data_[Bi4I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0717]
_cell_length_b [8.6805]
_cell_length_c [8.9247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiIBr3]
_chemical_formula_sum '[Bi4 I4 Br12]'
_cell_volume [866.4985]
_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
[
  Bi  Bi0  4  0.2267  0.5000  0.9867  1.0
  I  I1  4  0.0360  0.0000  0.3828  1.0
  Br  Br2  8  0.1945  0.2195  0.1651  1.0
  Br  Br3  4  0.0023  0.5000  0.7309  1.0
]