data_Mo3P2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   17.19
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   107.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3P2Cl9
_chemical_formula_sum   'Mo6 P4 Cl18'
_cell_volume   872.39
_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  Mo18  1  0.68  0.89  0.4  1.0
  Mo  Mo19  1  0.36  0.3  0.57  1.0
  Mo  Mo20  1  0.84  0.51  0.72  1.0
  Mo  Mo21  1  0.2  0.1  0.24  1.0
  Mo  Mo22  1  0.2  0.68  0.24  1.0
  Mo  Mo23  1  0.84  0.09  0.72  1.0
  P  P24  1  0.38  0.8  0.41  1.0
  P  P25  1  0.66  0.21  0.55  1.0
  P  P26  1  0.66  0.38  0.55  1.0
  P  P27  1  0.38  0.98  0.41  1.0
  Cl  Cl0  1  0.73  0.89  0.71  1.0
  Cl  Cl1  1  0.64  0.89  0.45  1.0
  Cl  Cl2  1  0.57  0.89  0.5  1.0
  Cl  Cl3  1  0.31  0.3  0.25  1.0
  Cl  Cl4  1  0.4  0.3  0.51  1.0
  Cl  Cl5  1  0.47  0.3  0.47  1.0
  Cl  Cl6  1  0.18  0.5  0.62  1.0
  Cl  Cl7  1  0.91  0.35  0.65  1.0
  Cl  Cl8  1  0.42  0.32  0.44  1.0
  Cl  Cl9  1  0.87  0.91  0.34  1.0
  Cl  Cl10  1  0.13  0.76  0.32  1.0
  Cl  Cl11  1  0.62  0.73  0.52  1.0
  Cl  Cl12  1  0.87  0.69  0.34  1.0
  Cl  Cl13  1  0.13  0.84  0.32  1.0
  Cl  Cl14  1  0.62  0.86  0.52  1.0
  Cl  Cl15  1  0.18  0.28  0.62  1.0
  Cl  Cl16  1  0.91  0.43  0.65  1.0
  Cl  Cl17  1  0.42  0.46  0.44  1.0

data_Mo3P2Cl9
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.29
_cell_length_b   7.32
_cell_length_c   17.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.88
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mo3P2Cl9
_chemical_formula_sum   'Mo6 P4 Cl18'
_cell_volume   872.39
_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  0.16  0.42  0.3  1.0
  Mo  Mo1  2  0.32  0.74  0.49  1.0
  Mo  Mo2  2  0.32  0.74  0.91  1.0
  P  P3  2  0.14  0.57  0.62  1.0
  P  P4  2  0.14  0.57  0.79  1.0
  Cl  Cl5  2  0.05  0.51  0.3  1.0
  Cl  Cl6  2  0.1  0.54  0.27  1.0
  Cl  Cl7  2  0.1  0.54  0.14  1.0
  Cl  Cl8  2  0.12  0.47  0.3  1.0
  Cl  Cl9  2  0.21  0.73  0.3  1.0
  Cl  Cl10  2  0.34  0.36  0.09  1.0
  Cl  Cl11  2  0.34  0.36  0.31  1.0
  Cl  Cl12  2  0.39  0.66  0.84  1.0
  Cl  Cl13  2  0.39  0.66  0.76  1.0

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