data_[Ba12Bi4Au2I6]
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
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.2434]
_cell_length_b [5.0415]
_cell_length_c [10.3644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Bi2AuI3]
_chemical_formula_sum '[Ba12 Bi4 Au2 I6]'
_cell_volume [1118.4055]
_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  0.0014  0.0000  0.2258  1.0
  Ba  Ba1  4  0.1544  0.5000  0.0926  1.0
  Ba  Ba2  4  0.1733  0.5000  0.5667  1.0
  Bi  Bi3  4  0.1628  0.0000  0.3284  1.0
  Au  Au4  2  0.0000  0.5000  0.0000  1.0
  I  I5  4  0.1718  0.0000  0.8340  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]