data_[Os2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Os  2.2000  1.3000  0.6730
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [8.6464]
_cell_length_b [14.1452]
_cell_length_c [17.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [OsBr6]
_chemical_formula_sum '[Os2 Br12]'
_cell_volume [2196.3392]
_cell_formula_units_Z [2]
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
[
  Os  Os0  2  0.0000  0.0000  0.4975  1
  Br  Br1  4  0.1386  0.1445  0.4637  1
  Br  Br2  4  0.2372  0.9075  0.4813  1
  Br  Br3  2  0.0000  0.0000  0.6284  1
  Br  Br4  2  0.0000  0.5000  0.4840  1
]