data_POsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   8.89
_cell_length_c   8.89
_cell_angle_alpha   23.28
_cell_angle_beta   23.28
_cell_angle_gamma   23.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POsBr2
_chemical_formula_sum   'P1 Os1 Br2'
_cell_volume   96.33
_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  0.0  0.0  0.97  1.0
  Br  Br0  1  0.0  0.0  0.2  1.0
  Br  Br1  1  0.0  0.0  0.74  1.0

data_POsBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.21
_cell_length_b   3.59
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   103.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   POsBr2
_chemical_formula_sum   'P2 Os2 Br4'
_cell_volume   192.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Os  Os1  2  0.0  0.0  0.03  1.0
  Br  Br2  2  -0.0  0.0  0.8  1.0
  Br  Br3  2  0.0  0.0  0.26  1.0

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