data_Ni17Te12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03
_cell_length_b   9.03
_cell_length_c   9.03
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni17Te12
_chemical_formula_sum   'Ni17 Te12'
_cell_volume   567.5
_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
  Ni  Ni0  1  0.31  0.07  0.31  1.0
  Ni  Ni1  1  0.9  0.86  0.9  1.0
  Ni  Ni2  1  0.31  0.36  0.69  1.0
  Ni  Ni3  1  0.69  0.36  0.31  1.0
  Ni  Ni4  1  0.31  0.69  0.36  1.0
  Ni  Ni5  1  0.69  0.31  0.36  1.0
  Ni  Ni6  1  0.9  0.9  0.86  1.0
  Ni  Ni7  1  0.31  0.31  0.07  1.0
  Ni  Ni8  1  0.36  0.69  0.31  1.0
  Ni  Ni9  1  0.36  0.31  0.69  1.0
  Ni  Ni10  1  0.07  0.31  0.31  1.0
  Ni  Ni11  1  0.86  0.9  0.9  1.0
  Ni  Ni12  1  0.32  0.68  0.32  1.0
  Ni  Ni13  1  0.9  0.9  0.9  1.0
  Ni  Ni14  1  0.32  0.32  0.68  1.0
  Ni  Ni15  1  0.68  0.32  0.32  1.0
  Ni  Ni16  1  0.0  0.0  0.0  1.0
  Te  Te17  1  0.04  0.37  0.04  1.0
  Te  Te18  1  0.18  0.58  0.18  1.0
  Te  Te19  1  0.82  0.85  0.18  1.0
  Te  Te20  1  0.18  0.85  0.82  1.0
  Te  Te21  1  0.82  0.18  0.85  1.0
  Te  Te22  1  0.18  0.82  0.85  1.0
  Te  Te23  1  0.18  0.18  0.58  1.0
  Te  Te24  1  0.04  0.04  0.37  1.0
  Te  Te25  1  0.85  0.18  0.82  1.0
  Te  Te26  1  0.85  0.82  0.18  1.0
  Te  Te27  1  0.37  0.04  0.04  1.0
  Te  Te28  1  0.58  0.18  0.18  1.0

data_Ni17Te12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.75
_cell_length_b   14.75
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni17Te12
_chemical_formula_sum   'Ni51 Te36'
_cell_volume   1702.51
_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
  Ni  Ni0  18  0.19  0.43  0.12  1.0
  Ni  Ni1  9  0.02  0.03  0.89  1.0
  Ni  Ni2  9  0.08  0.16  0.23  1.0
  Ni  Ni3  9  0.21  0.42  0.11  1.0
  Ni  Ni4  3  0.0  0.0  0.0  1.0
  Ni  Ni5  3  0.0  0.0  0.9  1.0
  Te  Te6  18  0.2  0.44  0.62  1.0
  Te  Te7  9  0.2  0.4  0.98  1.0
  Te  Te8  9  0.22  0.11  0.15  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Te Te Te Te Te Te Te Te Te Te Te Te
Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Te Te Te Te Te Te Te Te Te Te Te Te 0 16 o o o 0 22 o - - 0 13 - - - 0 1 - - - 0 24 o o o 0 26 - - o 0 7 o o o 0 23 o o o 0 14 o o o 0 10 o o o 0 9 o o o 0 2 o o o 0 27 o o o 0 12 o - o 0 8 o - o 0 4 o - o 0 28 o o o 0 15 o o o 0 5 o o o 0 3 o o o 1 13 o o o 1 16 + + + 2 14 o o o 2 7 o o + 2 10 o o o 2 23 o o o 3 15 o o o 3 7 o o o 3 10 + o o 3 28 o o o 4 12 o o o 4 7 o o o 4 10 o o o 4 18 o o o 5 15 o o o 5 7 o o o 5 10 + o o 5 28 o o o 6 13 o o o 6 7 + + + 6 16 + + + 7 25 - o - 7 16 o o o 7 13 - - - 7 18 o o o 7 17 o o o 7 12 o o o 7 10 o o o 7 8 o o o 7 20 o - - 7 28 o o o 7 27 o o o 7 14 o o - 7 9 o o - 7 15 o o o 8 12 o o o 8 10 o o o 8 18 o o o 9 14 o o o 9 10 o o o 9 23 o o o 10 21 - o - 10 11 - - - 10 19 - - o 10 18 o o o 10 17 o o o 10 15 - o o 10 16 o o o 10 13 - - - 10 24 o o o 10 23 o o o 10 12 o o o 10 14 o o o 11 13 o o o 11 16 + + + 12 18 o o o 13 16 + + + 14 23 o o o 15 28 o o o 17 25 - o - 17 21 - o - 17 18 o o o 19 26 o o o 19 24 + + o 20 22 o o o 20 27 o + + 21 25 o o o 22 27 o + + 23 24 o o o 24 26 - - o 27 28 o o o 