data_[Ba12Bi4I2Br6]
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
  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 [21.3570]
_cell_length_b [5.0702]
_cell_length_c [9.7334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Bi2IBr3]
_chemical_formula_sum '[Ba12 Bi4 I2 Br6]'
_cell_volume [1033.1497]
_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  4  0.0007  0.0000  0.2609  1.0
  Ba  Ba1  4  0.1694  0.5000  0.5757  1.0
  Ba  Ba2  4  0.1699  0.5000  0.0901  1.0
  Bi  Bi3  4  0.1633  0.0000  0.3261  1.0
  I  I4  2  0.0000  0.5000  0.0000  1.0
  Br  Br5  4  0.1664  0.0000  0.8351  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]