data_Mo3PSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73
_cell_length_b   4.6
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   118.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3PSe3
_chemical_formula_sum   'Mo6 P2 Se6'
_cell_volume   307.72
_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  Mo0  1  0.69  0.45  0.52  1.0
  Mo  Mo1  1  0.34  0.45  0.56  1.0
  Mo  Mo2  1  0.3  0.45  0.22  1.0
  Mo  Mo3  1  0.86  0.15  0.14  1.0
  Mo  Mo4  1  0.2  0.15  0.1  1.0
  Mo  Mo5  1  0.24  0.15  0.44  1.0
  P  P6  1  0.37  0.45  0.17  1.0
  P  P7  1  0.17  0.15  0.49  1.0
  Se  Se8  1  0.9  0.45  0.96  1.0
  Se  Se9  1  0.24  0.45  0.78  1.0
  Se  Se10  1  0.2  0.45  0.31  1.0
  Se  Se11  1  0.64  0.15  0.7  1.0
  Se  Se12  1  0.31  0.15  0.88  1.0
  Se  Se13  1  0.34  0.15  0.35  1.0

data_Mo3PSe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.6
_cell_length_b   8.73
_cell_length_c   8.73
_cell_angle_alpha   118.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mo3PSe3
_chemical_formula_sum   'Mo6 P2 Se6'
_cell_volume   307.72
_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  0.35  0.08  0.31  1.0
  Mo  Mo1  2  0.35  0.43  0.27  1.0
  Mo  Mo2  2  0.35  0.47  0.61  1.0
  P  P3  2  0.35  0.4  0.66  1.0
  Se  Se4  2  0.35  0.53  0.05  1.0
  Se  Se5  2  0.35  0.57  0.52  1.0
  Se  Se6  2  0.35  0.87  0.87  1.0

Mo Mo Mo Mo Mo Mo P P Se Se Se Se Se Se