data_[Os4I4Br12]
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 [P2_1/c]
_cell_length_a [10.0514]
_cell_length_b [6.2140]
_cell_length_c [14.1119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [OsIBr3]
_chemical_formula_sum '[Os4 I4 Br12]'
_cell_volume [640.1677]
_cell_formula_units_Z [4]
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  4  0.4960  0.0044  0.3650  1.0
  I  I1  4  0.1879  0.2186  0.2205  1.0
  Br  Br2  4  0.2139  0.2003  0.4889  1.0
  Br  Br3  4  0.3473  0.7473  0.6744  1.0
  Br  Br4  4  0.3775  0.7367  0.9397  1.0
]