data_CuSbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   3.82
_cell_length_c   14.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSbS2
_chemical_formula_sum   'Cu4 Sb4 S8'
_cell_volume   338.23
_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  0.52  0.96  0.97  1.0
  Cu  Cu1  1  0.58  0.96  0.71  1.0
  Cu  Cu2  1  0.6  0.87  0.48  1.0
  Cu  Cu3  1  0.54  0.87  0.74  1.0
  Sb  Sb4  1  0.46  0.96  0.33  1.0
  Sb  Sb5  1  0.66  0.87  0.12  1.0
  Sb  Sb6  1  0.4  0.96  0.9  1.0
  Sb  Sb7  1  0.72  0.87  0.55  1.0
  S  S8  1  0.78  0.96  0.83  1.0
  S  S9  1  0.34  0.87  0.62  1.0
  S  S10  1  0.84  0.96  0.4  1.0
  S  S11  1  0.28  0.87  0.05  1.0
  S  S12  1  0.83  0.87  0.66  1.0
  S  S13  1  0.35  0.96  0.89  1.0
  S  S14  1  0.77  0.87  0.56  1.0
  S  S15  1  0.29  0.96  0.79  1.0

data_CuSbS2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.82
_cell_length_b   6.12
_cell_length_c   14.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuSbS2
_chemical_formula_sum   'Cu4 Sb4 S8'
_cell_volume   338.23
_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
  Cu  Cu0  2  0.04  0.02  0.98  1.0
  Cu  Cu1  2  0.04  0.96  0.24  1.0
  Sb  Sb2  2  0.04  0.84  0.17  1.0
  Sb  Sb3  2  0.04  0.9  0.6  1.0
  S  S4  2  0.04  0.22  0.1  1.0
  S  S5  2  0.04  0.28  0.67  1.0
  S  S6  2  0.04  0.73  0.06  1.0
  S  S7  2  0.04  0.79  0.16  1.0

Cu Cu Cu Cu Sb Sb Sb Sb S S S S S S S S
Cu Cu Cu Cu Sb Sb Sb Sb S S S S S S S S 0 6 o o o 0 5 o o + 0 11 o o + 1 3 o o o 1 8 o o o 1 9 o o o 1 12 o o o 2 7 o o o 2 4 o o o 2 10 o o o 3 8 o o o 3 9 o o o 3 15 o o o 4 10 o o o 5 11 o o o 6 13 o o o 6 11 o o + 6 15 o o o 7 14 o o o 7 10 o o o 7 12 o o o 8 12 o o o 9 15 o o o 10 14 o o o 11 13 o o - 12 14 o o o 13 15 o o o 