data_CuPCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58
_cell_length_b   10.32
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPCl3
_chemical_formula_sum   'Cu4 P4 Cl12'
_cell_volume   722.83
_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  Cu12  1  0.0  0.0  0.0  1.0
  Cu  Cu13  1  0.79  0.16  0.66  1.0
  Cu  Cu14  1  0.0  0.0  0.66  1.0
  Cu  Cu15  1  0.79  0.16  0.0  1.0
  P  P16  1  0.0  0.98  0.49  1.0
  P  P17  1  0.79  0.5  0.83  1.0
  P  P18  1  0.0  0.34  0.83  1.0
  P  P19  1  0.79  0.82  0.49  1.0
  Cl  Cl0  1  0.0  0.21  0.83  1.0
  Cl  Cl1  1  0.79  0.26  0.49  1.0
  Cl  Cl2  1  0.0  0.1  0.49  1.0
  Cl  Cl3  1  0.79  0.05  0.83  1.0
  Cl  Cl4  1  0.48  0.85  0.38  1.0
  Cl  Cl5  1  0.31  0.63  0.73  1.0
  Cl  Cl6  1  0.1  0.85  0.59  1.0
  Cl  Cl7  1  0.27  0.63  0.93  1.0
  Cl  Cl8  1  0.1  0.47  0.93  1.0
  Cl  Cl9  1  0.27  0.69  0.59  1.0
  Cl  Cl10  1  0.48  0.47  0.73  1.0
  Cl  Cl11  1  0.31  0.69  0.38  1.0

data_CuPCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.31
_cell_length_b   9.58
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPCl3
_chemical_formula_sum   'Cu4 P4 Cl12'
_cell_volume   722.83
_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  0.0  1.0
  Cu  Cu1  1  0.0  0.79  0.16  1.0
  Cu  Cu2  1  0.66  0.0  0.0  1.0
  Cu  Cu3  1  0.66  0.79  0.16  1.0
  P  P4  1  0.49  -0.0  0.98  1.0
  P  P5  1  0.49  0.79  0.82  1.0
  P  P6  1  0.83  -0.0  0.34  1.0
  P  P7  1  0.83  0.79  0.5  1.0
  Cl  Cl8  1  0.38  0.31  0.69  1.0
  Cl  Cl9  1  0.38  0.48  0.85  1.0
  Cl  Cl10  1  0.49  -0.0  0.1  1.0
  Cl  Cl11  1  0.49  0.79  0.26  1.0
  Cl  Cl12  1  0.59  0.1  0.85  1.0
  Cl  Cl13  1  0.59  0.27  0.69  1.0
  Cl  Cl14  1  0.73  0.31  0.63  1.0
  Cl  Cl15  1  0.73  0.48  0.47  1.0
  Cl  Cl16  1  0.83  -0.0  0.21  1.0
  Cl  Cl17  1  0.83  0.79  0.05  1.0
  Cl  Cl18  1  0.93  0.1  0.47  1.0
  Cl  Cl19  1  0.93  0.27  0.63  1.0

Cu Cu Cu Cu P P P P Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl