data_MoPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   7.97
_cell_angle_alpha   105.28
_cell_angle_beta   105.28
_cell_angle_gamma   41.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPBr2
_chemical_formula_sum   'Mo1 P1 Br2'
_cell_volume   104.94
_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  Mo2  1  0.58  0.0  0.78  1.0
  P  P3  1  0.1  0.0  0.78  1.0
  Br  Br0  1  0.45  0.0  0.88  1.0
  Br  Br1  1  0.44  0.0  0.68  1.0

data_MoPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.54
_cell_length_c   7.97
_cell_angle_alpha   105.28
_cell_angle_beta   90.0
_cell_angle_gamma   110.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPBr2
_chemical_formula_sum   'Mo1 P1 Br2'
_cell_volume   104.94
_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  0.42  0.22  1.0
  P  P1  1  0.0  0.9  0.22  1.0
  Br  Br2  1  0.0  0.55  0.12  1.0
  Br  Br3  1  0.0  0.56  0.32  1.0

Mo P Br Br
Mo P Br Br 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 