data_Cr8Co3NiS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.88
_cell_length_b   11.88
_cell_length_c   11.88
_cell_angle_alpha   33.9
_cell_angle_beta   33.9
_cell_angle_gamma   33.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr8Co3NiS16
_chemical_formula_sum   'Cr8 Co3 Ni1 S16'
_cell_volume   464.7
_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
  Cr  Cr0  1  0.0  0.0  0.82  1.0
  Cr  Cr1  1  0.0  0.0  0.02  1.0
  Cr  Cr2  1  0.28  0.01  0.56  1.0
  Cr  Cr3  1  0.74  0.0  0.98  1.0
  Cr  Cr4  1  0.0  0.99  0.56  1.0
  Cr  Cr5  1  0.0  1.0  0.98  1.0
  Cr  Cr6  1  0.72  0.01  0.56  1.0
  Cr  Cr7  1  0.26  0.0  0.98  1.0
  Co  Co8  1  0.0  0.0  0.08  1.0
  Co  Co9  1  0.0  0.0  0.47  1.0
  Co  Co10  1  0.0  0.0  0.25  1.0
  Ni  Ni11  1  0.0  0.0  0.3  1.0
  S  S12  1  0.0  0.0  0.86  1.0
  S  S13  1  0.0  0.0  0.09  1.0
  S  S14  1  0.66  0.96  0.21  1.0
  S  S15  1  0.2  0.96  0.81  1.0
  S  S16  1  0.0  0.08  0.21  1.0
  S  S17  1  0.0  0.08  0.81  1.0
  S  S18  1  0.34  0.96  0.21  1.0
  S  S19  1  0.8  0.96  0.81  1.0
  S  S20  1  0.0  0.0  0.46  1.0
  S  S21  1  0.0  0.0  0.68  1.0
  S  S22  1  0.81  0.05  0.75  1.0
  S  S23  1  0.33  0.04  0.35  1.0
  S  S24  1  0.0  0.91  0.75  1.0
  S  S25  1  0.0  0.92  0.35  1.0
  S  S26  1  0.19  0.05  0.75  1.0
  S  S27  1  0.67  0.04  0.35  1.0

data_Cr8Co3NiS16
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   11.88
_cell_angle_alpha   73.05
_cell_angle_beta   73.05
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr8Co3NiS16
_chemical_formula_sum   'Cr8 Co3 Ni1 S16'
_cell_volume   464.7
_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
  Cr  Cr0  1  0.0  0.18  0.82  1.0
  Cr  Cr1  1  0.0  0.98  0.02  1.0
  Cr  Cr2  1  0.0  0.02  0.98  1.0
  Cr  Cr3  1  0.01  0.44  0.55  1.0
  Cr  Cr4  1  0.99  0.44  0.84  1.0
  Cr  Cr5  1  0.99  0.44  0.29  1.0
  Cr  Cr6  1  1.0  0.02  0.25  1.0
  Cr  Cr7  1  1.0  0.02  0.72  1.0
  Co  Co8  1  0.0  0.53  0.47  1.0
  Co  Co9  1  0.0  0.75  0.25  1.0
  Co  Co10  1  0.0  0.92  0.08  1.0
  Ni  Ni11  1  0.0  0.7  0.3  1.0
  S  S12  1  0.0  0.14  0.86  1.0
  S  S13  1  0.0  0.32  0.68  1.0
  S  S14  1  0.0  0.54  0.46  1.0
  S  S15  1  0.0  0.91  0.09  1.0
  S  S16  1  0.04  0.79  0.84  1.0
  S  S17  1  0.04  0.79  0.51  1.0
  S  S18  1  0.04  0.19  0.58  1.0
  S  S19  1  0.04  0.19  0.97  1.0
  S  S20  1  0.08  0.65  0.27  1.0
  S  S21  1  0.09  0.25  0.66  1.0
  S  S22  1  0.92  0.19  0.9  1.0
  S  S23  1  0.92  0.79  0.29  1.0
  S  S24  1  0.95  0.25  0.61  1.0
  S  S25  1  0.95  0.25  0.98  1.0
  S  S26  1  0.96  0.65  0.05  1.0
  S  S27  1  0.96  0.65  0.72  1.0

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