data_POsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   3.82
_cell_angle_alpha   96.87
_cell_angle_beta   96.87
_cell_angle_gamma   22.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POsBr2
_chemical_formula_sum   'P1 Os1 Br2'
_cell_volume   91.5
_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
  P  P3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.53  0.0  0.89  1.0
  Br  Br0  1  0.1  0.0  0.01  1.0
  Br  Br1  1  0.96  0.0  0.78  1.0

data_POsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.82
_cell_length_c   7.92
_cell_angle_alpha   96.87
_cell_angle_beta   101.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POsBr2
_chemical_formula_sum   'P1 Os1 Br2'
_cell_volume   91.5
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.89  0.53  1.0
  Br  Br2  1  0.0  0.01  0.1  1.0
  Br  Br3  1  0.0  0.78  0.96  1.0

P Os Br Br
P Os Br Br 0 3 - o - 0 2 o o o 0 1 - o - 1 2 o o + 1 1 + - o 1 1 o o + 1 3 o o o 