data_[Ba12Bi4Sb2Br6]
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
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.7012]
_cell_length_b [5.0748]
_cell_length_c [9.9159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Bi2SbBr3]
_chemical_formula_sum '[Ba12 Bi4 Sb2 Br6]'
_cell_volume [1071.4913]
_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  0.0038  0.0000  0.2372  1.0
  Ba  Ba1  4  0.1612  0.5000  0.0882  1.0
  Ba  Ba2  4  0.1699  0.5000  0.5735  1.0
  Bi  Bi3  4  0.1670  0.0000  0.3311  1.0
  Sb  Sb4  2  0.0000  0.5000  0.0000  1.0
  Br  Br5  4  0.1654  0.0000  0.8316  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]