data_[Os3I18Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Os  2.2000  1.3000  0.6730
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.9867]
_cell_length_b [14.9867]
_cell_length_c [14.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Os(IBr2)6]
_chemical_formula_sum '[Os3 I18 Br36]'
_cell_volume [2807.2545]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  I  I1  18  0.0107  0.4935  0.2661  1
  Br  Br2  18  0.0096  0.1397  0.9007  1
  Br  Br3  18  0.0277  0.8882  0.6374  1
]