data_[Ba2Bi8Br4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0257]
_cell_length_b [4.0257]
_cell_length_c [33.4753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaBi4(BrO3)2]
_chemical_formula_sum '[Ba2 Bi8 Br4 O12]'
_cell_volume [542.4996]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.5000  1
  Bi  Bi1  4  0.0000  0.0000  0.0839  1
  Bi  Bi2  4  0.0000  0.0000  0.2133  1
  Br  Br3  4  0.0000  0.0000  0.3336  1
  O  O4  8  0.0000  0.5000  0.0558  1
  O  O5  4  0.0000  0.5000  0.2500  1
]