data_[Ba24Au12F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.9290]
_cell_length_b [16.2696]
_cell_length_c [7.8304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba6Au3F]
_chemical_formula_sum '[Ba24 Au12 F4]'
_cell_volume [1647.1264]
_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  8  0.1618  0.2739  0.1949  1.0
  Ba  Ba1  8  0.1677  0.4701  0.6910  1.0
  Ba  Ba2  4  0.0000  0.0467  0.1378  1.0
  Ba  Ba3  4  0.0000  0.2225  0.6863  1.0
  Au  Au4  8  0.1681  0.1055  0.4745  1.0
  Au  Au5  4  0.0000  0.3961  0.4057  1.0
  F  F6  4  0.0000  0.2053  0.0347  1.0
]