data_[Ba4I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [8.0796]
_cell_length_b [8.9689]
_cell_length_c [12.2098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaIBr3]
_chemical_formula_sum '[Ba4 I4 Br12]'
_cell_volume [811.9239]
_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
[
  Ba  Ba0  4  0.1349  0.6506  0.1983  1.0
  I  I1  4  0.3447  0.1820  0.3589  1.0
  Br  Br2  4  0.0879  0.6583  0.9197  1.0
  Br  Br3  4  0.1837  0.0797  0.9261  1.0
  Br  Br4  4  0.4800  0.5500  0.7793  1.0
]