data_MoPCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   7.16
_cell_length_c   7.6
_cell_angle_alpha   97.19
_cell_angle_beta   115.48
_cell_angle_gamma   94.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPCl4
_chemical_formula_sum   'Mo2 P2 Cl8'
_cell_volume   333.75
_cell_formula_units_Z   2
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
  Mo  Mo8  1  0.08  0.71  0.06  1.0
  Mo  Mo9  1  0.97  0.2  0.69  1.0
  P  P10  1  0.0  0.79  0.89  1.0
  P  P11  1  0.05  0.12  0.86  1.0
  Cl  Cl0  1  0.19  0.24  0.25  1.0
  Cl  Cl1  1  0.87  0.66  0.5  1.0
  Cl  Cl2  1  0.26  0.74  0.38  1.0
  Cl  Cl3  1  0.8  0.17  0.37  1.0
  Cl  Cl4  1  0.65  0.09  0.64  1.0
  Cl  Cl5  1  0.4  0.81  0.11  1.0
  Cl  Cl6  1  0.42  0.18  0.42  1.0
  Cl  Cl7  1  0.64  0.72  0.33  1.0

data_MoPCl4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.93
_cell_length_b   7.16
_cell_length_c   7.6
_cell_angle_alpha   97.19
_cell_angle_beta   115.48
_cell_angle_gamma   94.84
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MoPCl4
_chemical_formula_sum   'Mo2 P2 Cl8'
_cell_volume   333.75
_cell_formula_units_Z   2
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
  Mo  Mo0  2  0.06  0.26  0.68  1.0
  P  P1  2  0.03  0.67  0.49  1.0
  Cl  Cl2  2  0.16  0.79  0.87  1.0
  Cl  Cl3  2  0.23  0.28  0.0  1.0
  Cl  Cl4  2  0.37  0.36  0.74  1.0
  Cl  Cl5  2  0.39  0.73  0.05  1.0

Mo Mo P P Cl Cl Cl Cl Cl Cl Cl Cl