data_POsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   153.79
_cell_angle_beta   137.2
_cell_angle_gamma   50.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POsBr2
_chemical_formula_sum   'P1 Os1 Br2'
_cell_volume   93.3
_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  0.97  1.0
  Os  Os2  1  0.0  0.48  0.18  1.0
  Br  Br0  1  0.54  0.0  0.17  1.0
  Br  Br1  1  0.0  0.0  0.93  1.0

data_POsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.95
_cell_length_c   6.78
_cell_angle_alpha   111.4
_cell_angle_beta   103.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POsBr2
_chemical_formula_sum   'P1 Os1 Br2'
_cell_volume   93.3
_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  0.97  0.97  1.0
  Os  Os1  1  0.52  0.71  0.71  1.0
  Br  Br2  1  0.0  0.17  0.64  1.0
  Br  Br3  1  0.0  0.93  0.93  1.0

P Os Br Br