data_[Ba4Au8Br24]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8085]
_cell_length_b [15.7745]
_cell_length_c [7.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(AuBr3)2]
_chemical_formula_sum '[Ba4 Au8 Br24]'
_cell_volume [1245.0788]
_cell_formula_units_Z [4]
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  0.0000  0.1335  0.7500  1
  Au  Au1  8  0.1420  0.4203  0.6238  1
  Br  Br2  8  0.1196  0.0658  0.2657  1
  Br  Br3  8  0.1200  0.4214  0.0833  1
  Br  Br4  8  0.1775  0.2640  0.6896  1
]