data_CuPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   15.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPS3
_chemical_formula_sum   'Cu4 P4 S12'
_cell_volume   428.6
_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  0.66  0.79  1.0
  Cu  Cu1  1  0.66  0.0  0.38  1.0
  Cu  Cu2  1  0.0  0.66  0.38  1.0
  Cu  Cu3  1  0.66  0.0  0.79  1.0
  P  P4  1  0.66  0.66  0.16  1.0
  P  P5  1  0.0  0.0  0.74  1.0
  P  P6  1  0.66  0.66  0.02  1.0
  P  P7  1  0.0  0.0  0.43  1.0
  S  S8  1  0.53  0.78  0.59  1.0
  S  S9  1  0.78  0.53  0.59  1.0
  S  S10  1  0.12  0.12  0.0  1.0
  S  S11  1  0.19  0.19  0.0  1.0
  S  S12  1  0.4  0.4  0.15  1.0
  S  S13  1  0.91  0.91  0.15  1.0
  S  S14  1  0.26  0.06  0.74  1.0
  S  S15  1  0.06  0.26  0.74  1.0
  S  S16  1  0.91  0.91  0.03  1.0
  S  S17  1  0.4  0.4  0.03  1.0
  S  S18  1  0.06  0.26  0.44  1.0
  S  S19  1  0.26  0.06  0.44  1.0

data_CuPS3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   15.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuPS3
_chemical_formula_sum   'Cu8 P8 S24'
_cell_volume   857.21
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.33  0.33  0.79  1.0
  Cu  Cu1  4  0.33  0.33  0.38  1.0
  P  P2  2  0.0  0.0  0.43  1.0
  P  P3  2  0.0  0.0  0.74  1.0
  P  P4  2  0.16  0.5  0.02  1.0
  P  P5  2  0.16  0.5  0.16  1.0
  S  S6  4  0.16  0.1  0.44  1.0
  S  S7  4  0.16  0.1  0.74  1.0
  S  S8  4  0.16  0.38  0.59  1.0
  S  S9  2  0.12  0.0  0.0  1.0
  S  S10  2  0.19  0.0  0.0  1.0
  S  S11  2  0.4  0.0  0.03  1.0
  S  S12  2  0.4  0.0  0.15  1.0
  S  S13  2  0.41  0.5  0.03  1.0
  S  S14  2  0.41  0.5  0.15  1.0

Cu Cu Cu Cu P P P P S S S S S S S S S S S S
Cu Cu Cu Cu P P P P S S S S S S S S S S S S 0 15 o o o 0 5 o + o 1 19 o o o 1 7 + o o 2 18 o o o 2 7 o + o 3 14 o o o 3 5 + o o 4 12 o o o 4 13 o o o 4 6 o o o 5 15 o o o 5 14 o o o 6 17 o o o 6 16 o o o 7 19 o o o 7 18 o o o 8 9 o o o 10 11 o o o 10 16 - - o 11 17 o o o 12 17 o o o 13 16 o o o 14 15 o o o 18 19 o o o 