data_[Bi16I4Br12]
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 [Cmc2_1]
_cell_length_a [4.3123]
_cell_length_b [14.8934]
_cell_length_c [20.8195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Bi4IBr3]
_chemical_formula_sum '[Bi16 I4 Br12]'
_cell_volume [1337.1405]
_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  0.0000  0.0090  0.8526  1.0
  Bi  Bi1  4  0.0000  0.0504  0.9981  1.0
  Bi  Bi2  4  0.0000  0.2634  0.6308  1.0
  Bi  Bi3  4  0.0000  0.3065  0.4861  1.0
  I  I4  4  0.0000  0.3532  0.3069  1.0
  Br  Br5  4  0.0000  0.1135  0.1711  1.0
  Br  Br6  4  0.0000  0.3633  0.0969  1.0
  Br  Br7  4  0.0000  0.3807  0.8826  1.0
]