data_As24Pd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36
_cell_length_b   9.36
_cell_length_c   9.36
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As24Pd5
_chemical_formula_sum   'As24 Pd5'
_cell_volume   631.96
_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
  As  As0  1  0.54  0.85  0.15  1.0
  As  As1  1  0.54  0.15  0.85  1.0
  As  As2  1  0.27  0.15  0.15  1.0
  As  As3  1  0.87  0.26  0.26  1.0
  As  As4  1  0.85  0.54  0.15  1.0
  As  As5  1  0.15  0.54  0.85  1.0
  As  As6  1  0.26  0.87  0.26  1.0
  As  As7  1  0.15  0.27  0.15  1.0
  As  As8  1  0.26  0.26  0.87  1.0
  As  As9  1  0.15  0.15  0.27  1.0
  As  As10  1  0.15  0.85  0.54  1.0
  As  As11  1  0.85  0.15  0.54  1.0
  As  As12  1  0.09  0.76  0.24  1.0
  As  As13  1  0.09  0.24  0.76  1.0
  As  As14  1  0.32  0.64  0.64  1.0
  As  As15  1  0.72  0.76  0.76  1.0
  As  As16  1  0.76  0.09  0.24  1.0
  As  As17  1  0.24  0.09  0.76  1.0
  As  As18  1  0.76  0.72  0.76  1.0
  As  As19  1  0.64  0.32  0.64  1.0
  As  As20  1  0.76  0.76  0.72  1.0
  As  As21  1  0.64  0.64  0.32  1.0
  As  As22  1  0.24  0.76  0.09  1.0
  As  As23  1  0.76  0.24  0.09  1.0
  Pd  Pd24  1  0.58  0.58  0.42  1.0
  Pd  Pd25  1  0.58  0.42  0.58  1.0
  Pd  Pd26  1  0.82  0.82  0.82  1.0
  Pd  Pd27  1  0.42  0.58  0.58  1.0
  Pd  Pd28  1  0.0  0.0  0.0  1.0

data_As24Pd5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.29
_cell_length_b   15.29
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   As24Pd5
_chemical_formula_sum   'As72 Pd15'
_cell_volume   1895.87
_cell_formula_units_Z   3
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
  As  As0  18  0.01  0.31  0.85  1.0
  As  As1  18  0.06  0.27  0.03  1.0
  As  As2  9  0.01  0.99  0.75  1.0
  As  As3  9  0.07  0.54  0.79  1.0
  As  As4  9  0.08  0.04  0.19  1.0
  As  As5  9  0.11  0.22  0.53  1.0
  Pd  Pd6  9  0.05  0.11  0.53  1.0
  Pd  Pd7  3  0.0  0.0  0.0  1.0
  Pd  Pd8  3  0.0  0.0  0.82  1.0

As As As As As As As As As As As As As As As As As As As As As As As As Pd Pd Pd Pd Pd
As As As As As As As As As As As As As As As As As As As As As As As As Pd Pd Pd Pd Pd 0 22 o o o 0 16 o + o 1 17 o o o 1 23 o o + 2 28 o o o 2 9 o o o 2 7 o o o 3 23 o o o 3 16 o o o 4 23 o o o 4 12 + o o 5 22 o o + 5 13 o o o 6 12 o o o 6 22 o o o 7 28 o o o 7 9 o o o 8 13 o o o 8 17 o o o 9 28 o o o 10 12 o o o 10 17 o + o 11 16 o o o 11 13 + o o 14 27 o o o 15 18 o o o 15 20 o o o 15 26 o o o 18 20 o o o 18 26 o o o 19 25 o o o 20 26 o o o 21 24 o o o 26 28 + + + 
Pd5As9(As)15 crystallizes in the trigonal R3m space group. The structure consists of three Pd5As9 clusters inside a As framework. In each Pd5As9 cluster, there are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to two equivalent Pd(1), one As(5), and one As(6) atom. Both Pd(1)-Pd(1) bond lengths are 2.51 Å. The Pd(1)-As(5) bond length is 1.43 Å. The Pd(1)-As(6) bond length is 2.35 Å. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to one Pd(3) and three equivalent As(6) atoms. The Pd(2)-Pd(3) bond length is 1.65 Å. All Pd(2)-As(6) bond lengths are 0.78 Å. In the third Pd site, Pd(3) is bonded in a 4-coordinate geometry to one Pd(2) and three equivalent As(2) atoms. All Pd(3)-As(2) bond lengths are 2.08 Å. There are three inequivalent As sites. In the first As site, As(2) is bonded in a 3-coordinate geometry to one Pd(3) and two equivalent As(2) atoms. Both As(2)-As(2) bond lengths are 1.89 Å. In the second As site, As(5) is bonded in a single-bond geometry to one Pd(1) atom. In the third As site, As(6) is bonded in a 4-coordinate geometry to one Pd(1), one Pd(2), and two equivalent As(6) atoms. Both As(6)-As(6) bond lengths are 0.62 Å. In the As framework, there are three inequivalent As sites. In the first As site, As(1) is bonded in a 2-coordinate geometry to two equivalent As(4) atoms. There is one shorter (2.12 Å) and one longer (2.48 Å) As(1)-As(4) bond length. In the second As site, As(3) is bonded in a water-like geometry to two equivalent As(4) atoms. Both As(3)-As(4) bond lengths are 1.45 Å. In the third As site, As(4) is bonded in a 1-coordinate geometry to one As(3) and two equivalent As(1) atoms.