data_MoP2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   151.42
_cell_angle_beta   133.28
_cell_angle_gamma   55.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoP2Cl
_chemical_formula_sum   'Mo1 P2 Cl1'
_cell_volume   70.72
_cell_formula_units_Z   1
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  Mo1  1  0.0  0.0  0.21  1.0
  P  P2  1  0.0  0.34  1.0  1.0
  P  P3  1  0.45  0.0  0.21  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_MoP2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.67
_cell_length_c   5.89
_cell_angle_alpha   113.36
_cell_angle_beta   104.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoP2Cl
_chemical_formula_sum   'Mo1 P2 Cl1'
_cell_volume   70.72
_cell_formula_units_Z   1
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  0.0  0.21  0.21  1.0
  P  P1  1  0.0  0.21  0.76  1.0
  P  P2  1  0.66  0.66  0.66  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Mo P P Cl
Mo P P Cl 0 3 o o o 1 3 o o + 1 2 o o + 1 2 - o o 2 3 o o o 