data_[Ba20Au12]
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
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [13.0092]
_cell_length_b [13.0092]
_cell_length_c [7.4973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba5Au3]
_chemical_formula_sum '[Ba20 Au12]'
_cell_volume [1268.8330]
_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  16  0.0828  0.2057  0.0000  1.0
  Ba  Ba1  4  0.0000  0.5000  0.2500  1.0
  Au  Au2  8  0.1544  0.3456  0.5000  1.0
  Au  Au3  4  0.0000  0.0000  0.2500  1.0
]