data_BOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BOsBr2
_chemical_formula_sum   'B1 Os1 Br2'
_cell_volume   73.98
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.16  1.0
  Br  Br1  1  0.53  0.0  0.1  1.0
  Br  Br2  1  0.53  0.0  0.22  1.0

data_BOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.29
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BOsBr2
_chemical_formula_sum   'B1 Os1 Br2'
_cell_volume   73.98
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.0  0.16  1.0
  Br  Br2  1  0.0  0.53  0.1  1.0
  Br  Br3  1  0.0  0.53  0.22  1.0

B Os Br Br
B Os Br Br 0 1 o o o 1 2 - o o 1 3 - o o 2 3 o o o 