data_[Ba12Bi2As4Br6]
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
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.4003]
_cell_length_b [4.8981]
_cell_length_c [9.8222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6BiAs2Br3]
_chemical_formula_sum '[Ba12 Bi2 As4 Br6]'
_cell_volume [1002.7005]
_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  0.0104  0.0000  0.2490  1.0
  Ba  Ba1  4  0.1656  0.5000  0.1107  1.0
  Ba  Ba2  4  0.1752  0.5000  0.5661  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1680  0.0000  0.3381  1.0
  Br  Br5  4  0.1674  0.0000  0.8331  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]