data_[Ba12Au2S4Br6]
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
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1101]
_cell_length_b [14.0498]
_cell_length_c [8.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6AuS2Br3]
_chemical_formula_sum '[Ba12 Au2 S4 Br6]'
_cell_volume [896.2527]
_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  8  0.2427  0.1697  0.2202  1.0
  Ba  Ba1  4  0.2342  0.5000  0.2210  1.0
  Au  Au2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3335  0.0000  1.0
  Br  Br4  4  0.0000  0.1679  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]