data_CuNiSbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   7.49
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiSbS3
_chemical_formula_sum   'Cu4 Ni4 Sb4 S12'
_cell_volume   455.95
_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  0.57  0.63  0.67  1.0
  Cu  Cu1  1  0.12  0.6  0.78  1.0
  Cu  Cu2  1  0.32  0.89  1.0  1.0
  Cu  Cu3  1  0.77  0.85  0.45  1.0
  Ni  Ni4  1  0.87  0.53  0.33  1.0
  Ni  Ni5  1  0.42  0.71  0.12  1.0
  Ni  Ni6  1  0.02  0.78  0.34  1.0
  Ni  Ni7  1  0.47  0.96  0.1  1.0
  Sb  Sb8  1  0.73  0.68  0.88  1.0
  Sb  Sb9  1  0.29  0.55  0.56  1.0
  Sb  Sb10  1  0.16  0.94  0.79  1.0
  Sb  Sb11  1  0.61  0.81  0.66  1.0
  S  S12  1  0.81  0.52  0.29  1.0
  S  S13  1  0.36  0.71  0.15  1.0
  S  S14  1  0.08  0.78  0.38  1.0
  S  S15  1  0.53  0.97  0.07  1.0
  S  S16  1  0.09  0.66  0.89  1.0
  S  S17  1  0.54  0.57  0.55  1.0
  S  S18  1  0.8  0.92  0.77  1.0
  S  S19  1  0.35  0.83  0.67  1.0
  S  S20  1  0.05  0.52  0.36  1.0
  S  S21  1  0.5  0.71  0.08  1.0
  S  S22  1  0.84  0.78  0.31  1.0
  S  S23  1  0.4  0.97  0.14  1.0

data_CuNiSbS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   7.49
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiSbS3
_chemical_formula_sum   'Cu4 Ni4 Sb4 S12'
_cell_volume   455.95
_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  0.12  0.6  0.78  1.0
  Cu  Cu1  1  0.32  0.89  1.0  1.0
  Cu  Cu2  1  0.57  0.63  0.67  1.0
  Cu  Cu3  1  0.77  0.85  0.45  1.0
  Ni  Ni4  1  0.02  0.78  0.34  1.0
  Ni  Ni5  1  0.42  0.71  0.12  1.0
  Ni  Ni6  1  0.47  0.96  0.1  1.0
  Ni  Ni7  1  0.87  0.53  0.33  1.0
  Sb  Sb8  1  0.16  0.94  0.79  1.0
  Sb  Sb9  1  0.29  0.55  0.56  1.0
  Sb  Sb10  1  0.61  0.81  0.66  1.0
  Sb  Sb11  1  0.73  0.68  0.88  1.0
  S  S12  1  0.05  0.52  0.36  1.0
  S  S13  1  0.08  0.78  0.38  1.0
  S  S14  1  0.09  0.66  0.89  1.0
  S  S15  1  0.35  0.83  0.67  1.0
  S  S16  1  0.36  0.71  0.15  1.0
  S  S17  1  0.4  0.97  0.14  1.0
  S  S18  1  0.5  0.71  0.08  1.0
  S  S19  1  0.53  0.97  0.07  1.0
  S  S20  1  0.54  0.57  0.55  1.0
  S  S21  1  0.8  0.92  0.77  1.0
  S  S22  1  0.81  0.52  0.29  1.0
  S  S23  1  0.84  0.78  0.31  1.0

Cu Cu Cu Cu Ni Ni Ni Ni Sb Sb Sb Sb S S S S S S S S S S S S
Cu Cu Cu Cu Ni Ni Ni Ni Sb Sb Sb Sb S S S S S S S S S S S S 0 17 o o o 0 11 o o o 1 16 o o o 2 15 o o + 2 7 o o + 3 14 + o o 3 6 + o o 3 22 o o o 4 12 o o o 4 20 + o o 5 13 o o o 5 21 o o o 6 14 o o o 6 22 - o o 7 23 o o o 7 15 o o o 8 16 + o o 9 17 o o o 10 18 - o o 10 19 o o o 11 19 o o o 11 18 o o o 