data_CuP4S3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.8
_cell_length_b   11.8
_cell_length_c   10.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   141.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP4S3Br
_chemical_formula_sum   'Cu4 P16 S12 Br4'
_cell_volume   895.96
_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  Cu4  1  0.28  0.0  0.17  1.0
  Cu  Cu5  1  0.49  0.0  0.17  1.0
  Cu  Cu6  1  0.38  0.0  0.0  1.0
  Cu  Cu7  1  0.39  0.0  0.0  1.0
  P  P8  1  0.01  0.18  0.6  1.0
  P  P9  1  0.76  0.18  0.6  1.0
  P  P10  1  0.65  0.18  0.92  1.0
  P  P11  1  0.12  0.18  0.92  1.0
  P  P12  1  0.89  0.36  0.41  1.0
  P  P13  1  0.89  0.5  0.11  1.0
  P  P14  1  0.89  0.34  0.3  1.0
  P  P15  1  0.89  0.19  0.87  1.0
  P  P16  1  0.89  0.81  0.47  1.0
  P  P17  1  0.89  0.66  0.04  1.0
  P  P18  1  0.89  0.5  0.24  1.0
  P  P19  1  0.89  0.64  0.93  1.0
  P  P20  1  0.65  0.82  0.43  1.0
  P  P21  1  0.12  0.82  0.43  1.0
  P  P22  1  0.01  0.82  0.74  1.0
  P  P23  1  0.76  0.82  0.74  1.0
  S  S24  1  0.15  0.5  0.71  1.0
  S  S25  1  0.62  0.5  0.71  1.0
  S  S26  1  0.51  0.5  0.46  1.0
  S  S27  1  0.26  0.5  0.46  1.0
  S  S28  1  0.89  0.29  1.0  1.0
  S  S29  1  0.89  0.44  0.52  1.0
  S  S30  1  0.89  0.56  0.83  1.0
  S  S31  1  0.89  0.71  0.35  1.0
  S  S32  1  0.51  0.5  0.88  1.0
  S  S33  1  0.26  0.5  0.88  1.0
  S  S34  1  0.15  0.5  0.64  1.0
  S  S35  1  0.62  0.5  0.64  1.0
  Br  Br0  1  0.89  0.37  0.87  1.0
  Br  Br1  1  0.89  0.52  0.3  1.0
  Br  Br2  1  0.89  0.48  0.04  1.0
  Br  Br3  1  0.89  0.63  0.48  1.0

data_CuP4S3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.77
_cell_length_b   10.35
_cell_length_c   11.8
_cell_angle_alpha   90.0
_cell_angle_beta   109.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP4S3Br
_chemical_formula_sum   'Cu4 P16 S12 Br4'
_cell_volume   895.96
_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  0.0  0.0  0.61  1.0
  Cu  Cu1  1  0.0  0.0  0.62  1.0
  Cu  Cu2  1  0.0  0.83  0.51  1.0
  Cu  Cu3  1  0.0  0.83  0.72  1.0
  P  P4  1  0.18  0.08  0.06  1.0
  P  P5  1  0.18  0.08  0.53  1.0
  P  P6  1  0.18  0.4  0.18  1.0
  P  P7  1  0.18  0.4  0.42  1.0
  P  P8  1  0.19  0.13  0.31  1.0
  P  P9  1  0.34  0.7  0.45  1.0
  P  P10  1  0.36  0.59  0.47  1.0
  P  P11  1  0.5  0.76  0.61  1.0
  P  P12  1  0.5  0.89  0.62  1.0
  P  P13  1  0.64  0.07  0.76  1.0
  P  P14  1  0.66  0.96  0.78  1.0
  P  P15  1  0.81  0.53  0.92  1.0
  P  P16  1  0.82  0.26  0.05  1.0
  P  P17  1  0.82  0.26  0.81  1.0
  P  P18  1  0.82  0.57  0.17  1.0
  P  P19  1  0.82  0.57  0.7  1.0
  S  S20  1  0.29  0.0  0.41  1.0
  S  S21  1  0.44  0.48  0.55  1.0
  S  S22  1  0.5  0.29  0.35  1.0
  S  S23  1  0.5  0.29  0.88  1.0
  S  S24  1  0.5  0.54  0.24  1.0
  S  S25  1  0.5  0.54  0.99  1.0
  S  S26  1  0.5  0.12  0.24  1.0
  S  S27  1  0.5  0.12  0.99  1.0
  S  S28  1  0.5  0.36  0.35  1.0
  S  S29  1  0.5  0.36  0.88  1.0
  S  S30  1  0.56  0.17  0.68  1.0
  S  S31  1  0.71  0.65  0.82  1.0
  Br  Br32  1  0.37  0.13  0.49  1.0
  Br  Br33  1  0.48  0.96  0.6  1.0
  Br  Br34  1  0.52  0.7  0.63  1.0
  Br  Br35  1  0.63  0.52  0.74  1.0

Cu Cu Cu Cu P P P P P P P P P P P P P P P P S S S S S S S S S S S S Br Br Br Br