data_MoPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   3.87
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   108.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPBr2
_chemical_formula_sum   'Mo1 P1 Br2'
_cell_volume   118.14
_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  0.33  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.06  0.94  0.76  1.0
  Br  Br1  1  0.37  0.94  0.79  1.0

data_MoPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.65
_cell_length_c   6.92
_cell_angle_alpha   108.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPBr2
_chemical_formula_sum   'Mo1 P1 Br2'
_cell_volume   118.14
_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  0.67  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.06  0.63  0.21  1.0
  Br  Br3  1  0.06  0.94  0.24  1.0

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