data_CuP2Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.85
_cell_length_b   2.98
_cell_length_c   14.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP2Cl3
_chemical_formula_sum   'Cu4 P8 Cl12'
_cell_volume   632.52
_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  0.3  0.24  0.47  1.0
  Cu  Cu13  1  0.13  0.75  0.33  1.0
  Cu  Cu14  1  0.55  0.75  0.81  1.0
  Cu  Cu15  1  0.72  0.24  0.95  1.0
  P  P16  1  0.23  0.24  0.82  1.0
  P  P17  1  0.2  0.75  0.96  1.0
  P  P18  1  0.62  0.75  0.46  1.0
  P  P19  1  0.65  0.24  0.32  1.0
  P  P20  1  0.41  0.24  0.28  1.0
  P  P21  1  0.01  0.75  0.42  1.0
  P  P22  1  0.44  0.75  1.0  1.0
  P  P23  1  0.83  0.24  0.86  1.0
  Cl  Cl0  1  0.37  0.24  0.69  1.0
  Cl  Cl1  1  0.05  0.75  0.55  1.0
  Cl  Cl2  1  0.48  0.75  0.59  1.0
  Cl  Cl3  1  0.8  0.24  0.73  1.0
  Cl  Cl4  1  0.08  0.24  0.56  1.0
  Cl  Cl5  1  0.34  0.75  0.42  1.0
  Cl  Cl6  1  0.77  0.75  0.72  1.0
  Cl  Cl7  1  0.51  0.24  0.86  1.0
  Cl  Cl8  1  0.02  0.24  0.89  1.0
  Cl  Cl9  1  0.4  0.75  0.03  1.0
  Cl  Cl10  1  0.83  0.75  0.39  1.0
  Cl  Cl11  1  0.45  0.24  0.25  1.0

data_CuP2Cl3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   14.28
_cell_length_b   2.98
_cell_length_c   14.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   CuP2Cl3
_chemical_formula_sum   'Cu4 P8 Cl12'
_cell_volume   632.52
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -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  2  0.19  0.25  0.7  1.0
  Cu  Cu1  2  0.33  0.75  0.87  1.0
  P  P2  2  0.14  0.75  0.99  1.0
  P  P3  2  0.18  0.75  0.23  1.0
  P  P4  2  0.28  0.25  0.59  1.0
  P  P5  2  0.32  0.25  0.2  1.0
  Cl  Cl6  2  0.11  0.75  0.02  1.0
  Cl  Cl7  2  0.25  0.25  0.4  1.0
  Cl  Cl8  2  0.28  0.25  0.92  1.0
  Cl  Cl9  2  0.41  0.25  0.63  1.0
  Cl  Cl10  2  0.42  0.75  0.66  1.0
  Cl  Cl11  2  0.45  0.25  0.05  1.0

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