O
0.00 0.50 0.75
O
0.50 0.00 0.25
O
0.50 0.00 0.75
O
0.50 0.50 0.25
O
0.50 0.50 0.75
O
0.00 0.26 0.00
O
0.00 0.25 0.50
O
0.00 0.74 0.00
O
0.00 0.75 0.50
O
0.50 0.25 0.00
O
0.50 0.25 0.50
O
0.50 0.75 0.00
O
0.50 0.75 0.50 | mb-mp-gap-000370 | P4/mmm
Na (1a) [O][Na].[O].[O].[O].[O].[O]
C (1b) O=C=O.[O].[O].[O].[O]
Mg (1c) [O][Mg][O].[O].[O].[O].[O]
Mg (1d) [O][Mg][O].[O].[O].[O].[O]
Mg (2e) [O][Mg][O].[O].[O].[O].[O]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
O (2g) [C]O[Mg][Na].[Mg][Mg].[Mg]
O (2h) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg]
O (4i) [Mg][Mg]O[Mg].[Mg][Mg][Mg]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
Mg (4k) [O][Mg][O].[O].[O].[O].[O]
O (4l) [Mg]O[Mg][Mg][Mg][Mg].[Na]
O (4m) O1[Mg][Mg][Mg]1.[C].[Mg].[Mg]
O (4n) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg]
O (4o) [Mg]O[Mg][Mg][Mg][Mg].[Mg]
O (8r) O1[Mg][Mg][Mg]1.[Mg][Mg][Mg]
Mg (8s) [O][Mg][O].[O].[O].[O].[O]
Mg (8t) [O][Mg][O].[O].[O].[O].[O] |
Cu8Mg4O32Ta8 | Mg Mg Mg Mg Ta Ta Ta Ta Ta Ta Ta Ta Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_MgTa2(CuO4)2
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.65
_cell_length_b 8.61
_cell_length_c 12.28
_cell_angle_alpha 90.0
_cell_angle_beta 92.04
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural MgTa2(CuO4)2
_chemical_formula_sum 'Mg4 Ta8 Cu8 O32'
_cell_volume 703.02
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.11 0.16 0.05 1.0
Ta Ta1 4 0.1 0.04 0.34 1.0
Ta Ta2 4 0.39 0.59 0.36 1.0
Cu Cu3 4 0.23 0.68 0.62 1.0
Cu Cu4 4 0.37 0.06 0.62 1.0
O O5 4 0.04 0.24 0.4 1.0
O O6 4 0.09 0.11 0.61 1.0
O O7 4 0.12 0.04 0.19 1.0
O O8 4 0.19 0.58 0.47 1.0
O O9 4 0.3 0.63 0.22 1.0
O O10 4 0.35 0.52 0.9 1.0
O O11 4 0.41 0.22 0.09 1.0
O O12 4 0.5 0.1 0.86 1.0
| data_MgTa2(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65
_cell_length_b 8.61
_cell_length_c 12.28
_cell_angle_alpha 90.0
_cell_angle_beta 92.04
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTa2(CuO4)2
_chemical_formula_sum 'Mg4 Ta8 Cu8 O32'
_cell_volume 703.02
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.11 0.16 0.05 1.0
Mg Mg1 1 0.89 0.84 0.95 1.0
Mg Mg2 1 0.89 0.66 0.45 1.0
Mg Mg3 1 0.11 0.34 0.55 1.0
Ta Ta4 1 0.1 0.46 0.84 1.0
Ta Ta5 1 0.1 0.04 0.34 1.0
Ta Ta6 1 0.61 0.09 0.14 1.0
Ta Ta7 1 0.9 0.96 0.66 1.0
Ta Ta8 1 0.39 0.91 0.86 1.0
Ta Ta9 1 0.39 0.59 0.36 1.0
Ta Ta10 1 0.61 0.41 0.64 1.0
Ta Ta11 1 0.9 0.54 0.16 1.0
Cu Cu12 1 0.77 0.18 0.88 1.0
Cu Cu13 1 0.37 0.06 0.62 1.0
Cu Cu14 1 0.63 0.94 0.38 1.0
Cu Cu15 1 0.23 0.82 0.12 1.0
Cu Cu16 1 0.77 0.32 0.38 1.0
Cu Cu17 1 0.37 0.44 0.12 1.0
Cu Cu18 1 0.23 0.68 0.62 1.0
Cu Cu19 1 0.63 0.56 0.88 1.0
O O20 1 0.04 0.24 0.4 1.0
O O21 1 0.65 0.02 0.6 1.0
O O22 1 0.19 0.58 0.47 1.0
O O23 1 0.81 0.08 0.03 1.0
O O24 1 0.04 0.26 0.9 1.0
O O25 1 0.96 0.76 0.6 1.0
O O26 1 0.09 0.11 0.61 1.0
O O27 1 0.5 0.9 0.14 1.0
O O28 1 0.5 0.6 0.64 1.0
O O29 1 0.3 0.87 0.72 1.0
O O30 1 0.7 0.37 0.78 1.0
O O31 1 0.5 0.1 0.86 1.0
O O32 1 0.91 0.89 0.39 1.0
O O33 1 0.88 0.54 0.31 1.0
O O34 1 0.41 0.28 0.59 1.0
O O35 1 0.41 0.22 0.09 1.0
O O36 1 0.12 0.04 0.19 1.0
O O37 1 0.5 0.4 0.36 1.0
O O38 1 0.12 0.46 0.69 1.0
O O39 1 0.81 0.42 0.53 1.0
O O40 1 0.65 0.48 0.1 1.0
O O41 1 0.7 0.13 0.28 1.0
O O42 1 0.96 0.74 0.1 1.0
O O43 1 0.09 0.39 0.11 1.0
O O44 1 0.19 0.92 0.97 1.0
O O45 1 0.59 0.78 0.91 1.0
O O46 1 0.35 0.98 0.4 1.0
O O47 1 0.35 0.52 0.9 1.0
O O48 1 0.91 0.61 0.89 1.0
O O49 1 0.59 0.72 0.41 1.0
O O50 1 0.3 0.63 0.22 1.0
O O51 1 0.88 0.96 0.81 1.0
| Mg
Mg 1 13.4
Mg 2 6.3 1 27
Mg 3 6.0 1 50 2 0
Ta 4 3.7 2 47 3 -177
Ta 4 3.6 1 31 5 132
Ta 1 3.5 6 74 3 52
Ta 3 3.6 2 31 5 122
Ta 2 3.5 8 74 5 -40
Ta 3 3.5 4 34 6 70
Ta 4 3.5 3 34 10 180
Ta 3 3.7 10 74 7 41
Cu 11 3.7 5 77 2 76
Cu 4 3.1 11 62 6 53
Cu 3 3.1 10 62 8 -53
Cu 10 3.7 15 71 12 -81
Cu 3 3.2 10 61 11 68
Cu 1 3.1 10 28 16 50
Cu 4 3.2 11 61 10 -68
Cu 2 3.1 11 28 13 -50
O 6 1.9 4 26 10 -61
O 14 1.9 11 74 13 -69
O 10 1.9 19 31 4 39
O 7 1.9 12 77 18 128
O 5 1.9 4 97 14 -46
O 8 1.9 3 26 11 61
O 14 2.0 4 43 21 -80
O 16 1.9 15 43 10 -129
O 11 1.8 19 23 23 124
O 9 1.9 19 22 29 118
O 11 1.9 13 22 20 17
O 13 1.9 31 93 14 -37
O 15 2.0 3 43 26 80
O 12 1.8 3 16 17 -9
O 11 1.9 14 27 4 -20
O 7 1.9 18 27 1 20
O 6 1.8 1 16 36 -97
O 10 1.8 17 23 34 148
O 5 1.8 4 16 19 9
O 11 1.9 17 31 3 -39
O 12 1.8 18 15 36 65
O 7 1.9 17 22 38 -118
O 12 1.9 41 109 34 -121
O 18 2.0 1 43 36 -169
O 9 1.9 30 118 5 -63
O 9 1.9 20 27 2 -20
O 15 1.9 10 74 28 89
O 5 1.8 20 15 46 -65
O 20 2.0 2 43 46 169
O 10 1.9 15 27 3 20
O 10 1.9 16 22 18 -17
O 8 1.8 2 16 46 97 | Mg Mg Mg Mg Ta Ta Ta Ta Ta Ta Ta Ta Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 6.65 8.61 12.28 90 92 90 | Mg Mg Mg Mg Ta Ta Ta Ta Ta Ta Ta Ta Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 23 - o o 0 24 o o - 0 43 o o o 0 44 o - - 0 36 o o o 0 35 o o o 1 45 o o o 1 51 o o o 1 23 o + + 1 48 o o o 1 42 o o + 1 44 + o o 2 33 o o o 2 39 o o o 2 49 o o o 2 22 + o o 2 32 o o o 2 25 o o o 3 20 o o o 3 26 o o o 3 39 - o o 3 34 o o o 3 22 o o o 3 38 o o o 4 24 o o o 4 48 - o o 4 38 o o o 4 47 o o o 5 32 - - o 5 20 o o o 5 46 o - o 5 36 o o o 6 27 o - o 6 35 o o o 6 23 o o o 6 41 o o o 7 51 o o o 7 21 o + o 7 25 o o o 7 26 + + o 8 29 o o o 8 44 o o o 8 45 o o o 8 31 o + o 9 22 o o o 9 50 o o o 9 37 o o o 9 49 o o o 10 34 o o o 10 28 o o o 10 30 o o o 10 39 o o o 11 40 o o o 11 33 o o o 11 43 + o o 11 42 o o o 12 31 o o o 12 30 o o o 12 51 o - o 12 23 o o + 12 24 + o o 13 29 o - o 13 26 o o o 13 21 o o o 13 34 o o o 14 49 o o o 14 46 o o o 14 32 o o o 14 41 o + o 15 42 - o o 15 44 o o - 15 36 o + o 15 50 o o o 15 27 o o o 16 41 o o o 16 37 o o o 16 20 + o o 16 33 o o o 16 39 o o o 17 43 o o o 17 50 o o o 17 35 o o o 17 40 o o o 18 22 o o o 18 38 o o o 18 25 - o o 18 28 o o o 18 29 o o o 19 47 o o o 19 45 o o o 19 30 o o o 19 48 o o o | 6.7 8.6 12.3
90 92 90
Mg
0.11 0.16 0.05
Mg
0.89 0.84 0.95
Mg
0.89 0.66 0.45
Mg
0.11 0.34 0.55
Ta
0.10 0.46 0.84
Ta
0.10 0.04 0.34
Ta
0.61 0.09 0.14
Ta
0.90 0.96 0.66
Ta
0.39 0.91 0.86
Ta
0.39 0.59 0.36
Ta
0.61 0.41 0.64
Ta
0.90 0.54 0.16
Cu
0.77 0.18 0.88
Cu
0.37 0.06 0.62
Cu
0.63 0.94 0.38
Cu
0.23 0.82 0.12
Cu
0.77 0.32 0.38
Cu
0.37 0.44 0.12
Cu
0.23 0.68 0.62
Cu
0.63 0.56 0.88
O
0.04 0.24 0.40
O
0.65 0.02 0.60
O
0.19 0.58 0.47
O
0.81 0.08 0.03
O
0.04 0.26 0.90
O
0.96 0.76 0.60
O
0.09 0.11 0.61
O
0.50 0.90 0.14
O
0.50 0.60 0.64
O
0.30 0.87 0.72
O
0.70 0.37 0.78
O
0.50 0.10 0.86
O
0.91 0.89 0.39
O
0.88 0.54 0.31
O
0.41 0.28 0.59
O
0.41 0.22 0.09
O
0.12 0.04 0.19
O
0.50 0.40 0.36
O
0.12 0.46 0.69
O
0.81 0.42 0.53
O
0.65 0.48 0.10
O
0.70 0.13 0.28
O
0.96 0.74 0.10
O
0.09 0.39 0.11
O
0.19 0.92 0.97
O
0.59 0.78 0.91
O
0.35 0.98 0.40
O
0.35 0.52 0.90
O
0.91 0.61 0.89
O
0.59 0.72 0.41
O
0.30 0.63 0.22
O
0.88 0.96 0.81 | mb-mp-gap-000380 | P2_1/c
O (4e) [Cu]O[Ta]
O (4e) [Cu]O[Ta]
O (4e) [Cu]O[Ta].[Cu]
O (4e) [Cu]O[Ta].[Mg]
O (4e) [Cu]O[Ta].[Mg]
O (4e) [Cu]O[Ta].[Mg]
O (4e) [Cu]O[Ta].[Mg].[Mg]
O (4e) [Mg]O[Ta].[Cu]
Cu (4e) [O][Cu]([O])([O])([O])[O]
Cu (4e) [O][Cu]([O])([O])[O]
Mg (4e) [O][Mg][O].[O].[O].[O].[O]
Ta (4e) [O][Ta]([O])([O])[O]
Ta (4e) [O][Ta]([O])([O])[O] |
Ca4Cu8O32Ti8 | Ca Ca Ca Ca Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_CaTi2(CuO4)2
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.41
_cell_length_b 8.82
_cell_length_c 12.5
_cell_angle_alpha 90.0
_cell_angle_beta 95.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural CaTi2(CuO4)2
_chemical_formula_sum 'Ca4 Ti8 Cu8 O32'
_cell_volume 702.94
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.15 0.17 0.98 1.0
Ti Ti1 4 0.09 0.04 0.67 1.0
Ti Ti2 4 0.4 0.59 0.65 1.0
Cu Cu3 4 0.24 0.68 0.34 1.0
Cu Cu4 4 0.39 0.06 0.37 1.0
O O5 4 0.02 0.24 0.64 1.0
O O6 4 0.11 0.09 0.39 1.0
O O7 4 0.15 0.01 0.82 1.0
O O8 4 0.19 0.58 0.55 1.0
O O9 4 0.31 0.62 0.8 1.0
O O10 4 0.33 0.5 0.11 1.0
O O11 4 0.44 0.24 0.9 1.0
O O12 4 0.49 0.11 0.14 1.0
| data_CaTi2(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41
_cell_length_b 8.82
_cell_length_c 12.5
_cell_angle_alpha 90.0
_cell_angle_beta 84.16
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTi2(CuO4)2
_chemical_formula_sum 'Ca4 Ti8 Cu8 O32'
_cell_volume 702.94
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.15 0.17 0.02 1.0
Ca Ca1 1 0.85 0.83 0.98 1.0
Ca Ca2 1 0.85 0.67 0.48 1.0
Ca Ca3 1 0.15 0.33 0.52 1.0
Ti Ti4 1 0.09 0.46 0.83 1.0
Ti Ti5 1 0.09 0.04 0.33 1.0
Ti Ti6 1 0.6 0.09 0.15 1.0
Ti Ti7 1 0.91 0.96 0.67 1.0
Ti Ti8 1 0.4 0.91 0.85 1.0
Ti Ti9 1 0.4 0.59 0.35 1.0
Ti Ti10 1 0.6 0.41 0.65 1.0
Ti Ti11 1 0.91 0.54 0.17 1.0
Cu Cu12 1 0.76 0.18 0.84 1.0
Cu Cu13 1 0.39 0.06 0.63 1.0
Cu Cu14 1 0.61 0.94 0.37 1.0
Cu Cu15 1 0.24 0.82 0.16 1.0
Cu Cu16 1 0.76 0.32 0.34 1.0
Cu Cu17 1 0.39 0.44 0.13 1.0
Cu Cu18 1 0.24 0.68 0.66 1.0
Cu Cu19 1 0.61 0.56 0.87 1.0
O O20 1 0.02 0.24 0.36 1.0
O O21 1 0.67 0.0 0.61 1.0
O O22 1 0.19 0.58 0.45 1.0
O O23 1 0.81 0.08 0.05 1.0
O O24 1 0.02 0.26 0.86 1.0
O O25 1 0.98 0.76 0.64 1.0
O O26 1 0.11 0.09 0.61 1.0
O O27 1 0.51 0.89 0.14 1.0
O O28 1 0.51 0.61 0.64 1.0
O O29 1 0.31 0.88 0.7 1.0
O O30 1 0.69 0.38 0.8 1.0
O O31 1 0.49 0.11 0.86 1.0
O O32 1 0.89 0.91 0.39 1.0
O O33 1 0.85 0.51 0.32 1.0
O O34 1 0.44 0.26 0.6 1.0
O O35 1 0.44 0.24 0.1 1.0
O O36 1 0.15 0.01 0.18 1.0
O O37 1 0.49 0.39 0.36 1.0
O O38 1 0.15 0.49 0.68 1.0
O O39 1 0.81 0.42 0.55 1.0
O O40 1 0.67 0.5 0.11 1.0
O O41 1 0.69 0.12 0.3 1.0
O O42 1 0.98 0.74 0.14 1.0
O O43 1 0.11 0.41 0.11 1.0
O O44 1 0.19 0.92 0.95 1.0
O O45 1 0.56 0.76 0.9 1.0
O O46 1 0.33 1.0 0.39 1.0
O O47 1 0.33 0.5 0.89 1.0
O O48 1 0.89 0.59 0.89 1.0
O O49 1 0.56 0.74 0.4 1.0
O O50 1 0.31 0.62 0.2 1.0
O O51 1 0.85 0.99 0.82 1.0
| Ca
Ca 1 14.5
Ca 2 6.4 1 21
Ca 3 5.3 1 46 2 0
Ti 4 4.0 2 40 3 -172
Ti 4 3.6 1 34 5 103
Ti 1 3.5 6 60 4 82
Ti 3 3.6 2 34 5 130
Ti 2 3.5 8 60 5 -40
Ti 4 3.4 3 40 7 -65
Ti 3 3.4 4 40 5 44
Ti 10 3.8 3 67 7 -46
Cu 11 3.4 5 88 2 76
Cu 4 3.3 11 60 13 -24
Cu 3 3.3 10 60 8 -46
Cu 10 3.4 15 71 12 -91
Cu 12 3.0 10 57 7 -49
Cu 10 3.0 1 21 7 85
Cu 5 3.0 11 57 9 49
Cu 11 3.0 2 21 9 -85
O 6 1.8 4 36 10 -60
O 14 1.9 13 59 11 103
O 10 1.8 4 41 19 -47
O 7 1.8 17 104 18 102
O 5 1.8 14 57 4 126
O 8 1.8 3 36 11 60
O 14 1.9 4 46 21 -68
O 16 1.8 15 48 10 -120
O 19 1.8 11 26 3 -30
O 19 1.9 9 30 29 -110
O 20 1.9 13 25 11 -12
O 13 1.8 31 96 14 -46
O 15 1.9 3 46 26 68
O 17 1.9 12 35 3 -2
O 11 1.8 14 21 4 -17
O 7 1.8 18 21 1 17
O 6 1.9 1 24 36 -102
O 17 1.8 10 26 34 -177
O 19 1.9 5 35 4 2
O 11 1.8 3 41 29 179
O 12 1.8 18 14 36 81
O 17 1.9 7 30 38 110
O 12 1.8 41 108 34 -119
O 18 1.9 1 46 36 -155
O 9 1.8 30 111 19 -81
O 9 1.8 20 21 2 -17
O 15 1.9 28 80 16 -36
O 5 1.8 20 14 31 119
O 20 1.9 2 46 46 155
O 10 1.8 15 21 3 17
O 18 1.9 16 25 10 12
O 8 1.9 2 24 46 102 | Ca Ca Ca Ca Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 6.41 8.82 12.5 90 84 90 | Ca Ca Ca Ca Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 36 o o o 0 23 - o o 0 24 o o - 0 43 o o o 0 44 o - - 0 35 o o o 1 45 o o o 1 23 o + + 1 48 o o o 1 42 o o + 1 44 + o o 1 51 o o o 2 39 o o o 2 49 o o o 2 22 + o o 2 33 o o o 2 32 o o o 2 25 o o o 3 20 o o o 3 26 o o o 3 38 o o o 3 39 - o o 3 34 o o o 3 22 o o o 4 24 o o o 4 48 - o o 4 38 o o o 4 47 o o o 5 32 - - o 5 20 o o o 5 36 o o o 5 46 o - o 6 27 o - o 6 35 o o o 6 23 o o o 6 41 o o o 7 21 o + o 7 51 o o o 7 25 o o o 7 26 + + o 8 29 o o o 8 44 o o o 8 45 o o o 8 31 o + o 9 22 o o o 9 50 o o o 9 37 o o o 9 49 o o o 10 34 o o o 10 28 o o o 10 30 o o o 10 39 o o o 11 40 o o o 11 33 o o o 11 43 + o o 11 42 o o o 12 31 o o o 12 30 o o o 12 51 o - o 12 24 + o o 13 29 o - o 13 26 o o o 13 21 o o o 13 34 o o o 14 49 o o o 14 46 o o o 14 32 o o o 14 41 o + o 15 42 - o o 15 36 o + o 15 50 o o o 15 27 o o o 16 41 o o o 16 37 o o o 16 20 + o o 16 33 o o o 17 43 o o o 17 50 o o o 17 35 o o o 17 40 o o o 18 38 o o o 18 25 - o o 18 28 o o o 18 29 o o o 19 47 o o o 19 45 o o o 19 30 o o o 19 48 o o o | 6.4 8.8 12.5
90 84 90
Ca
0.15 0.17 0.02
Ca
0.85 0.83 0.98
Ca
0.85 0.67 0.48
Ca
0.15 0.33 0.52
Ti
0.09 0.46 0.83
Ti
0.09 0.04 0.33
Ti
0.60 0.09 0.15
Ti
0.91 0.96 0.67
Ti
0.40 0.91 0.85
Ti
0.40 0.59 0.35
Ti
0.60 0.41 0.65
Ti
0.91 0.54 0.17
Cu
0.76 0.18 0.84
Cu
0.39 0.06 0.63
Cu
0.61 0.94 0.37
Cu
0.24 0.82 0.16
Cu
0.76 0.32 0.34
Cu
0.39 0.44 0.13
Cu
0.24 0.68 0.66
Cu
0.61 0.56 0.87
O
0.02 0.24 0.36
O
0.67 0.00 0.61
O
0.19 0.58 0.45
O
0.81 0.08 0.05
O
0.02 0.26 0.86
O
0.98 0.76 0.64
O
0.11 0.09 0.61
O
0.51 0.89 0.14
O
0.51 0.61 0.64
O
0.31 0.88 0.70
O
0.69 0.38 0.80
O
0.49 0.11 0.86
O
0.89 0.91 0.39
O
0.85 0.51 0.32
O
0.44 0.26 0.60
O
0.44 0.24 0.10
O
0.15 0.01 0.18
O
0.49 0.39 0.36
O
0.15 0.49 0.68
O
0.81 0.42 0.55
O
0.67 0.50 0.11
O
0.69 0.12 0.30
O
0.98 0.74 0.14
O
0.11 0.41 0.11
O
0.19 0.92 0.95
O
0.56 0.76 0.90
O
0.33 1.00 0.39
O
0.33 0.50 0.89
O
0.89 0.59 0.89
O
0.56 0.74 0.40
O
0.31 0.62 0.20
O
0.85 0.99 0.82 | mb-mp-gap-000383 | P2_1/c
O (4e) [Ca]O[Ti].[Ca]
O (4e) [Ca][Cu]O[Ti]
O (4e) [Cu]O[Cu].[Ti]
Ca (4e) [O][Ca][O].[O].[O].[O].[O].[O]
Cu (4e) [O][Cu]([O])([O])[O]
Cu (4e) [O][Cu]([O])([O])[O]
Ti (4e) [O][Ti]([O])([O])[O]
Ti (4e) [O][Ti]([O])([O])[O]
O (4e) [Ti]O[Cu]
O (4e) [Ti]O[Cu]
O (4e) [Ti]O[Cu].[Ca]
O (4e) [Ti]O[Cu].[Ca]
O (4e) [Ti]O[Cu].[Ca] |
F30Fe6Y2 | Y Y Fe Fe Fe Fe Fe Fe F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F | data_YFe3F15
_symmetry_space_group_name_H-M P2_1/m
_cell_length_a 5.9
_cell_length_b 11.26
_cell_length_c 9.35
_cell_angle_alpha 90.0
_cell_angle_beta 106.91
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 11
_chemical_formula_structural YFe3F15
_chemical_formula_sum 'Y2 Fe6 F30'
_cell_volume 594.33
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z'
4 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 2 0.48 0.25 0.74 1.0
Fe Fe1 4 0.03 0.01 0.84 1.0
Fe Fe2 2 0.0 0.0 0.5 1.0
F F3 4 0.1 0.08 0.35 1.0
F F4 4 0.13 0.09 0.04 1.0
F F5 4 0.17 0.1 0.69 1.0
F F6 4 0.24 0.61 0.22 1.0
F F7 4 0.25 0.59 0.54 1.0
F F8 4 0.29 0.58 0.89 1.0
F F9 2 0.39 0.25 0.93 1.0
F F10 2 0.39 0.25 0.29 1.0
F F11 2 0.4 0.25 0.5 1.0
| data_YFe3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35
_cell_length_b 5.9
_cell_length_c 11.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 106.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFe3F15
_chemical_formula_sum 'Y2 Fe6 F30'
_cell_volume 594.33
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.93 0.52 0.25 1.0
Y Y1 1 0.41 0.48 0.75 1.0
Fe Fe2 1 0.17 0.0 0.5 1.0
Fe Fe3 1 0.51 0.03 0.51 1.0
Fe Fe4 1 0.82 0.97 0.49 1.0
Fe Fe5 1 0.17 0.0 0.0 1.0
Fe Fe6 1 0.51 0.03 0.99 1.0
Fe Fe7 1 0.82 0.97 0.01 1.0
F F8 1 0.17 0.6 0.25 1.0
F F9 1 0.38 0.61 0.25 1.0
F F10 1 0.73 0.61 0.25 1.0
F F11 1 0.16 0.4 0.75 1.0
F F12 1 0.6 0.39 0.75 1.0
F F13 1 0.96 0.39 0.75 1.0
F F14 1 0.02 0.1 0.58 1.0
F F15 1 0.35 0.17 0.6 1.0
F F16 1 0.71 0.13 0.59 1.0
F F17 1 0.31 0.9 0.42 1.0
F F18 1 0.63 0.87 0.41 1.0
F F19 1 0.98 0.83 0.4 1.0
F F20 1 0.13 0.75 0.91 1.0
F F21 1 0.45 0.76 0.89 1.0
F F22 1 0.78 0.71 0.92 1.0
F F23 1 0.2 0.25 0.09 1.0
F F24 1 0.55 0.29 0.08 1.0
F F25 1 0.89 0.24 0.11 1.0
F F26 1 0.2 0.25 0.41 1.0
F F27 1 0.55 0.29 0.42 1.0
F F28 1 0.89 0.24 0.39 1.0
F F29 1 0.13 0.75 0.59 1.0
F F30 1 0.45 0.76 0.61 1.0
F F31 1 0.78 0.71 0.58 1.0
F F32 1 0.02 0.1 0.92 1.0
F F33 1 0.35 0.17 0.9 1.0
F F34 1 0.71 0.13 0.91 1.0
F F35 1 0.31 0.9 0.08 1.0
F F36 1 0.63 0.87 0.09 1.0
F F37 1 0.98 0.83 0.1 1.0
| Y
Y 1 7.4
Fe 2 4.2 1 74
Fe 3 3.2 2 67 1 33
Fe 1 4.1 2 40 4 180
Fe 3 5.6 4 92 1 41
Fe 2 4.1 4 83 3 113
Fe 1 4.1 5 83 6 67
F 3 4.5 6 52 4 103
F 9 1.9 3 78 6 -80
F 1 2.1 10 10 8 49
F 2 2.2 3 62 4 -171
F 2 2.1 4 55 7 51
F 13 3.3 5 76 4 95
F 3 1.9 12 45 2 -174
F 3 2.1 4 43 2 -6
F 4 2.0 13 54 14 5
F 9 2.7 10 71 2 47
F 5 2.0 11 54 18 -2
F 5 2.2 1 27 11 -156
F 12 2.8 2 99 15 -166
F 2 2.2 21 51 12 -173
F 13 2.8 22 62 14 11
F 6 1.8 9 11 10 -16
F 11 2.8 24 35 10 -172
F 1 2.2 25 57 11 -176
F 3 1.8 15 90 16 -90
F 4 1.8 17 94 16 90
F 1 2.2 17 25 26 -53
F 18 2.6 12 31 21 -49
F 2 2.2 18 22 19 42
F 5 1.8 19 94 20 -90
F 12 2.7 21 83 15 -85
F 7 2.2 2 27 13 -156
F 7 2.0 13 54 14 -5
F 9 2.7 10 71 24 -89
F 8 2.0 11 54 36 2
F 8 2.2 1 27 11 156 | Y Y Fe Fe Fe Fe Fe Fe F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 9.35 5.9 11.26 90 90 106 | Y Y Fe Fe Fe Fe Fe Fe F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 37 o o o 0 19 o o o 0 10 o o o 0 25 o o o 0 28 o o o 0 8 + o o 1 11 o o o 1 30 o o o 1 21 o o o 1 15 o o o 1 33 o o o 1 12 o o o 2 19 - - o 2 26 o o o 2 14 o o o 2 17 o - o 2 29 o - o 2 15 o o o 3 17 o - o 3 30 o - o 3 27 o o o 3 15 o o o 3 18 o - o 3 16 o o o 4 18 o o o 4 16 o + o 4 19 o o o 4 31 o o o 4 28 o + o 4 14 + + o 5 37 - - o 5 32 o o - 5 23 o o o 5 20 o - - 5 35 o - o 5 33 o o - 6 21 o - o 6 35 o - + 6 33 o o o 6 24 o o + 6 36 o - + 6 34 o o o 7 36 o o o 7 34 o + - 7 22 o o - 7 37 o o o 7 32 + + - 7 25 o + o 8 9 o o o 11 13 - o o 14 19 - - o 15 17 o - o 32 37 - - + 33 35 o - + | 9.4 5.9 11.3
90 90 106
Y
0.93 0.52 0.25
Y
0.41 0.48 0.75
Fe
0.17 0.00 0.50
Fe
0.51 0.03 0.51
Fe
0.82 0.97 0.49
Fe
0.17 0.00 0.00
Fe
0.51 0.03 0.99
Fe
0.82 0.97 0.01
F
0.17 0.60 0.25
F
0.38 0.61 0.25
F
0.73 0.61 0.25
F
0.16 0.40 0.75
F
0.60 0.39 0.75
F
0.96 0.39 0.75
F
0.02 0.10 0.58
F
0.35 0.17 0.60
F
0.71 0.13 0.59
F
0.31 0.90 0.42
F
0.63 0.87 0.41
F
0.98 0.83 0.40
F
0.13 0.75 0.91
F
0.45 0.76 0.89
F
0.78 0.71 0.92
F
0.20 0.25 0.09
F
0.55 0.29 0.08
F
0.89 0.24 0.11
F
0.20 0.25 0.41
F
0.55 0.29 0.42
F
0.89 0.24 0.39
F
0.13 0.75 0.59
F
0.45 0.76 0.61
F
0.78 0.71 0.58
F
0.02 0.10 0.92
F
0.35 0.17 0.90
F
0.71 0.13 0.91
F
0.31 0.90 0.08
F
0.63 0.87 0.09
F
0.98 0.83 0.10 | mb-mp-gap-000388 | P2_1/m
Fe (2c) F[Fe](F)(F)(F)(F)F
Y (2e) F[Y](F)(F)(F)(F)F
F (2e) F[Y](F)F.[F].[F].[F].[F]
F (2e) F[Y].[F].[F].[F]
F (2e) [F].[F]
F (4f) F[Fe]
F (4f) F[Fe]
Fe (4f) F[Fe](F)(F)(F)(F)F
F (4f) F[Fe](F)F.F[Fe].[F]
F (4f) F[Fe](F)F.F[Fe]F.F[Y]
F (4f) F[Fe](F)F.[Fe]
F (4f) F[Fe].[Y] |
O16Ta2W4 | Ta Ta W W W W O O O O O O O O O O O O O O O O | data_Ta(WO4)2
_symmetry_space_group_name_H-M P2/c
_cell_length_a 5.16
_cell_length_b 5.9
_cell_length_c 10.68
_cell_angle_alpha 90.0
_cell_angle_beta 118.72
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 13
_chemical_formula_structural Ta(WO4)2
_chemical_formula_sum 'Ta2 W4 O16'
_cell_volume 284.56
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 2 0.5 0.38 0.25 1.0
W W1 4 0.26 0.15 0.5 1.0
O O2 4 0.18 0.12 0.11 1.0
O O3 4 0.26 0.39 0.62 1.0
O O4 4 0.29 0.34 0.36 1.0
O O5 4 0.33 0.11 0.89 1.0
| data_Ta(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16
_cell_length_b 5.9
_cell_length_c 9.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.15
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta(WO4)2
_chemical_formula_sum 'Ta2 W4 O16'
_cell_volume 284.56
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75 0.38 0.25 1.0
Ta Ta1 1 0.25 0.62 0.75 1.0
W W2 1 0.24 0.15 0.5 1.0
W W3 1 0.26 0.15 0.0 1.0
W W4 1 0.76 0.85 0.5 1.0
W W5 1 0.74 0.85 1.0 1.0
O O6 1 0.43 0.34 0.14 1.0
O O7 1 0.07 0.34 0.36 1.0
O O8 1 0.57 0.66 0.86 1.0
O O9 1 0.93 0.66 0.64 1.0
O O10 1 0.42 0.88 0.61 1.0
O O11 1 0.08 0.88 0.89 1.0
O O12 1 0.58 0.12 0.39 1.0
O O13 1 0.92 0.12 0.11 1.0
O O14 1 0.86 0.61 0.12 1.0
O O15 1 0.64 0.61 0.38 1.0
O O16 1 0.14 0.39 0.88 1.0
O O17 1 0.36 0.39 0.62 1.0
O O18 1 0.44 0.89 0.11 1.0
O O19 1 0.56 0.11 0.89 1.0
O O20 1 0.06 0.89 0.39 1.0
O O21 1 0.94 0.11 0.61 1.0
| Ta
Ta 1 5.5
W 2 3.6 1 43
W 1 3.7 3 76 2 -139
W 1 3.6 2 43 3 180
W 2 3.7 5 76 3 139
O 4 1.9 1 19 3 72
O 3 1.9 7 48 4 -83
O 6 1.9 2 19 5 -72
O 5 1.9 9 48 6 83
O 5 2.0 2 29 9 -115
O 2 2.2 9 87 11 -92
O 3 2.0 1 29 7 115
O 1 2.2 7 87 13 92
O 1 1.9 7 90 14 88
O 1 1.9 5 19 15 -114
O 2 1.9 9 90 12 -88
O 2 1.9 3 19 17 114
O 15 2.8 16 72 7 79
O 17 2.8 18 72 9 -79
O 11 2.8 8 49 19 53
O 13 2.8 10 49 20 -53 | Ta Ta W W W W O O O O O O O O O O O O O O O O 5.16 5.9 9.36 90 90 90 | Ta Ta W W W W O O O O O O O O O O O O O O O O 0 6 o o o 0 12 o o o 0 15 o o o 0 13 o o o 0 7 + o o 0 14 o o o 1 16 o o o 1 9 - o o 1 11 o o o 1 17 o o o 1 10 o o o 1 8 o o o 2 20 o - o 2 21 - o o 2 7 o o o 2 12 o o o 2 10 o - o 2 17 o o o 3 11 o - - 3 13 - o o 3 16 o o - 3 19 o o - 3 18 o - o 3 6 o o o 4 15 o o o 4 12 o + o 4 10 o o o 4 9 o o o 4 20 + o o 4 21 o + o 5 8 o o o 5 19 o + o 5 18 o o + 5 14 o o + 5 11 + o o 5 13 o + + | 5.2 5.9 9.4
90 90 90
Ta
0.75 0.38 0.25
Ta
0.25 0.62 0.75
W
0.24 0.15 0.50
W
0.26 0.15 0.00
W
0.76 0.85 0.50
W
0.74 0.85 1.00
O
0.43 0.34 0.14
O
0.07 0.34 0.36
O
0.57 0.66 0.86
O
0.93 0.66 0.64
O
0.42 0.88 0.61
O
0.08 0.88 0.89
O
0.58 0.12 0.39
O
0.92 0.12 0.11
O
0.86 0.61 0.12
O
0.64 0.61 0.38
O
0.14 0.39 0.88
O
0.36 0.39 0.62
O
0.44 0.89 0.11
O
0.56 0.11 0.89
O
0.06 0.89 0.39
O
0.94 0.11 0.61 | mb-mp-gap-000389 | P2/c
Ta (2f) [O][Ta]([O])([O])([O])([O])[O]
W (4g) [O][W]([O])([O])([O])([O])[O]
O (4g) [O][W]O[W].O=[Ta]
O (4g) [Ta]O[W]
O (4g) [Ta]O[W]
O (4g) [W]O[W] |
Bi4O20Sb4Zn4 | Zn Zn Zn Zn Bi Bi Bi Bi Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O | data_ZnBiSbO5
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 5.43
_cell_length_b 12.17
_cell_length_c 8.3
_cell_angle_alpha 90.0
_cell_angle_beta 111.91
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural ZnBiSbO5
_chemical_formula_sum 'Zn4 Bi4 Sb4 O20'
_cell_volume 509.14
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 4 0.45 0.58 0.33 1.0
Bi Bi1 4 0.06 0.6 0.67 1.0
Sb Sb2 4 0.18 0.14 0.47 1.0
O O3 4 0.19 0.68 0.15 1.0
O O4 4 0.23 0.07 0.68 1.0
O O5 4 0.24 0.52 0.49 1.0
O O6 4 0.3 0.06 0.32 1.0
O O7 4 0.31 0.21 0.01 1.0
| data_ZnBiSbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43
_cell_length_b 8.05
_cell_length_c 12.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 106.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBiSbO5
_chemical_formula_sum 'Zn4 Bi4 Sb4 O20'
_cell_volume 509.14
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.62 0.17 0.92 1.0
Zn Zn1 1 0.38 0.83 0.08 1.0
Zn Zn2 1 0.88 0.33 0.42 1.0
Zn Zn3 1 0.12 0.67 0.58 1.0
Bi Bi4 1 0.11 0.17 0.1 1.0
Bi Bi5 1 0.89 0.83 0.9 1.0
Bi Bi6 1 0.61 0.67 0.4 1.0
Bi Bi7 1 0.39 0.33 0.6 1.0
Sb Sb8 1 0.79 0.97 0.64 1.0
Sb Sb9 1 0.21 0.03 0.36 1.0
Sb Sb10 1 0.71 0.53 0.14 1.0
Sb Sb11 1 0.29 0.47 0.86 1.0
O O12 1 0.55 0.32 0.07 1.0
O O13 1 0.02 0.32 0.94 1.0
O O14 1 0.47 0.65 0.18 1.0
O O15 1 0.76 0.51 0.52 1.0
O O16 1 0.8 0.49 0.29 1.0
O O17 1 0.3 0.99 0.21 1.0
O O18 1 0.52 0.82 0.56 1.0
O O19 1 0.48 0.18 0.44 1.0
O O20 1 0.24 0.49 0.48 1.0
O O21 1 0.95 0.18 0.57 1.0
O O22 1 0.2 0.51 0.71 1.0
O O23 1 0.45 0.68 0.93 1.0
O O24 1 0.05 0.82 0.43 1.0
O O25 1 0.7 0.01 0.79 1.0
O O26 1 0.74 0.99 0.02 1.0
O O27 1 0.26 0.01 0.98 1.0
O O28 1 0.53 0.35 0.82 1.0
O O29 1 0.98 0.68 0.06 1.0
O O30 1 0.03 0.85 0.68 1.0
O O31 1 0.97 0.15 0.32 1.0
| Zn
Zn 1 11.7
Zn 1 6.3 2 28
Zn 3 5.9 2 58 1 0
Bi 2 5.1 3 54 4 -101
Bi 1 5.1 4 54 3 101
Bi 4 3.4 3 30 2 -29
Bi 3 3.4 4 30 7 180
Sb 6 3.4 7 29 4 -86
Sb 5 3.4 8 29 3 86
Sb 7 3.4 2 50 5 50
Sb 8 3.4 1 50 6 -50
O 11 1.9 5 33 10 109
O 12 1.9 1 85 8 120
O 11 1.9 2 30 7 28
O 7 2.2 3 38 8 46
O 11 1.9 3 14 7 23
O 2 2.1 15 96 7 -20
O 9 1.9 4 22 7 17
O 10 1.9 3 22 8 -17
O 8 2.2 4 38 7 -46
O 3 2.3 20 84 16 94
O 12 1.9 4 14 8 -23
O 12 1.9 6 33 14 42
O 4 2.3 19 84 18 -13
O 1 2.1 22 36 8 121
O 2 2.1 15 105 18 105
O 1 2.1 14 55 26 -80
O 12 1.9 1 30 8 -28
O 11 1.9 27 53 15 -170
O 4 2.0 25 90 19 95
O 3 2.0 22 90 20 -95 | Zn Zn Zn Zn Bi Bi Bi Bi Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O 5.43 8.05 12.17 90 90 106 | Zn Zn Zn Zn Bi Bi Bi Bi Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O 0 27 o o o 0 28 o o o 0 12 o o + 0 25 o o o 0 26 o - + 0 13 + o o 1 29 - o o 1 27 o + - 1 17 o o o 1 23 o o - 1 14 o o o 1 26 o o o 2 19 o o o 2 16 o o o 2 15 o o o 2 31 o o o 2 21 o o o 2 20 + o o 3 15 - o o 3 24 o o o 3 30 o o o 3 20 o o o 3 22 o o o 3 18 o o o 4 26 - - o 4 13 o o - 4 27 o o - 4 17 o - o 4 12 o o o 5 23 o o o 5 25 o + o 5 26 o o + 5 29 o o + 5 27 + + o 6 20 o o o 6 18 o o o 6 16 o o o 6 15 o o o 6 24 + o o 7 21 - o o 7 20 o o o 7 22 o o o 7 19 o o o 7 15 o o o 8 18 o o o 8 25 o + o 8 30 + o o 8 21 o + o 9 24 o - o 9 31 - o o 9 17 o - o 9 19 o o o 10 12 o o o 10 14 o o o 10 16 o o o 10 29 o o o 11 13 o o o 11 22 o o o 11 28 o o o 11 23 o o o | 5.4 8.0 12.2
90 90 106
Zn
0.62 0.17 0.92
Zn
0.38 0.83 0.08
Zn
0.88 0.33 0.42
Zn
0.12 0.67 0.58
Bi
0.11 0.17 0.10
Bi
0.89 0.83 0.90
Bi
0.61 0.67 0.40
Bi
0.39 0.33 0.60
Sb
0.79 0.97 0.64
Sb
0.21 0.03 0.36
Sb
0.71 0.53 0.14
Sb
0.29 0.47 0.86
O
0.55 0.32 0.07
O
0.02 0.32 0.94
O
0.47 0.65 0.18
O
0.76 0.51 0.52
O
0.80 0.49 0.29
O
0.30 0.99 0.21
O
0.52 0.82 0.56
O
0.48 0.18 0.44
O
0.24 0.49 0.48
O
0.95 0.18 0.57
O
0.20 0.51 0.71
O
0.45 0.68 0.93
O
0.05 0.82 0.43
O
0.70 0.01 0.79
O
0.74 0.99 0.02
O
0.26 0.01 0.98
O
0.53 0.35 0.82
O
0.98 0.68 0.06
O
0.03 0.85 0.68
O
0.97 0.15 0.32 | mb-mp-gap-000404 | P2_1/c
Bi (4e) [O][Bi]([O])[O].[O].[O].[O]
Sb (4e) [O][Sb]([O])[O].[O]
Zn (4e) [O][Zn]([O])([O])([O])([O])[O]
O (4e) [Zn]O[Bi].[Zn].[Bi]
O (4e) [Zn]O[Sb]
O (4e) [Zn]O[Sb].[Bi]
O (4e) [Zn]O[Sb].[Bi]
O (4e) [Zn]O[Sb].[Bi] |
Co4O40Si16 | Co Co Co Co Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Co(Si2O5)2
_symmetry_space_group_name_H-M P4/ncc
_cell_length_a 7.29
_cell_length_b 7.29
_cell_length_c 15.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 130
_chemical_formula_structural Co(Si2O5)2
_chemical_formula_sum 'Co4 Si16 O40'
_cell_volume 831.45
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-y, -x, -z+1/2'
7 '-x+1/2, y+1/2, -z+1/2'
8 'y, x, -z+1/2'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z+1/2'
14 'y+1/2, x+1/2, z+1/2'
15 'x, -y, z+1/2'
16 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 4 0.0 0.5 0.41 1.0
Si Si1 16 0.18 0.25 0.65 1.0
O O2 16 0.04 0.25 0.13 1.0
O O3 16 0.1 0.28 0.91 1.0
O O4 8 0.21 0.21 0.75 1.0
| data_Co(Si2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29
_cell_length_b 7.29
_cell_length_c 15.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(Si2O5)2
_chemical_formula_sum 'Co4 Si16 O40'
_cell_volume 831.45
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.25 0.25 0.59 1.0
Co Co1 1 0.75 0.75 0.91 1.0
Co Co2 1 0.75 0.75 0.41 1.0
Co Co3 1 0.25 0.25 0.09 1.0
Si Si4 1 0.93 0.5 0.65 1.0
Si Si5 1 0.57 1.0 0.65 1.0
Si Si6 1 0.0 0.43 0.85 1.0
Si Si7 1 0.5 0.57 0.65 1.0
Si Si8 1 1.0 0.93 0.65 1.0
Si Si9 1 0.07 0.0 0.85 1.0
Si Si10 1 0.43 0.5 0.85 1.0
Si Si11 1 0.5 0.07 0.85 1.0
Si Si12 1 0.07 0.5 0.35 1.0
Si Si13 1 0.43 0.0 0.35 1.0
Si Si14 1 1.0 0.57 0.15 1.0
Si Si15 1 0.5 0.43 0.35 1.0
Si Si16 1 0.0 0.07 0.35 1.0
Si Si17 1 0.93 1.0 0.15 1.0
Si Si18 1 0.57 0.5 0.15 1.0
Si Si19 1 0.5 0.93 0.15 1.0
O O20 1 0.03 0.35 0.59 1.0
O O21 1 0.47 0.15 0.59 1.0
O O22 1 0.85 0.53 0.91 1.0
O O23 1 0.35 0.47 0.59 1.0
O O24 1 0.15 0.03 0.59 1.0
O O25 1 0.97 0.85 0.91 1.0
O O26 1 0.53 0.65 0.91 1.0
O O27 1 0.65 0.97 0.91 1.0
O O28 1 0.97 0.65 0.41 1.0
O O29 1 0.53 0.85 0.41 1.0
O O30 1 0.15 0.47 0.09 1.0
O O31 1 0.65 0.53 0.41 1.0
O O32 1 0.85 0.97 0.41 1.0
O O33 1 0.03 0.15 0.09 1.0
O O34 1 0.47 0.35 0.09 1.0
O O35 1 1.0 0.29 0.37 1.0
O O36 1 0.35 0.03 0.09 1.0
O O37 1 0.5 0.79 0.63 1.0
O O38 1 0.21 0.5 0.87 1.0
O O39 1 0.71 0.5 0.63 1.0
O O40 1 0.79 0.0 0.63 1.0
O O41 1 1.0 0.21 0.87 1.0
O O42 1 0.5 0.29 0.87 1.0
O O43 1 0.29 1.0 0.87 1.0
O O44 1 0.46 0.96 0.25 1.0
O O45 1 0.54 0.46 0.25 1.0
O O46 1 0.96 0.04 0.25 1.0
O O47 1 0.04 0.54 0.25 1.0
O O48 1 0.54 0.04 0.75 1.0
O O49 1 0.46 0.54 0.75 1.0
O O50 1 0.04 0.96 0.75 1.0
O O51 1 0.96 0.46 0.75 1.0
O O52 1 0.71 0.0 0.13 1.0
O O53 1 0.5 0.71 0.13 1.0
O O54 1 0.0 0.79 0.13 1.0
O O55 1 0.21 1.0 0.37 1.0
O O56 1 0.29 0.5 0.37 1.0
O O57 1 0.79 0.5 0.13 1.0
O O58 1 0.5 0.21 0.37 1.0
O O59 1 0.0 0.71 0.63 1.0
| Co
Co 1 7.2
Co 1 5.8 2 73
Co 3 7.2 1 73 2 180
Si 3 4.3 2 31 1 -81
Si 3 4.3 5 62 2 0
Si 1 4.7 2 56 6 -111
Si 6 3.1 5 45 1 11
Si 5 3.1 6 45 3 90
Si 7 3.1 1 70 8 -128
Si 7 3.1 2 17 8 50
Si 10 3.1 11 45 7 180
Si 1 4.3 4 31 3 81
Si 1 4.3 13 62 4 0
Si 3 4.7 4 56 14 111
Si 14 3.1 13 45 3 -11
Si 13 3.1 14 45 1 -90
Si 15 3.1 3 70 16 128
Si 15 3.1 4 17 16 -50
Si 18 3.1 19 45 15 180
O 1 1.8 13 65 8 101
O 1 1.8 8 76 21 -177
O 2 1.8 11 76 5 -64
O 8 1.6 1 24 22 130
O 1 1.8 21 90 22 89
O 2 1.8 23 90 9 -61
O 11 1.6 2 24 23 130
O 2 1.8 26 90 27 -89
O 3 1.8 5 65 16 -101
O 3 1.8 16 76 29 177
O 4 1.8 19 76 13 64
O 16 1.6 3 24 29 53
O 3 1.8 29 90 30 -89
O 4 1.8 31 90 17 61
O 19 1.6 4 24 31 -130
O 29 2.7 32 73 16 -61
O 4 1.8 34 90 35 89
O 8 1.6 6 16 24 4
O 11 1.6 7 16 27 4
O 5 1.6 8 16 38 -121
O 22 2.6 40 78 5 4
O 23 2.6 12 61 5 -74
O 12 1.6 11 16 39 -121
O 28 2.7 27 73 39 5
O 20 1.6 30 22 3 -155
O 16 1.6 19 3 32 -79
O 36 2.6 14 63 15 -67
O 13 1.6 31 22 4 -155
O 12 1.6 41 20 43 103
O 8 1.6 11 3 39 40
O 44 2.6 39 78 38 67
O 5 1.6 40 109 42 -20
O 47 2.6 37 18 35 -95
O 20 1.6 19 16 45 -126
O 31 2.6 48 60 54 -78
O 30 2.6 45 60 13 -62
O 13 1.6 16 16 48 -126
O 19 1.6 15 16 35 -4
O 16 1.6 14 16 32 -4
O 51 2.6 21 18 24 95 | Co Co Co Co Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 7.29 7.29 15.63 90 90 90 | Co Co Co Co Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 24 o o o 0 20 o o o 0 21 o o o 0 23 o o o 1 26 o o o 1 27 o o o 1 22 o o o 1 25 o o o 2 31 o o o 2 29 o o o 2 28 o o o 2 32 o o o 3 33 o o o 3 30 o o o 3 36 o o o 3 34 o o o 4 39 o o o 4 20 + o o 4 51 o o o 4 59 + o o 5 37 o o o 5 21 o + o 5 48 o + o 5 40 o + o 6 41 - o o 6 51 - o o 6 22 - o o 6 38 o o o 7 23 o o o 7 49 o o o 7 37 o o o 7 39 o o o 8 40 o + o 8 59 + o o 8 24 + + o 8 50 + o o 9 50 o - o 9 25 - - o 9 41 - o o 9 43 o - o 10 38 o o o 10 42 o o o 10 49 o o o 10 26 o o o 11 43 o - o 11 48 o o o 11 27 o - o 11 42 o o o 12 35 - o o 12 47 o o o 12 28 - o o 12 56 o o o 13 55 o - o 13 44 o - o 13 29 o - o 13 58 o o o 14 57 o o o 14 30 + o o 14 47 + o o 14 54 + o o 15 56 o o o 15 58 o o o 15 45 o o o 15 31 o o o 16 46 - o o 16 32 - - o 16 35 - o o 16 55 o - o 17 52 o + o 17 54 + o o 17 33 + + o 17 46 o + o 18 34 o o o 18 45 o o o 18 53 o o o 18 57 o o o 19 53 o o o 19 36 o + o 19 44 o o o 19 52 o + o | 7.3 7.3 15.6
90 90 90
Co
0.25 0.25 0.59
Co
0.75 0.75 0.91
Co
0.75 0.75 0.41
Co
0.25 0.25 0.09
Si
0.93 0.50 0.65
Si
0.57 1.00 0.65
Si
0.00 0.43 0.85
Si
0.50 0.57 0.65
Si
1.00 0.93 0.65
Si
0.07 0.00 0.85
Si
0.43 0.50 0.85
Si
0.50 0.07 0.85
Si
0.07 0.50 0.35
Si
0.43 0.00 0.35
Si
1.00 0.57 0.15
Si
0.50 0.43 0.35
Si
0.00 0.07 0.35
Si
0.93 1.00 0.15
Si
0.57 0.50 0.15
Si
0.50 0.93 0.15
O
0.03 0.35 0.59
O
0.47 0.15 0.59
O
0.85 0.53 0.91
O
0.35 0.47 0.59
O
0.15 0.03 0.59
O
0.97 0.85 0.91
O
0.53 0.65 0.91
O
0.65 0.97 0.91
O
0.97 0.65 0.41
O
0.53 0.85 0.41
O
0.15 0.47 0.09
O
0.65 0.53 0.41
O
0.85 0.97 0.41
O
0.03 0.15 0.09
O
0.47 0.35 0.09
O
1.00 0.29 0.37
O
0.35 0.03 0.09
O
0.50 0.79 0.63
O
0.21 0.50 0.87
O
0.71 0.50 0.63
O
0.79 0.00 0.63
O
1.00 0.21 0.87
O
0.50 0.29 0.87
O
0.29 1.00 0.87
O
0.46 0.96 0.25
O
0.54 0.46 0.25
O
0.96 0.04 0.25
O
0.04 0.54 0.25
O
0.54 0.04 0.75
O
0.46 0.54 0.75
O
0.04 0.96 0.75
O
0.96 0.46 0.75
O
0.71 0.00 0.13
O
0.50 0.71 0.13
O
0.00 0.79 0.13
O
0.21 1.00 0.37
O
0.29 0.50 0.37
O
0.79 0.50 0.13
O
0.50 0.21 0.37
O
0.00 0.71 0.63 | mb-mp-gap-000405 | P4/ncc
Si (16g) [O][Si]([O])([O])[O]
O (16g) [Si]O[Co]
O (16g) [Si]O[Si]
Co (4c) [O][Co]([O])([O])[O]
O (8f) [Si]O[Si] |
Bi4Mg2O12Pr2 | Pr Pr Mg Mg Bi Bi Bi Bi O O O O O O O O O O O O | data_PrMg(BiO3)2
_symmetry_space_group_name_H-M Pmn2_1
_cell_length_a 8.55
_cell_length_b 6.08
_cell_length_c 5.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 31
_chemical_formula_structural PrMg(BiO3)2
_chemical_formula_sum 'Pr2 Mg2 Bi4 O12'
_cell_volume 303.17
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y, z'
4 'x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 2 0.0 0.69 0.01 1.0
Mg Mg1 2 0.0 0.25 0.51 1.0
Bi Bi2 4 0.25 0.76 0.5 1.0
O O3 4 0.17 0.43 0.33 1.0
O O4 4 0.18 0.92 0.17 1.0
O O5 2 0.0 0.32 0.84 1.0
O O6 2 0.0 0.85 0.64 1.0
| data_PrMg(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83
_cell_length_b 6.08
_cell_length_c 8.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 89.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMg(BiO3)2
_chemical_formula_sum 'Pr2 Mg2 Bi4 O12'
_cell_volume 303.17
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.01 0.94 0.75 1.0
Pr Pr1 1 0.51 0.56 0.25 1.0
Mg Mg2 1 0.51 0.5 0.75 1.0
Mg Mg3 1 0.01 0.0 0.25 1.0
Bi Bi4 1 0.0 0.49 0.0 1.0
Bi Bi5 1 0.0 0.49 0.5 1.0
Bi Bi6 1 0.5 0.01 0.5 1.0
Bi Bi7 1 0.5 0.01 1.0 1.0
O O8 1 0.14 0.4 0.25 1.0
O O9 1 0.17 0.17 0.93 1.0
O O10 1 0.17 0.17 0.57 1.0
O O11 1 0.33 0.68 0.58 1.0
O O12 1 0.33 0.68 0.92 1.0
O O13 1 0.34 0.93 0.25 1.0
O O14 1 0.64 0.1 0.75 1.0
O O15 1 0.67 0.33 0.07 1.0
O O16 1 0.67 0.33 0.43 1.0
O O17 1 0.83 0.82 0.08 1.0
O O18 1 0.83 0.82 0.42 1.0
O O19 1 0.84 0.57 0.75 1.0
| Pr
Pr 1 5.6
Mg 1 3.9 2 49
Mg 2 4.5 3 86 1 -92
Bi 4 3.6 2 52 1 97
Bi 1 3.5 4 1 3 148
Bi 4 3.6 3 34 2 96
Bi 3 3.6 7 72 6 120
O 5 2.3 6 24 2 45
O 8 2.3 3 61 6 -34
O 6 2.2 7 24 4 85
O 3 2.1 6 36 1 -58
O 3 2.1 1 44 12 174
O 2 2.4 12 70 9 96
O 7 2.3 8 24 3 54
O 2 2.3 9 95 5 -68
O 7 2.2 2 29 15 -39
O 2 2.8 16 75 14 -49
O 2 2.8 18 61 17 54
O 3 2.0 15 86 19 -50 | Pr Pr Mg Mg Bi Bi Bi Bi O O O O O O O O O O O O 5.83 6.08 8.55 90 90 89 | Pr Pr Mg Mg Bi Bi Bi Bi O O O O O O O O O O O O 0 19 - o o 0 14 - + o 0 10 o + o 0 9 o + o 1 8 o o o 1 13 o o o 1 15 o o o 1 16 o o o 2 11 o o o 2 12 o o o 2 19 o o o 2 14 o o o 3 17 - - o 3 18 - - o 3 13 o - o 3 8 o o o 4 15 - o o 4 19 - o - 4 17 - o o 4 9 o o - 4 8 o o o 4 12 o o - 5 16 - o o 5 18 - o o 5 19 - o o 5 8 o o o 5 10 o o o 5 11 o o o 6 13 o - o 6 11 o - o 6 10 o o o 6 18 o - o 6 16 o o o 6 14 o o o 7 12 o - o 7 13 o - + 7 9 o o o 7 17 o - + 7 14 o o o 7 15 o o + | 5.8 6.1 8.6
90 89 89
Pr
0.01 0.94 0.75
Pr
0.51 0.56 0.25
Mg
0.51 0.50 0.75
Mg
0.01 0.00 0.25
Bi
0.00 0.49 0.00
Bi
0.00 0.49 0.50
Bi
0.50 0.01 0.50
Bi
0.50 0.01 1.00
O
0.14 0.40 0.25
O
0.17 0.17 0.93
O
0.17 0.17 0.57
O
0.33 0.68 0.58
O
0.33 0.68 0.92
O
0.34 0.93 0.25
O
0.64 0.10 0.75
O
0.67 0.33 0.07
O
0.67 0.33 0.43
O
0.83 0.82 0.08
O
0.83 0.82 0.42
O
0.84 0.57 0.75 | mb-mp-gap-000409 | Pmn2_1
O (2a) [Mg]O[Bi].[Pr][Bi]
O (2a) [O][Bi]O[Bi][O].[O][Mg].[Pr]
Mg (2a) [O][Mg][O].[O].[O]
Pr (2a) [O][Pr]([O])([O])([O])([O])[O].[O].[O]
O (4b) [Mg]O[Bi]O[Bi].[Pr]
O (4b) [Mg]O[Bi][Pr][Bi]
Bi (4b) [O][Bi]([O])[O].[O].[O].[O] |
Mg4O36P8Sb8 | Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb Sb Sb P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_MgSb2P2O9
_symmetry_space_group_name_H-M Pnma
_cell_length_a 15.79
_cell_length_b 6.95
_cell_length_c 6.7
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural MgSb2P2O9
_chemical_formula_sum 'Mg4 Sb8 P8 O36'
_cell_volume 734.42
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.23 0.25 0.92 1.0
Sb Sb1 4 0.0 0.0 0.0 1.0
Sb Sb2 4 0.12 0.25 0.4 1.0
P P3 4 0.09 0.75 0.42 1.0
P P4 4 0.2 0.75 0.93 1.0
O O5 8 0.15 0.56 0.92 1.0
O O6 8 0.15 0.58 0.4 1.0
O O7 4 0.03 0.75 0.23 1.0
O O8 4 0.03 0.75 0.61 1.0
O O9 4 0.08 0.25 0.1 1.0
O O10 4 0.24 0.25 0.24 1.0
O O11 4 0.24 0.25 0.61 1.0
| data_MgSb2P2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95
_cell_length_b 6.7
_cell_length_c 15.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSb2P2O9
_chemical_formula_sum 'Mg4 Sb8 P8 O36'
_cell_volume 734.42
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75 0.92 0.77 1.0
Mg Mg1 1 0.75 0.58 0.27 1.0
Mg Mg2 1 0.25 0.42 0.73 1.0
Mg Mg3 1 0.25 0.08 0.23 1.0
Sb Sb4 1 0.75 0.4 0.88 1.0
Sb Sb5 1 0.25 0.6 0.12 1.0
Sb Sb6 1 0.25 0.9 0.62 1.0
Sb Sb7 1 0.75 0.1 0.38 1.0
Sb Sb8 1 0.5 0.0 0.0 1.0
Sb Sb9 1 0.5 0.5 0.5 1.0
Sb Sb10 1 0.0 0.5 0.5 1.0
Sb Sb11 1 0.0 0.0 0.0 1.0
P P12 1 0.25 0.42 0.91 1.0
P P13 1 0.75 0.58 0.09 1.0
P P14 1 0.75 0.92 0.59 1.0
P P15 1 0.25 0.08 0.41 1.0
P P16 1 0.75 0.43 0.7 1.0
P P17 1 0.75 0.07 0.2 1.0
P P18 1 0.25 0.93 0.8 1.0
P P19 1 0.25 0.57 0.3 1.0
O O20 1 0.06 0.58 0.35 1.0
O O21 1 0.56 0.42 0.65 1.0
O O22 1 0.94 0.08 0.15 1.0
O O23 1 0.44 0.92 0.85 1.0
O O24 1 0.94 0.42 0.65 1.0
O O25 1 0.44 0.58 0.35 1.0
O O26 1 0.06 0.92 0.85 1.0
O O27 1 0.56 0.08 0.15 1.0
O O28 1 0.25 0.27 0.47 1.0
O O29 1 0.75 0.73 0.53 1.0
O O30 1 0.75 0.77 0.03 1.0
O O31 1 0.25 0.23 0.97 1.0
O O32 1 0.75 0.1 0.92 1.0
O O33 1 0.25 0.9 0.08 1.0
O O34 1 0.25 0.6 0.58 1.0
O O35 1 0.75 0.4 0.42 1.0
O O36 1 0.75 0.24 0.76 1.0
O O37 1 0.25 0.76 0.24 1.0
O O38 1 0.25 0.74 0.74 1.0
O O39 1 0.75 0.26 0.26 1.0
O O40 1 0.42 0.1 0.35 1.0
O O41 1 0.92 0.9 0.65 1.0
O O42 1 0.58 0.6 0.15 1.0
O O43 1 0.08 0.4 0.85 1.0
O O44 1 0.58 0.9 0.65 1.0
O O45 1 0.08 0.1 0.35 1.0
O O46 1 0.42 0.4 0.85 1.0
O O47 1 0.92 0.6 0.15 1.0
O O48 1 0.75 0.39 0.03 1.0
O O49 1 0.25 0.11 0.74 1.0
O O50 1 0.25 0.39 0.24 1.0
O O51 1 0.75 0.61 0.76 1.0
O O52 1 0.75 0.11 0.53 1.0
O O53 1 0.25 0.89 0.47 1.0
O O54 1 0.25 0.61 0.97 1.0
O O55 1 0.75 0.89 0.26 1.0
| Mg
Mg 1 8.2
Mg 1 4.9 2 72
Mg 2 4.9 3 74 1 -180
Sb 1 3.9 3 56 2 -117
Sb 4 3.9 2 56 3 117
Sb 3 3.7 1 57 5 -178
Sb 2 3.7 4 57 6 178
Sb 4 4.1 6 73 2 -94
Sb 7 3.7 8 0 3 -77
Sb 10 3.5 7 62 3 77
Sb 9 3.5 4 65 6 -82
P 3 2.9 5 55 1 -112
P 2 2.9 6 55 9 57
P 1 2.9 7 55 10 48
P 4 2.9 8 55 10 -48
P 5 2.9 1 59 3 59
P 8 2.9 4 55 2 -68
P 7 2.9 1 55 3 68
P 6 2.9 4 59 2 -59
O 20 1.6 11 31 16 124
O 17 1.6 10 31 3 15
O 18 1.6 14 74 9 92
O 19 1.6 1 41 13 60
O 17 1.6 22 116 15 -71
O 20 1.6 10 31 2 -15
O 19 1.6 24 116 13 62
O 18 1.6 9 31 4 -15
O 16 1.6 10 31 11 -24
O 15 1.6 10 31 25 68
O 14 1.6 6 93 2 -129
O 13 1.6 5 93 3 129
O 5 2.1 32 68 13 -156
O 6 2.1 31 68 14 156
O 7 2.1 10 33 11 35
O 8 2.1 10 33 2 42
O 17 1.6 5 47 25 85
O 20 1.6 6 47 26 85
O 19 1.6 3 21 7 0
O 18 1.6 2 21 8 0
O 16 1.6 4 52 8 3
O 15 1.6 1 52 30 -85
O 14 1.6 2 52 6 3
O 13 1.6 3 52 32 -85
O 15 1.6 1 52 7 -3
O 16 1.6 4 52 41 170
O 13 1.6 3 52 5 -3
O 14 1.6 2 52 43 170
O 14 1.5 31 107 43 124
O 3 2.1 47 82 44 -85
O 20 1.6 4 19 6 0
O 17 1.6 1 19 5 0
O 8 2.4 36 72 25 21
O 7 2.4 35 72 26 21
O 13 1.5 32 107 47 -124
O 2 2.1 43 82 48 85 | Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb Sb Sb P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 6.95 6.7 15.79 90 90 90 | Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb Sb Sb P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 44 o o o 0 23 o o o 0 51 o o o 0 41 o o o 0 26 + o o 0 36 o + o 0 32 o + o 1 42 o o o 1 25 o o o 1 39 o o o 1 55 o o o 1 47 o o o 1 20 + o o 1 35 o o o 2 24 - o o 2 43 o o o 2 21 o o o 2 49 o o o 2 46 o o o 2 38 o o o 2 34 o o o 3 22 - o o 3 45 o o o 3 37 o - o 3 27 o o o 3 50 o o o 3 40 o o o 3 33 o - o 4 46 o o o 4 36 o o o 4 48 o o + 4 32 o o o 4 43 + o o 4 51 o o o 5 47 - o o 5 50 o o o 5 42 o o o 5 33 o o o 5 54 o o - 5 37 o o o 6 41 - o o 6 53 o o o 6 34 o o o 6 38 o o o 6 49 o + o 6 44 o o o 7 40 o o o 7 45 + o o 7 55 o - o 7 39 o o o 7 52 o o o 7 35 o o o 8 23 o - - 8 33 o - o 8 31 o o - 8 30 o - o 8 32 o o - 8 27 o o o 9 28 o o o 9 25 o o o 9 34 o o o 9 35 o o o 9 21 o o o 9 29 o o o 10 35 - o o 10 24 - o o 10 29 - o o 10 28 o o o 10 20 o o o 10 34 o o o 11 30 - - o 11 32 - o - 11 22 - o o 11 26 o - - 11 33 o - o 11 31 o o - 12 43 o o o 12 46 o o o 12 31 o o o 12 54 o o o 13 42 o o o 13 48 o o o 13 30 o o o 13 47 o o o 14 44 o o o 14 29 o o o 14 41 o o o 14 52 o + o 15 45 o o o 15 53 o - o 15 40 o o o 15 28 o o o 16 21 o o o 16 24 o o o 16 36 o o o 16 51 o o o 17 27 o o o 17 55 o - o 17 22 o o o 17 39 o o o 18 26 o o o 18 38 o o o 18 23 o o o 18 49 o + o 19 20 o o o 19 50 o o o 19 37 o o o 19 25 o o o 20 35 - o o 21 34 o o o 22 33 + - o 23 32 o + o 24 34 + o o 25 35 o o o 26 32 - + o 27 33 o - o 32 36 o o o 32 48 o o + 33 54 o o - 33 37 o o o 34 53 o o o 34 38 o o o 35 39 o o o 35 52 o o o | 6.9 6.7 15.8
90 90 90
Mg
0.75 0.92 0.77
Mg
0.75 0.58 0.27
Mg
0.25 0.42 0.73
Mg
0.25 0.08 0.23
Sb
0.75 0.40 0.88
Sb
0.25 0.60 0.12
Sb
0.25 0.90 0.62
Sb
0.75 0.10 0.38
Sb
0.50 0.00 0.00
Sb
0.50 0.50 0.50
Sb
0.00 0.50 0.50
Sb
0.00 0.00 0.00
P
0.25 0.42 0.91
P
0.75 0.58 0.09
P
0.75 0.92 0.59
P
0.25 0.08 0.41
P
0.75 0.43 0.70
P
0.75 0.07 0.20
P
0.25 0.93 0.80
P
0.25 0.57 0.30
O
0.06 0.58 0.35
O
0.56 0.42 0.65
O
0.94 0.08 0.15
O
0.44 0.92 0.85
O
0.94 0.42 0.65
O
0.44 0.58 0.35
O
0.06 0.92 0.85
O
0.56 0.08 0.15
O
0.25 0.27 0.47
O
0.75 0.73 0.53
O
0.75 0.77 0.03
O
0.25 0.23 0.97
O
0.75 0.10 0.92
O
0.25 0.90 0.08
O
0.25 0.60 0.58
O
0.75 0.40 0.42
O
0.75 0.24 0.76
O
0.25 0.76 0.24
O
0.25 0.74 0.74
O
0.75 0.26 0.26
O
0.42 0.10 0.35
O
0.92 0.90 0.65
O
0.58 0.60 0.15
O
0.08 0.40 0.85
O
0.58 0.90 0.65
O
0.08 0.10 0.35
O
0.42 0.40 0.85
O
0.92 0.60 0.15
O
0.75 0.39 0.03
O
0.25 0.11 0.74
O
0.25 0.39 0.24
O
0.75 0.61 0.76
O
0.75 0.11 0.53
O
0.25 0.89 0.47
O
0.25 0.61 0.97
O
0.75 0.89 0.26 | mb-mp-gap-000412 | Pnma
Sb (4a) [O][Sb]([O])[O].[O].[O].[O]
O (4c) O=[P]
O (4c) O=[P]
O (4c) [Mg]O[P]
O (4c) [Mg]O[P].[Sb]
P (4c) [O]P(=O)([O])[O]
P (4c) [O]P(=O)([O])[O]
Mg (4c) [O][Mg][O].[O].[O].[O].[O].[O]
O (4c) [O][Sb](O[Sb][O])O[Sb](O[Mg])[O]
Sb (4c) [O][Sb]([O])[O].[O].[O].[O]
O (8d) O=[P]
O (8d) O=[P] |
Mn4O8Zn4 | Mn Mn Mn Mn Zn Zn Zn Zn O O O O O O O O | data_MnZnO2
_symmetry_space_group_name_H-M P-1
_cell_length_a 3.13
_cell_length_b 8.17
_cell_length_c 8.52
_cell_angle_alpha 91.26
_cell_angle_beta 94.97
_cell_angle_gamma 91.95
_symmetry_Int_Tables_number 2
_chemical_formula_structural MnZnO2
_chemical_formula_sum 'Mn4 Zn4 O8'
_cell_volume 216.81
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 2 0.22 0.91 0.28 1.0
Mn Mn1 2 0.48 0.75 0.93 1.0
Zn Zn2 2 0.15 0.42 0.75 1.0
Zn Zn3 2 0.26 0.25 0.39 1.0
O O4 2 0.02 0.75 0.09 1.0
O O5 2 0.26 0.23 0.61 1.0
O O6 2 0.29 0.89 0.73 1.0
O O7 2 0.34 0.43 0.24 1.0
| data_MnZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13
_cell_length_b 8.17
_cell_length_c 8.82
_cell_angle_alpha 88.09
_cell_angle_beta 74.25
_cell_angle_gamma 88.05
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnO2
_chemical_formula_sum 'Mn4 Zn4 O8'
_cell_volume 216.81
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.44 0.24 0.59 1.0
Mn Mn1 1 0.07 0.4 0.23 1.0
Mn Mn2 1 0.93 0.58 0.8 1.0
Mn Mn3 1 0.55 0.74 0.44 1.0
Zn Zn4 1 0.39 0.07 0.27 1.0
Zn Zn5 1 0.6 0.91 0.76 1.0
Zn Zn6 1 0.12 0.74 0.13 1.0
Zn Zn7 1 0.87 0.24 0.9 1.0
O O8 1 0.94 0.74 0.6 1.0
O O9 1 0.44 0.38 0.78 1.0
O O10 1 0.55 0.6 0.24 1.0
O O11 1 0.06 0.24 0.43 1.0
O O12 1 0.09 0.06 0.76 1.0
O O13 1 0.65 0.26 0.12 1.0
O O14 1 0.91 0.92 0.27 1.0
O O15 1 0.34 0.72 0.91 1.0
| Mn
Mn 1 3.8
Mn 1 4.0 2 114
Mn 3 3.8 2 34 1 180
Zn 2 2.9 1 55 4 151
Zn 3 2.9 4 55 1 -151
Zn 2 2.8 4 57 5 -154
Zn 3 2.8 1 57 6 154
O 6 2.1 4 39 3 35
O 1 2.1 8 38 3 -40
O 4 2.1 7 38 2 40
O 5 2.1 1 39 2 -35
O 1 2.2 10 86 12 -100
O 5 2.0 2 48 12 -139
O 4 2.2 11 86 9 100
O 6 2.0 3 48 9 139 | Mn Mn Mn Mn Zn Zn Zn Zn O O O O O O O O 3.13 8.17 8.82 88 74 88 | Mn Mn Mn Mn Zn Zn Zn Zn O O O O O O O O 0 12 o o o 0 11 o o o 0 11 + o o 0 9 o o o 1 13 - o o 1 13 o o o 1 11 o o o 1 10 - o o 1 10 o o o 2 9 o o o 2 9 + o o 2 15 o o o 2 15 + o o 2 8 o o o 3 10 o o o 3 8 - o o 3 8 o o o 3 14 o o o 4 14 - - o 4 14 o - o 4 11 o o o 4 13 o o o 5 15 o o o 5 12 o + o 5 12 + + o 5 8 o o o 6 10 - o o 6 10 o o o 6 14 - o o 6 15 o o - 7 9 o o o 7 9 + o o 7 13 o o + 7 12 + o o | 3.1 8.2 8.8
88 74 88
Mn
0.44 0.24 0.59
Mn
0.07 0.40 0.23
Mn
0.93 0.58 0.80
Mn
0.55 0.74 0.44
Zn
0.39 0.07 0.27
Zn
0.60 0.91 0.76
Zn
0.12 0.74 0.13
Zn
0.87 0.24 0.90
O
0.94 0.74 0.60
O
0.44 0.38 0.78
O
0.55 0.60 0.24
O
0.06 0.24 0.43
O
0.09 0.06 0.76
O
0.65 0.26 0.12
O
0.91 0.92 0.27
O
0.34 0.72 0.91 | mb-mp-gap-000426 | P-1
O (2i) [Mn][Mn][Zn]O[Zn]
O (2i) [Mn][Zn]O[Mn].[Mn]
O (2i) [Mn][Zn]O[Zn].[Zn]
Mn (2i) [O][Mn]([O])([O])([O])[O]
Mn (2i) [O][Mn]([O])([O])[O]
Zn (2i) [O][Zn]([O])([O])[O]
Zn (2i) [O][Zn]([O])([O])[O]
O (2i) [Zn][Mn][Mn][Zn]1O[Mn]1 |
Bi12O24Zn6 | Zn Zn Zn Zn Zn Zn Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O O O O O O O O O | data_Zn(BiO2)2
_symmetry_space_group_name_H-M P1
_cell_length_a 6.77
_cell_length_b 6.79
_cell_length_c 16.53
_cell_angle_alpha 87.53
_cell_angle_beta 87.63
_cell_angle_gamma 62.73
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(BiO2)2
_chemical_formula_sum 'Zn6 Bi12 O24'
_cell_volume 674.02
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.14 0.65 0.34 1.0
Zn Zn1 1 0.32 0.82 0.2 1.0
Zn Zn2 1 0.65 0.15 0.81 1.0
Zn Zn3 1 0.84 0.34 0.66 1.0
Zn Zn4 1 0.85 0.35 0.04 1.0
Zn Zn5 1 1.0 0.5 0.5 1.0
Bi Bi6 1 0.0 0.0 0.5 1.0
Bi Bi7 1 0.14 0.63 0.96 1.0
Bi Bi8 1 0.14 0.16 0.83 1.0
Bi Bi9 1 0.17 0.67 0.72 1.0
Bi Bi10 1 0.33 0.34 0.16 1.0
Bi Bi11 1 0.49 0.99 0.62 1.0
Bi Bi12 1 0.5 0.51 0.5 1.0
Bi Bi13 1 0.51 0.01 1.0 1.0
Bi Bi14 1 0.52 0.02 0.37 1.0
Bi Bi15 1 0.66 0.65 0.83 1.0
Bi Bi16 1 0.83 0.33 0.29 1.0
Bi Bi17 1 0.84 0.83 0.17 1.0
O O18 1 0.02 0.52 0.25 1.0
O O19 1 0.03 0.95 0.26 1.0
O O20 1 0.11 0.21 0.58 1.0
O O21 1 0.17 0.22 0.08 1.0
O O22 1 0.17 0.67 0.59 1.0
O O23 1 0.2 0.7 0.1 1.0
O O24 1 0.28 0.39 0.43 1.0
O O25 1 0.31 0.81 0.91 1.0
O O26 1 0.35 0.85 0.42 1.0
O O27 1 0.37 0.3 0.9 1.0
O O28 1 0.45 0.53 0.26 1.0
O O29 1 0.48 0.98 0.24 1.0
O O30 1 0.5 0.0 0.75 1.0
O O31 1 0.55 0.46 0.75 1.0
O O32 1 0.67 0.17 0.58 1.0
O O33 1 0.67 0.17 0.07 1.0
O O34 1 0.72 0.61 0.58 1.0
O O35 1 0.72 0.67 0.08 1.0
O O36 1 0.81 0.87 0.9 1.0
O O37 1 0.83 0.33 0.42 1.0
O O38 1 0.86 0.36 0.92 1.0
O O39 1 0.87 0.79 0.42 1.0
O O40 1 0.95 0.06 0.75 1.0
O O41 1 0.98 0.48 0.75 1.0
| data_Zn(BiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79
_cell_length_b 7.05
_cell_length_c 20.72
_cell_angle_alpha 59.12
_cell_angle_beta 57.32
_cell_angle_gamma 58.48
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(BiO2)2
_chemical_formula_sum 'Zn6 Bi12 O24'
_cell_volume 674.02
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.15 0.11 0.04 1.0
Zn Zn1 1 0.46 0.52 0.34 1.0
Zn Zn2 1 0.95 0.48 0.2 1.0
Zn Zn3 1 0.51 0.5 0.66 1.0
Zn Zn4 1 1.0 0.5 0.5 1.0
Zn Zn5 1 0.99 0.54 0.81 1.0
Bi Bi6 1 0.51 0.99 0.17 1.0
Bi Bi7 1 0.17 0.11 0.37 1.0
Bi Bi8 1 0.52 0.49 1.0 1.0
Bi Bi9 1 0.51 0.5 0.16 1.0
Bi Bi10 1 0.51 0.0 0.5 1.0
Bi Bi11 1 0.12 0.11 0.72 1.0
Bi Bi12 1 0.5 0.5 0.5 1.0
Bi Bi13 1 0.47 0.02 0.83 1.0
Bi Bi14 1 0.87 0.89 0.29 1.0
Bi Bi15 1 0.47 0.51 0.83 1.0
Bi Bi16 1 0.86 0.9 0.62 1.0
Bi Bi17 1 0.81 0.9 0.96 1.0
O O18 1 0.31 0.2 0.08 1.0
O O19 1 0.22 0.28 0.24 1.0
O O20 1 0.31 0.75 0.08 1.0
O O21 1 0.77 0.26 0.07 1.0
O O22 1 0.24 0.3 0.43 1.0
O O23 1 0.28 0.73 0.25 1.0
O O24 1 0.25 0.24 0.59 1.0
O O25 1 0.72 0.29 0.26 1.0
O O26 1 0.24 0.71 0.42 1.0
O O27 1 0.79 0.7 0.1 1.0
O O28 1 0.77 0.23 0.42 1.0
O O29 1 0.71 0.71 0.26 1.0
O O30 1 0.26 0.3 0.75 1.0
O O31 1 0.26 0.75 0.58 1.0
O O32 1 0.74 0.31 0.58 1.0
O O33 1 0.26 0.71 0.75 1.0
O O34 1 0.3 0.22 0.92 1.0
O O35 1 0.74 0.75 0.42 1.0
O O36 1 0.71 0.27 0.75 1.0
O O37 1 0.75 0.7 0.58 1.0
O O38 1 0.21 0.77 0.91 1.0
O O39 1 0.78 0.29 0.9 1.0
O O40 1 0.75 0.75 0.75 1.0
O O41 1 0.78 0.73 0.9 1.0
| Zn
Zn 1 9.4
Zn 2 3.0 1 81
Zn 2 6.9 3 112 1 164
Zn 4 3.2 2 63 3 4
Zn 4 5.7 5 89 2 -176
Bi 3 3.3 2 66 5 -110
Bi 2 3.9 3 110 7 113
Bi 6 3.5 4 95 5 -175
Bi 3 3.3 7 64 2 75
Bi 2 3.5 8 64 3 -104
Bi 11 4.1 4 43 5 170
Bi 5 3.4 4 63 2 -1
Bi 4 3.4 12 60 5 -115
Bi 3 3.8 7 67 13 -47
Bi 4 3.4 6 34 14 53
Bi 6 3.8 4 44 5 54
Bi 9 3.9 6 72 16 -144
O 1 2.0 10 7 8 -97
O 8 2.3 10 37 19 -18
O 10 2.3 20 89 19 53
O 10 2.5 21 86 19 44
O 2 2.1 11 43 8 34
O 2 2.1 7 43 10 -51
O 12 2.2 11 29 13 33
O 3 2.1 2 47 10 -54
O 2 2.1 13 44 23 86
O 3 2.1 10 45 7 -53
O 11 2.4 13 43 2 66
O 3 2.1 2 46 15 -17
O 4 2.2 14 42 12 26
O 13 2.4 4 45 31 89
O 4 2.1 5 42 13 48
O 4 2.2 16 43 31 83
O 16 2.2 14 40 31 112
O 15 2.2 13 29 5 -35
O 4 2.2 14 44 16 53
O 5 2.1 4 41 17 -19
O 16 2.4 9 50 35 102
O 6 2.2 9 43 16 -56
O 6 2.1 17 27 16 -35
O 6 2.2 18 18 9 33 | Zn Zn Zn Zn Zn Zn Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O O O O O O O O O 6.79 7.05 20.72 59 57 58 | Zn Zn Zn Zn Zn Zn Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O O O O O O O O O 0 21 - o o 0 20 o - o 0 34 o o - 0 18 o o o 1 22 o o o 1 23 o o o 1 26 o o o 1 25 o o o 1 29 o o o 2 25 o o o 2 27 o o o 2 29 o o o 2 19 + o o 3 30 o o o 3 31 o o o 3 33 o o o 3 32 o o o 3 36 o o o 3 37 o o o 4 32 o o o 4 35 o o o 4 37 o o o 4 22 + o o 4 24 + o o 4 26 + o o 5 39 o o o 5 40 o o o 5 41 o o o 5 30 + o o 5 33 + o o 6 23 o o o 6 18 o + o 6 19 o + o 6 27 o o o 6 29 o o o 6 21 o + o 7 26 o - o 7 28 - o o 7 19 o o o 7 22 o o o 8 18 o o + 8 38 o o o 8 20 o o + 8 39 o o o 8 21 o o + 8 41 o o o 9 19 o o o 9 20 o o o 9 23 o o o 9 21 o o o 9 25 o o o 9 27 o o o 10 31 o - o 10 22 o o o 10 24 o o o 10 35 o - o 10 37 o - o 10 28 o o o 11 33 o - o 11 36 - o o 11 24 o o o 11 30 o o o 12 24 o o o 12 26 o o o 12 31 o o o 12 28 o o o 12 32 o o o 12 35 o o o 13 38 o - o 13 30 o o o 13 34 o o o 13 40 o - o 13 41 o - o 13 36 o o o 14 29 o o o 14 35 o o o 14 25 o + o 14 23 + o o 15 34 o o o 15 33 o o o 15 38 o o o 15 36 o o o 15 39 o o o 15 40 o o o 16 37 o o o 16 40 o o o 16 31 + o o 16 32 o + o 17 41 o o o 17 27 o o + 17 38 + o o 17 39 o + o | 6.8 7.1 20.7
59 57 58
Zn
0.15 0.11 0.04
Zn
0.46 0.52 0.34
Zn
0.95 0.48 0.20
Zn
0.51 0.50 0.66
Zn
1.00 0.50 0.50
Zn
0.99 0.54 0.81
Bi
0.51 0.99 0.17
Bi
0.17 0.11 0.37
Bi
0.52 0.49 1.00
Bi
0.51 0.50 0.16
Bi
0.51 0.00 0.50
Bi
0.12 0.11 0.72
Bi
0.50 0.50 0.50
Bi
0.47 0.02 0.83
Bi
0.87 0.89 0.29
Bi
0.47 0.51 0.83
Bi
0.86 0.90 0.62
Bi
0.81 0.90 0.96
O
0.31 0.20 0.08
O
0.22 0.28 0.24
O
0.31 0.75 0.08
O
0.77 0.26 0.07
O
0.24 0.30 0.43
O
0.28 0.73 0.25
O
0.25 0.24 0.59
O
0.72 0.29 0.26
O
0.24 0.71 0.42
O
0.79 0.70 0.10
O
0.77 0.23 0.42
O
0.71 0.71 0.26
O
0.26 0.30 0.75
O
0.26 0.75 0.58
O
0.74 0.31 0.58
O
0.26 0.71 0.75
O
0.30 0.22 0.92
O
0.74 0.75 0.42
O
0.71 0.27 0.75
O
0.75 0.70 0.58
O
0.21 0.77 0.91
O
0.78 0.29 0.90
O
0.75 0.75 0.75
O
0.78 0.73 0.90 | mb-mp-gap-000434 | P1
O (1a) [Bi]O[Bi].[Bi].[Bi]
O (1a) [Bi]O[Bi].[Zn].[Bi]
O (1a) [Bi]O[Bi].[Zn].[Bi]
O (1a) [Bi]O[Bi].[Zn].[Bi]
O (1a) [Bi]O[Bi].[Zn].[Bi]
Bi (1a) [O][Bi]([O])[O].[O]
Bi (1a) [O][Bi]([O])[O].[O]
Bi (1a) [O][Bi]([O])[O].[O]
Bi (1a) [O][Bi]([O])[O].[O]
Bi (1a) [O][Bi]([O])[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Zn (1a) [O][Zn]([O])([O])([O])[O]
Zn (1a) [O][Zn]([O])([O])([O])[O].[O]
Zn (1a) [O][Zn]([O])([O])([O])[O].[O]
Zn (1a) [O][Zn]([O])([O])[O]
Zn (1a) [O][Zn]([O])([O])[O]
Zn (1a) [O][Zn]([O])([O])[O].[O].[O]
O (1a) [Zn]O[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi].[Bi]
O (1a) [Zn]O[Zn].[Bi].[Bi]
O (1a) [Zn]O[Zn].[Bi].[Bi]
O (1a) [Zn]O[Zn].[Bi].[Bi]
O (1a) [Zn]O[Zn].[Bi].[Bi]
O (1a) [Zn]O[Zn].[Bi].[Bi]
O (1a) [Zn]O[Zn].[Bi].[Bi]
O (1a) [Zn]O[Zn].[Bi].[Bi]
O (1a) [Zn]O[Zn].[Bi].[Bi] |
Al2F30Sn6 | Al Al Sn Sn Sn Sn Sn Sn F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F | data_AlSn3F15
_symmetry_space_group_name_H-M P2_1/m
_cell_length_a 5.85
_cell_length_b 10.13
_cell_length_c 10.07
_cell_angle_alpha 90.0
_cell_angle_beta 105.88
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 11
_chemical_formula_structural AlSn3F15
_chemical_formula_sum 'Al2 Sn6 F30'
_cell_volume 573.93
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z'
4 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 2 0.46 0.75 0.24 1.0
Sn Sn1 4 0.02 0.05 0.17 1.0
Sn Sn2 2 0.0 0.0 0.5 1.0
F F3 4 0.1 0.09 0.7 1.0
F F4 4 0.13 0.09 0.99 1.0
F F5 4 0.17 0.1 0.37 1.0
F F6 4 0.27 0.61 0.55 1.0
F F7 4 0.29 0.6 0.21 1.0
F F8 4 0.3 0.62 0.87 1.0
F F9 2 0.14 0.25 0.17 1.0
F F10 2 0.39 0.25 0.6 1.0
F F11 2 0.42 0.25 0.89 1.0
| data_AlSn3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07
_cell_length_b 5.85
_cell_length_c 10.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 105.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSn3F15
_chemical_formula_sum 'Al2 Sn6 F30'
_cell_volume 573.93
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.9 0.46 0.25 1.0
Al Al1 1 0.43 0.54 0.75 1.0
Sn Sn2 1 0.17 0.0 0.5 1.0
Sn Sn3 1 0.5 0.98 0.45 1.0
Sn Sn4 1 0.83 0.02 0.55 1.0
Sn Sn5 1 0.17 0.0 0.0 1.0
Sn Sn6 1 0.5 0.98 0.05 1.0
Sn Sn7 1 0.83 0.02 0.95 1.0
F F8 1 0.07 0.61 0.25 1.0
F F9 1 0.49 0.86 0.25 1.0
F F10 1 0.77 0.58 0.25 1.0
F F11 1 0.27 0.39 0.75 1.0
F F12 1 0.56 0.42 0.75 1.0
F F13 1 0.84 0.14 0.75 1.0
F F14 1 0.04 0.17 0.6 1.0
F F15 1 0.37 0.1 0.59 1.0
F F16 1 0.66 0.13 0.59 1.0
F F17 1 0.29 0.83 0.4 1.0
F F18 1 0.68 0.87 0.41 1.0
F F19 1 0.97 0.9 0.41 1.0
F F20 1 0.11 0.73 0.89 1.0
F F21 1 0.46 0.71 0.9 1.0
F F22 1 0.8 0.7 0.88 1.0
F F23 1 0.22 0.27 0.11 1.0
F F24 1 0.54 0.3 0.12 1.0
F F25 1 0.88 0.29 0.1 1.0
F F26 1 0.22 0.27 0.39 1.0
F F27 1 0.54 0.3 0.38 1.0
F F28 1 0.88 0.29 0.4 1.0
F F29 1 0.11 0.73 0.61 1.0
F F30 1 0.46 0.71 0.6 1.0
F F31 1 0.8 0.7 0.62 1.0
F F32 1 0.04 0.17 0.9 1.0
F F33 1 0.37 0.1 0.91 1.0
F F34 1 0.66 0.13 0.91 1.0
F F35 1 0.29 0.83 0.1 1.0
F F36 1 0.68 0.87 0.09 1.0
F F37 1 0.97 0.9 0.09 1.0
| Al
Al 1 7.0
Sn 2 4.4 1 80
Sn 2 3.9 3 89 1 59
Sn 1 3.9 2 59 3 -85
Sn 3 5.1 4 85 1 -69
Sn 4 4.0 6 52 1 82
Sn 5 4.0 2 71 1 148
F 3 4.7 6 58 4 48
F 4 2.1 7 18 9 73
F 1 1.6 10 0 4 105
F 2 1.7 3 44 4 119
F 2 1.6 12 123 5 -22
F 5 2.1 8 18 13 45
F 3 2.1 12 54 2 -151
F 3 2.1 12 55 13 8
F 5 2.1 14 71 13 -11
F 4 2.1 10 72 9 0
F 4 2.1 10 71 11 11
F 11 2.8 19 63 1 -29
F 12 3.2 2 104 15 -117
F 2 1.8 13 104 12 120
F 13 2.8 22 77 14 -29
F 6 1.9 9 28 10 12
F 11 2.8 24 24 10 -156
F 1 1.8 11 104 25 30
F 3 1.9 15 88 24 25
F 25 2.7 17 20 16 38
F 1 1.8 5 6 11 77
F 18 2.8 21 19 15 60
F 2 1.8 4 6 13 -77
F 23 2.7 19 20 20 -38
F 12 2.7 15 66 21 60
F 12 2.7 13 60 2 -136
F 8 2.1 14 71 13 11
F 7 2.1 10 72 9 0
F 7 2.1 10 71 11 -11
F 11 2.8 37 63 1 29 | Al Al Sn Sn Sn Sn Sn Sn F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 10.07 5.85 10.13 90 90 105 | Al Al Sn Sn Sn Sn Sn Sn F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 10 o o o 0 25 o o o 0 28 o o o 0 8 + o o 1 11 o o o 1 30 o o o 1 21 o o o 1 12 o o o 2 19 - - o 2 29 o - o 2 14 o o o 2 17 o - o 2 26 o o o 2 15 o o o 3 17 o o o 3 30 o o o 3 27 o + o 3 15 o + o 3 18 o o o 3 9 o o o 3 16 o + o 4 18 o - o 4 16 o o o 4 13 o o o 4 19 o - o 4 31 o - o 4 28 o o o 4 14 + o o 5 20 o - - 5 37 - - o 5 32 o o - 5 35 o - o 5 33 o o - 5 23 o o o 6 21 o o - 6 35 o o o 6 33 o + - 6 24 o + o 6 36 o o o 6 9 o o o 6 34 o + - 7 36 o - + 7 34 o o o 7 13 o o o 7 22 o - o 7 37 o - + 7 32 + o o 7 25 o o + 9 35 o o o 9 17 o o o 9 36 o o o 9 18 o o o 13 16 o o o 13 34 o o o 13 14 + o o 13 32 + o o 14 19 - - o 15 17 o - o 15 30 o - o 15 27 o o o 16 18 o - o 19 31 o o o 19 28 o + o 21 33 o + o 22 37 o o + 24 33 o o - 25 37 o - o 32 37 - - + 33 35 o - + 34 36 o - + | 10.1 5.8 10.1
90 90 105
Al
0.90 0.46 0.25
Al
0.43 0.54 0.75
Sn
0.17 0.00 0.50
Sn
0.50 0.98 0.45
Sn
0.83 0.02 0.55
Sn
0.17 0.00 0.00
Sn
0.50 0.98 0.05
Sn
0.83 0.02 0.95
F
0.07 0.61 0.25
F
0.49 0.86 0.25
F
0.77 0.58 0.25
F
0.27 0.39 0.75
F
0.56 0.42 0.75
F
0.84 0.14 0.75
F
0.04 0.17 0.60
F
0.37 0.10 0.59
F
0.66 0.13 0.59
F
0.29 0.83 0.40
F
0.68 0.87 0.41
F
0.97 0.90 0.41
F
0.11 0.73 0.89
F
0.46 0.71 0.90
F
0.80 0.70 0.88
F
0.22 0.27 0.11
F
0.54 0.30 0.12
F
0.88 0.29 0.10
F
0.22 0.27 0.39
F
0.54 0.30 0.38
F
0.88 0.29 0.40
F
0.11 0.73 0.61
F
0.46 0.71 0.60
F
0.80 0.70 0.62
F
0.04 0.17 0.90
F
0.37 0.10 0.91
F
0.66 0.13 0.91
F
0.29 0.83 0.10
F
0.68 0.87 0.09
F
0.97 0.90 0.09 | mb-mp-gap-000437 | P2_1/m
Sn (2c) F[Sn](F)(F)F.[F].[F]
F (2e) F[Al]
F (2e) F[Al]
Al (2e) F[Al](F)(F)F
F (2e) F[Sn](F)(F)F.F[Sn](F)F
F (4f) F[Al].[Sn]
F (4f) F[Sn]
F (4f) F[Sn]
F (4f) F[Sn](F)(F)F.F[Sn](F)F.[F]
F (4f) F[Sn](F)(F)F.F[Sn](F)F.[F].[F]
Sn (4f) F[Sn](F)(F)F.[F].[F].[F]
F (4f) F[Sn](F)F.F[Sn](F)F.[F] |
Ba2Cu8O14Y2 | Ba Ba Y Y Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O | data_BaYCu4O7
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 6.31
_cell_length_b 6.31
_cell_length_c 10.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 186
_chemical_formula_structural BaYCu4O7
_chemical_formula_sum 'Ba2 Y2 Cu8 O14'
_cell_volume 360.64
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 2 0.33 0.67 0.98 1.0
Y Y1 2 0.33 0.67 0.38 1.0
Cu Cu2 6 0.17 0.34 0.69 1.0
Cu Cu3 2 0.0 0.0 0.44 1.0
O O4 6 0.02 0.51 0.76 1.0
O O5 6 0.16 0.84 0.51 1.0
O O6 2 0.0 0.0 0.25 1.0
| data_BaYCu4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31
_cell_length_b 6.31
_cell_length_c 10.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCu4O7
_chemical_formula_sum 'Ba2 Y2 Cu8 O14'
_cell_volume 360.64
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.67 0.33 0.48 1.0
Ba Ba1 1 0.33 0.67 0.98 1.0
Y Y2 1 0.67 0.33 0.88 1.0
Y Y3 1 0.33 0.67 0.38 1.0
Cu Cu4 1 0.83 0.17 0.19 1.0
Cu Cu5 1 0.66 0.83 0.69 1.0
Cu Cu6 1 0.17 0.34 0.69 1.0
Cu Cu7 1 0.83 0.66 0.19 1.0
Cu Cu8 1 0.34 0.17 0.19 1.0
Cu Cu9 1 0.17 0.83 0.69 1.0
Cu Cu10 1 0.0 0.0 0.44 1.0
Cu Cu11 1 0.0 0.0 0.94 1.0
O O12 1 0.84 0.16 0.01 1.0
O O13 1 0.67 0.84 0.51 1.0
O O14 1 0.16 0.33 0.51 1.0
O O15 1 0.84 0.67 0.01 1.0
O O16 1 0.33 0.16 0.01 1.0
O O17 1 0.16 0.84 0.51 1.0
O O18 1 0.0 0.0 0.75 1.0
O O19 1 0.0 0.0 0.25 1.0
O O20 1 0.51 0.49 0.26 1.0
O O21 1 0.02 0.51 0.76 1.0
O O22 1 0.49 0.98 0.76 1.0
O O23 1 0.51 0.02 0.26 1.0
O O24 1 0.49 0.51 0.76 1.0
O O25 1 0.98 0.49 0.26 1.0
| Ba
Ba 1 6.4
Y 2 3.8 1 38
Y 1 3.8 2 72 3 180
Cu 1 3.6 4 104 3 -180
Cu 2 3.6 4 30 3 60
Cu 6 3.1 2 64 4 -34
Cu 5 3.1 1 64 4 34
Cu 8 3.1 5 60 1 -74
Cu 7 3.1 6 60 2 74
Cu 7 3.2 9 30 1 -130
Cu 7 3.2 2 65 3 72
O 5 1.9 8 91 9 91
O 6 1.9 4 30 1 71
O 7 1.9 11 34 4 0
O 8 1.9 13 60 5 180
O 9 1.9 16 60 13 -74
O 10 1.9 4 30 15 -132
O 12 1.9 7 35 15 0
O 11 1.9 9 35 17 0
O 8 1.9 9 36 4 8
O 10 1.9 7 36 2 -62
O 6 1.9 10 36 2 -62
O 9 1.9 5 36 1 -62
O 6 1.9 7 36 3 -8
O 8 1.9 5 36 1 62 | Ba Ba Y Y Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O 6.31 6.31 10.46 90 90 120 | Ba Ba Y Y Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O 0 10 o o o 0 10 + o o 0 10 + + o 0 8 o o o 0 14 o o o 0 14 + o o 0 17 o - o 0 17 + o o 0 20 o o o 0 24 o o o 0 13 o o o 0 13 o - o 0 23 o o o 0 4 o o o 0 22 o - o 0 25 o o o 0 7 o o o 0 21 + o o 1 21 o o o 1 6 o o o 1 25 - o + 1 12 - o + 1 12 o + + 1 11 o + o 1 11 o o o 1 11 + + o 1 9 o o o 1 16 o + + 1 16 o o + 1 15 - o + 1 15 o o + 1 24 o o o 1 20 o o + 1 22 o o o 1 5 o o o 1 23 o + + 2 16 o o + 2 24 o o o 2 22 o - o 2 12 o o + 2 21 + o o 2 15 o o + 3 25 - o o 3 17 o o o 3 20 o o o 3 14 o o o 3 23 o + o 3 13 o o o 4 23 o o o 4 25 o o o 4 12 o o o 4 19 + o o 5 24 o o o 5 22 o o o 5 13 o o o 5 18 + + o 6 21 o o o 6 14 o o o 6 18 o o o 6 24 o o o 7 20 o o o 7 15 o o o 7 19 + + o 7 25 o o o 8 16 o o o 8 19 o o o 8 23 o o o 8 20 o o o 9 17 o o o 9 18 o + o 9 21 o o o 9 22 o o o 10 13 - - o 10 17 o - o 10 19 o o o 10 14 o o o 11 12 - o + 11 15 - - + 11 18 o o o 11 16 o o + | 6.3 6.3 10.5
90 90 120
Ba
0.67 0.33 0.48
Ba
0.33 0.67 0.98
Y
0.67 0.33 0.88
Y
0.33 0.67 0.38
Cu
0.83 0.17 0.19
Cu
0.66 0.83 0.69
Cu
0.17 0.34 0.69
Cu
0.83 0.66 0.19
Cu
0.34 0.17 0.19
Cu
0.17 0.83 0.69
Cu
0.00 0.00 0.44
Cu
0.00 0.00 0.94
O
0.84 0.16 0.01
O
0.67 0.84 0.51
O
0.16 0.33 0.51
O
0.84 0.67 0.01
O
0.33 0.16 0.01
O
0.16 0.84 0.51
O
0.00 0.00 0.75
O
0.00 0.00 0.25
O
0.51 0.49 0.26
O
0.02 0.51 0.76
O
0.49 0.98 0.76
O
0.51 0.02 0.26
O
0.49 0.51 0.76
O
0.98 0.49 0.26 | mb-mp-gap-000440 | P6_3mc
O (2a) [Cu]O[Cu].[Cu].[Cu]
Cu (2a) [O][Cu]([O])([O])[O]
Ba (2b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
Y (2b) [O][Y]([O])([O])([O])([O])[O]
O (6c) [Cu]O[Cu].[Y]
O (6c) [Cu]O[Cu].[Y]
Cu (6c) [O][Cu]([O])([O])[O] |
CuGeMn2 | Mn Mn Cu Ge | data_Mn2CuGe
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.95
_cell_length_b 5.95
_cell_length_c 5.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 216
_chemical_formula_structural Mn2CuGe
_chemical_formula_sum 'Mn8 Cu4 Ge4'
_cell_volume 211.15
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 4 0.0 0.0 0.0 1.0
Mn Mn1 4 0.25 0.25 0.25 1.0
Cu Cu2 4 0.0 0.0 0.5 1.0
Ge Ge3 4 0.25 0.25 0.75 1.0
| data_Mn2CuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21
_cell_length_b 4.21
_cell_length_c 4.21
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CuGe
_chemical_formula_sum 'Mn2 Cu1 Ge1'
_cell_volume 52.79
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.0 0.0 0.0 1.0
Mn Mn1 1 0.75 0.75 0.75 1.0
Cu Cu2 1 0.5 0.5 0.5 1.0
Ge Ge3 1 0.25 0.25 0.25 1.0
| Mn
Mn 1 7.7
Cu 2 2.6 1 0
Ge 1 2.6 3 0 2 0 | Mn Mn Cu Ge 4.21 4.21 4.21 60 60 60 | Mn Mn Cu Ge 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o o + 1 3 o + o 1 3 o + + 1 3 + o o 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o | 4.2 4.2 4.2
59 59 59
Mn
0.00 0.00 0.00
Mn
0.75 0.75 0.75
Cu
0.50 0.50 0.50
Ge
0.25 0.25 0.25 | mb-mp-gap-000451 | F-43m
Mn (1a) [Mn]1234567[Mn@]89[Cu@]%10%11[Mn@@]%123[Cu@]3%13[Mn@@]%141[Cu@@]9([Ge@@]15[Cu@]58[Mn@]82[Cu@]%141[Ge@]43[Cu@@]%128[Ge@]7%115)[Ge@]6%10%13
Cu (1b) [Mn]12[Mn@]34[Ge@@]56[Mn@@]71[Ge@@]18[Mn@@]92[Ge@@]24[Cu]4%10%115[Mn@@]53[Mn@@]36[Mn@@]74[Mn@@]48[Mn]19%10[Mn@@]25[Ge@]%1134
Mn (1c) [Mn]1234[Mn]56789%10[Cu]%11%12%134[Ge@@]41[Mn]1%14%157%12[Cu]7%12%165[Mn]5%179([Ge@@]3%11[Cu]3965[Ge@@]52[Cu]2841[Mn]%1035([Ge@]%15%122)[Ge@@]%16%179)[Ge@@]%13%147
Ge (1d) [Mn]1234[Mn@]56[Cu]7893[Mn@@]32[Cu]2%10%11%12[Mn@]%131[Cu]1%1445[Mn]45%1567[Mn@]69[Mn]7983%10[Ge@]%115[Mn]352%131[Mn@]%144[Cu]%15673[Mn@]%1295 |
O2Pd4 | Pd Pd Pd Pd O O | data_Pd2O
_symmetry_space_group_name_H-M Pn-3m
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 4.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 224
_chemical_formula_structural Pd2O
_chemical_formula_sum 'Pd4 O2'
_cell_volume 93.72
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z+1/2'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z+1/2'
5 'x, -y, -z'
6 '-y+1/2, -x+1/2, -z+1/2'
7 '-x, y, -z'
8 'y+1/2, x+1/2, -z+1/2'
9 'z, x, y'
10 'z+1/2, -y+1/2, x+1/2'
11 'z, -x, -y'
12 'z+1/2, y+1/2, -x+1/2'
13 '-z, x, -y'
14 '-z+1/2, -y+1/2, -x+1/2'
15 '-z, -x, y'
16 '-z+1/2, y+1/2, x+1/2'
17 'y, z, x'
18 'x+1/2, z+1/2, -y+1/2'
19 '-y, z, -x'
20 '-x+1/2, z+1/2, y+1/2'
21 '-y, -z, x'
22 '-x+1/2, -z+1/2, -y+1/2'
23 'y, -z, -x'
24 'x+1/2, -z+1/2, y+1/2'
25 '-x+1/2, -y+1/2, -z+1/2'
26 'y, -x, -z'
27 'x+1/2, y+1/2, -z+1/2'
28 '-y, x, -z'
29 '-x+1/2, y+1/2, z+1/2'
30 'y, x, z'
31 'x+1/2, -y+1/2, z+1/2'
32 '-y, -x, z'
33 '-z+1/2, -x+1/2, -y+1/2'
34 '-z, y, -x'
35 '-z+1/2, x+1/2, y+1/2'
36 '-z, -y, x'
37 'z+1/2, -x+1/2, y+1/2'
38 'z, y, x'
39 'z+1/2, x+1/2, -y+1/2'
40 'z, -y, -x'
41 '-y+1/2, -z+1/2, -x+1/2'
42 '-x, -z, y'
43 'y+1/2, -z+1/2, x+1/2'
44 'x, -z, -y'
45 'y+1/2, z+1/2, -x+1/2'
46 'x, z, y'
47 '-y+1/2, z+1/2, x+1/2'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 4 0.25 0.25 0.75 1.0
O O1 2 0.0 0.0 0.0 1.0
| data_Pd2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 4.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd2O
_chemical_formula_sum 'Pd4 O2'
_cell_volume 93.72
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd2 1 0.5 0.5 0.0 1.0
Pd Pd3 1 0.0 0.5 0.5 1.0
Pd Pd4 1 0.5 0.0 0.5 1.0
Pd Pd5 1 0.0 0.0 0.0 1.0
O O0 1 0.25 0.25 0.25 1.0
O O1 1 0.75 0.75 0.75 1.0
| Pd
Pd 1 3.2
Pd 1 3.2 2 60
Pd 1 3.2 2 60 3 71
O 3 2.0 1 35 2 35
O 1 3.8 2 65 3 -74 | Pd Pd Pd Pd O O 4.54 4.54 4.54 90 90 90 | Pd Pd Pd Pd O O 0 4 o o o 0 5 o o - 1 5 - o o 1 4 o o o 2 4 o o o 2 5 o - o 3 5 - - - 3 4 o o o | 4.5 4.5 4.5
90 90 90
Pd
0.50 0.50 0.00
Pd
0.00 0.50 0.50
Pd
0.50 0.00 0.50
Pd
0.00 0.00 0.00
O
0.25 0.25 0.25
O
0.75 0.75 0.75 | mb-mp-gap-000454 | Pn-3m
O (2a) [Pd]O[Pd].[Pd][Pd]
Pd (4c) [O][Pd][O] |
Cu4O10Sm4 | Sm Sm Sm Sm Cu Cu Cu Cu O O O O O O O O O O | data_Sm2Cu2O5
_symmetry_space_group_name_H-M Ima2
_cell_length_a 15.62
_cell_length_b 5.57
_cell_length_c 5.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 46
_chemical_formula_structural Sm2Cu2O5
_chemical_formula_sum 'Sm8 Cu8 O20'
_cell_volume 458.1
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x+1/2, y, z'
4 'x+1/2, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 8 0.11 0.52 0.0 1.0
Cu Cu1 4 0.0 0.0 0.01 1.0
Cu Cu2 4 0.25 0.03 0.98 1.0
O O3 8 0.02 0.24 0.76 1.0
O O4 8 0.13 0.57 0.54 1.0
O O5 4 0.25 0.09 0.58 1.0
| data_Sm2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26
_cell_length_b 5.57
_cell_length_c 8.7
_cell_angle_alpha 108.67
_cell_angle_beta 107.6
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Cu2O5
_chemical_formula_sum 'Sm4 Cu4 O10'
_cell_volume 229.05
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.62 0.13 0.23 1.0
Sm Sm1 1 0.39 0.87 0.77 1.0
Sm Sm2 1 0.12 0.6 0.23 1.0
Sm Sm3 1 0.89 0.4 0.77 1.0
Cu Cu4 1 0.01 0.0 0.0 1.0
Cu Cu5 1 0.51 0.5 0.0 1.0
Cu Cu6 1 0.23 0.22 0.5 1.0
Cu Cu7 1 0.73 0.78 0.5 1.0
O O8 1 0.24 0.24 0.96 1.0
O O9 1 0.27 0.76 0.04 1.0
O O10 1 0.74 0.23 0.96 1.0
O O11 1 0.77 0.77 0.04 1.0
O O12 1 0.18 0.21 0.27 1.0
O O13 1 0.91 0.79 0.73 1.0
O O14 1 0.68 0.56 0.27 1.0
O O15 1 0.41 0.44 0.73 1.0
O O16 1 0.83 0.16 0.5 1.0
O O17 1 0.33 0.84 0.5 1.0
| Sm
Sm 1 5.6
Sm 1 3.7 2 49
Sm 2 3.7 1 49 3 -180
Cu 1 3.1 3 56 4 133
Cu 3 3.2 1 55 5 -94
Cu 4 3.5 1 52 2 51
Cu 3 3.3 2 50 1 -51
O 7 4.0 4 73 2 -79
O 6 1.9 3 50 8 -105
O 4 2.5 9 31 7 -143
O 6 1.9 10 86 8 -82
O 7 1.9 5 17 3 -25
O 8 1.9 4 36 2 73
O 8 1.9 6 17 1 25
O 7 1.9 2 36 4 46
O 4 2.2 1 18 7 117
O 8 2.1 3 42 2 -22 | Sm Sm Sm Sm Cu Cu Cu Cu O O O O O O O O O O 5.26 5.57 8.7 108 107 90 | Sm Sm Sm Sm Cu Cu Cu Cu O O O O O O O O O O 0 9 o - o 0 8 o o - 0 12 o o o 0 11 o - o 0 14 o o o 0 10 o o - 0 16 o o o 1 17 o o o 1 9 o o + 1 13 - o o 1 8 o + o 1 11 o o + 1 15 o o o 1 10 o + o 2 10 - o - 2 14 - o o 2 11 - o o 2 8 o o - 2 12 o o o 2 9 o o o 2 17 o o o 3 16 o o o 3 10 o o o 3 13 o o o 3 11 o o + 3 15 o o o 3 8 + o o 3 9 + o + 4 13 - - - 4 11 - - o 4 10 - o - 4 9 o - o 4 8 o o - 4 12 o o o 5 15 o o - 5 8 o o - 5 9 o o o 5 10 o o - 5 11 o o o 5 14 o o o 6 12 o o o 6 16 - o o 6 17 o - o 6 15 o o o 7 14 o o o 7 17 o o o 7 16 o + o 7 13 o o o | 5.3 5.6 8.7
108 107 90
Sm
0.62 0.13 0.23
Sm
0.39 0.87 0.77
Sm
0.12 0.60 0.23
Sm
0.89 0.40 0.77
Cu
0.01 0.00 0.00
Cu
0.51 0.50 0.00
Cu
0.23 0.22 0.50
Cu
0.73 0.78 0.50
O
0.24 0.24 0.96
O
0.27 0.76 0.04
O
0.74 0.23 0.96
O
0.77 0.77 0.04
O
0.18 0.21 0.27
O
0.91 0.79 0.73
O
0.68 0.56 0.27
O
0.41 0.44 0.73
O
0.83 0.16 0.50
O
0.33 0.84 0.50 | mb-mp-gap-000463 | Ima2
Cu (2a) [O][Cu]([O])([O])([O])([O])[O]
O (2b) [Cu]O[Cu].[Sm][Sm]
Cu (2b) [O][Cu]([O])([O])[O]
O (4c) O1[Cu]2[Sm]3[Cu]1[Sm]23
O (4c) [Cu]O[Cu]1[Sm][Sm]1
Sm (4c) [O][Sm]([O])([O])([O])([O])[O].[O].[O] |
Ag2La7Ni6O24Sm | La La La La La La La Sm Ni Ni Ni Ni Ni Ni Ag Ag O O O O O O O O O O O O O O O O O O O O O O O O | data_La7SmNi6(AgO12)2
_symmetry_space_group_name_H-M Amm2
_cell_length_a 7.87
_cell_length_b 11.01
_cell_length_c 11.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural La7SmNi6(AgO12)2
_chemical_formula_sum 'La14 Sm2 Ni12 Ag4 O48'
_cell_volume 956.15
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 4 0.0 0.24 0.5 1.0
La La1 4 0.5 0.24 0.5 1.0
La La2 2 0.0 0.0 0.26 1.0
La La3 2 0.0 0.0 0.74 1.0
La La4 2 0.5 0.0 0.74 1.0
Sm Sm5 2 0.5 0.0 0.26 1.0
Ni Ni6 8 0.25 0.25 0.25 1.0
Ni Ni7 4 0.25 0.0 0.5 1.0
Ag Ag8 4 0.25 0.0 0.0 1.0
O O9 8 0.25 0.13 0.63 1.0
O O10 8 0.25 0.13 0.87 1.0
O O11 8 0.25 0.13 0.13 1.0
O O12 8 0.25 0.13 0.37 1.0
O O13 4 0.0 0.25 0.25 1.0
O O14 4 0.5 0.25 0.25 1.0
O O15 2 0.0 0.0 0.5 1.0
O O16 2 0.0 0.0 1.0 1.0
O O17 2 0.5 0.0 0.0 1.0
O O18 2 0.5 0.0 0.5 1.0
| data_La7SmNi6(AgO12)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87
_cell_length_b 7.79
_cell_length_c 7.79
_cell_angle_alpha 89.89
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7SmNi6(AgO12)2
_chemical_formula_sum 'La7 Sm1 Ni6 Ag2 O24'
_cell_volume 478.08
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25 0.26 0.26 1.0
La La1 1 0.25 0.26 0.74 1.0
La La2 1 0.25 0.74 0.26 1.0
La La3 1 0.25 0.74 0.74 1.0
La La4 1 0.75 0.26 0.74 1.0
La La5 1 0.75 0.74 0.26 1.0
La La6 1 0.75 0.74 0.74 1.0
Sm Sm7 1 0.75 0.26 0.26 1.0
Ni Ni8 1 1.0 0.0 0.5 1.0
Ni Ni9 1 1.0 0.5 0.0 1.0
Ni Ni10 1 1.0 0.5 0.5 1.0
Ni Ni11 1 0.5 0.0 0.5 1.0
Ni Ni12 1 0.5 0.5 0.0 1.0
Ni Ni13 1 0.5 0.5 0.5 1.0
Ag Ag14 1 1.0 0.0 0.0 1.0
Ag Ag15 1 0.5 0.0 0.0 1.0
O O16 1 0.25 1.0 1.0 1.0
O O17 1 0.25 0.0 0.5 1.0
O O18 1 0.25 0.5 0.0 1.0
O O19 1 0.25 0.5 0.5 1.0
O O20 1 0.75 0.0 0.0 1.0
O O21 1 0.75 0.0 0.5 1.0
O O22 1 0.75 0.5 0.0 1.0
O O23 1 0.75 0.5 0.5 1.0
O O24 1 1.0 0.26 0.0 1.0
O O25 1 1.0 0.24 0.5 1.0
O O26 1 1.0 0.74 0.0 1.0
O O27 1 1.0 0.76 0.5 1.0
O O28 1 0.5 0.26 0.0 1.0
O O29 1 0.5 0.24 0.5 1.0
O O30 1 0.5 0.74 0.0 1.0
O O31 1 0.5 0.76 0.5 1.0
O O32 1 1.0 0.0 0.26 1.0
O O33 1 1.0 0.0 0.74 1.0
O O34 1 1.0 0.5 0.24 1.0
O O35 1 1.0 0.5 0.76 1.0
O O36 1 0.5 0.0 0.26 1.0
O O37 1 0.5 0.0 0.74 1.0
O O38 1 0.5 0.5 0.24 1.0
O O39 1 0.5 0.5 0.76 1.0
| La
La 1 3.8
La 1 3.8 2 90
La 2 3.8 3 45 1 -180
La 2 3.9 1 90 4 -90
La 3 3.9 5 54 1 -121
La 5 3.8 6 45 4 -56
Sm 6 3.8 5 45 1 -56
Ni 8 3.4 5 56 6 136
Ni 8 3.4 6 56 9 -89
Ni 8 3.3 5 56 6 46
Ni 8 3.4 1 54 5 47
Ni 8 3.4 1 54 6 -47
Ni 8 3.3 6 56 5 46
Ag 8 3.5 10 69 9 -58
Ag 1 3.4 8 56 13 88
O 4 2.8 7 90 14 -180
O 12 2.0 1 54 2 61
O 13 2.0 1 54 3 -61
O 14 2.0 2 54 3 0
O 16 2.0 15 1 8 0
O 12 2.0 9 1 8 -7
O 13 2.0 10 1 8 7
O 11 2.0 14 1 8 0
O 10 1.8 15 1 23 48
O 9 1.9 11 1 22 41
O 10 1.9 23 90 6 -46
O 11 2.0 7 55 6 61
O 13 1.8 16 1 23 -48
O 12 1.9 14 1 22 -41
O 13 1.9 19 90 23 -121
O 14 2.0 7 55 6 -61
O 9 1.8 15 1 26 41
O 9 1.9 26 90 22 -90
O 10 1.9 11 1 25 48
O 11 2.0 7 55 5 -61
O 12 1.8 16 1 30 -41
O 12 1.9 30 90 18 -90
O 13 1.9 14 1 29 -48
O 14 2.0 7 55 5 61 | La La La La La La La Sm Ni Ni Ni Ni Ni Ni Ag Ag O O O O O O O O O O O O O O O O O O O O O O O O 7.87 7.79 7.79 89 90 90 | La La La La La La La Sm Ni Ni Ni Ni Ni Ni Ag Ag O O O O O O O O O O O O O O O O O O O O O O O O 0 32 - o o 0 25 - o o 0 34 - o o 0 24 - o o 0 16 o - - 0 36 o o o 0 29 o o o 0 17 o o o 0 38 o o o 0 28 o o o 0 18 o o o 0 19 o o o 1 33 - o o 1 25 - o o 1 24 - o + 1 35 - o o 1 37 o o o 1 29 o o o 1 17 o o o 1 16 o - o 1 19 o o o 1 28 o o + 1 18 o o + 1 39 o o o 2 34 - o o 2 26 - o o 2 32 - + o 2 27 - o o 2 38 o o o 2 30 o o o 2 18 o o o 2 19 o o o 2 16 o o - 2 36 o + o 2 17 o + o 2 31 o o o 3 26 - o + 3 35 - o o 3 33 - + o 3 27 - o o 3 19 o o o 3 30 o o + 3 18 o o + 3 39 o o o 3 37 o + o 3 17 o + o 3 31 o o o 3 16 o o o 4 37 o o o 4 29 o o o 4 28 o o + 4 39 o o o 4 33 o o o 4 25 o o o 4 21 o o o 4 20 o o + 4 23 o o o 4 24 o o + 4 22 o o + 4 35 o o o 5 38 o o o 5 30 o o o 5 36 o + o 5 31 o o o 5 34 o o o 5 26 o o o 5 22 o o o 5 23 o o o 5 20 o + o 5 32 o + o 5 21 o + o 5 27 o o o 6 30 o o + 6 39 o o o 6 37 o + o 6 31 o o o 6 23 o o o 6 26 o o + 6 22 o o + 6 35 o o o 6 33 o + o 6 21 o + o 6 27 o o o 6 20 o + + 7 36 o o o 7 29 o o o 7 38 o o o 7 28 o o o 7 20 o o o 7 32 o o o 7 25 o o o 7 21 o o o 7 34 o o o 7 24 o o o 7 22 o o o 7 23 o o o 8 32 o o o 8 25 o o o 8 21 o o o 8 27 o - o 8 33 o o o 8 17 + o o 9 34 o o o 9 24 o o o 9 22 o o o 9 35 o o - 9 18 + o o 9 26 o o o 10 34 o o o 10 25 o o o 10 23 o o o 10 19 + o o 10 35 o o o 10 27 o o o 11 31 o - o 11 37 o o o 11 17 o o o 11 36 o o o 11 29 o o o 11 21 o o o 12 39 o o - 12 30 o o o 12 18 o o o 12 38 o o o 12 28 o o o 12 22 o o o 13 39 o o o 13 31 o o o 13 19 o o o 13 38 o o o 13 29 o o o 13 23 o o o 14 26 o - o 14 33 o o - 14 32 o o o 14 24 o o o 14 20 o o o 14 16 + - - 15 16 o - - 15 30 o - o 15 37 o o - 15 36 o o o 15 28 o o o 15 20 o o o | 7.9 7.8 7.8
89 90 90
La
0.25 0.26 0.26
La
0.25 0.26 0.74
La
0.25 0.74 0.26
La
0.25 0.74 0.74
La
0.75 0.26 0.74
La
0.75 0.74 0.26
La
0.75 0.74 0.74
Sm
0.75 0.26 0.26
Ni
1.00 0.00 0.50
Ni
1.00 0.50 0.00
Ni
1.00 0.50 0.50
Ni
0.50 0.00 0.50
Ni
0.50 0.50 0.00
Ni
0.50 0.50 0.50
Ag
1.00 0.00 0.00
Ag
0.50 0.00 0.00
O
0.25 1.00 1.00
O
0.25 0.00 0.50
O
0.25 0.50 0.00
O
0.25 0.50 0.50
O
0.75 0.00 0.00
O
0.75 0.00 0.50
O
0.75 0.50 0.00
O
0.75 0.50 0.50
O
1.00 0.26 0.00
O
1.00 0.24 0.50
O
1.00 0.74 0.00
O
1.00 0.76 0.50
O
0.50 0.26 0.00
O
0.50 0.24 0.50
O
0.50 0.74 0.00
O
0.50 0.76 0.50
O
1.00 0.00 0.26
O
1.00 0.00 0.74
O
1.00 0.50 0.24
O
1.00 0.50 0.76
O
0.50 0.00 0.26
O
0.50 0.00 0.74
O
0.50 0.50 0.24
O
0.50 0.50 0.76 | mb-mp-gap-000464 | Amm2
O (1a) O1[Ni]234[La@]56[Ni]781[La@@]2([La@]357)[La@]468
O (1a) [Ag]O[Ag]
La (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
La (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
O (1b) O1[Ni]234[La@]56[Ni]781[La@@]2([La@]357)[Sm@]468
O (1b) [Ag]O[Ag]
La (1b) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
Sm (1b) [O][Sm]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]
Ag (2c) [O][Ag]([O])([O])([O])([O])[O]
Ni (2c) [O][Ni]([O])([O])([O])([O])[O]
O (2d) O1[Ni]234[La@]56[Ni]781[La@@]2([La@]357)[La@]468
La (2d) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
O (2e) [La]1O[Ni]234O[La]O[Ni]5(O1)(O4)O[Sm](O2)(O3)O5
La (2e) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
O (4f) [Ni]O[Ag]
O (4f) [Ni]O[Ag]
O (4f) [Ni]O[Ni]
Ni (4f) [O][Ni]([O])([O])([O])([O])[O]
O (4f) [O][Ni]O[Ni] |