data_[Ba12Bi4As2Br2]
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 [P2_1/c]
_cell_length_a [8.0798]
_cell_length_b [9.4331]
_cell_length_c [14.3864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Bi2AsBr]
_chemical_formula_sum '[Ba12 Bi4 As2 Br2]'
_cell_volume [918.7144]
_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  0.0977  0.5453  0.2439  1.0
  Ba  Ba1  4  0.2265  0.1976  0.0685  1.0
  Ba  Ba2  4  0.3957  0.6717  0.0697  1.0
  Bi  Bi3  4  0.3042  0.6122  0.7476  1.0
  As  As4  2  0.0000  0.0000  0.5000  1.0
  Br  Br5  2  0.5000  0.0000  0.0000  1.0
]