data_[Ba12Au6I2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Au  2.5400  1.3500  1.0700
  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 [21.9741]
_cell_length_b [4.7109]
_cell_length_c [10.1992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Au3IBr2]
_chemical_formula_sum '[Ba12 Au6 I2 Br4]'
_cell_volume [996.4300]
_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  0.0076  0.0000  0.7257  1.0
  Ba  Ba1  4  0.1602  0.5000  0.5981  1.0
  Ba  Ba2  4  0.1761  0.5000  0.0645  1.0
  Au  Au3  4  0.1661  0.0000  0.8298  1.0
  Au  Au4  2  0.0000  0.5000  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.0000  1.0
  Br  Br6  4  0.1669  0.0000  0.3325  1.0
]