data_[Ba12Au12O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8091]
_cell_length_b [12.4065]
_cell_length_c [9.4526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Au3O]
_chemical_formula_sum '[Ba12 Au12 O4]'
_cell_volume [892.2930]
_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  0.2035  0.3380  0.7116  1.0
  Ba  Ba1  4  0.1797  0.0000  0.8894  1.0
  Au  Au2  4  0.0000  0.1172  0.5000  1.0
  Au  Au3  4  0.0000  0.2847  0.0000  1.0
  Au  Au4  4  0.1570  0.5000  0.4158  1.0
  O  O5  4  0.1555  0.0000  0.1541  1.0
]