data_[Bi2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P42_12]
_cell_length_a [7.7894]
_cell_length_b [7.7894]
_cell_length_c [20.9237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [90]
_chemical_formula_structural [BiBr3]
_chemical_formula_sum '[Bi2 Br6]'
_cell_volume [1269.5442]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5174  1
  Br  Br1  4  0.1745  0.1745  0.5000  1
  Br  Br2  2  0.0000  0.5000  0.6416  1
]