data_[Ba12Bi2Sb4Br6]
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 [21.6569]
_cell_length_b [5.0559]
_cell_length_c [9.9049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6BiSb2Br3]
_chemical_formula_sum '[Ba12 Bi2 Sb4 Br6]'
_cell_volume [1063.1434]
_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  0.0050  0.0000  0.2436  1.0
  Ba  Ba1  4  0.1636  0.5000  0.0975  1.0
  Ba  Ba2  4  0.1719  0.5000  0.5733  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  4  0.1666  0.0000  0.3353  1.0
  Br  Br5  4  0.1673  0.0000  0.8342  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]