data_[Ba12Pb12Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.1155]
_cell_length_b [12.2605]
_cell_length_c [17.4860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Pb3Au2]
_chemical_formula_sum '[Ba12 Pb12 Au8]'
_cell_volume [1096.7040]
_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  0.0000  0.0986  0.6087  1.0
  Ba  Ba1  4  0.0000  0.3760  0.7500  1.0
  Pb  Pb2  8  0.0000  0.3767  0.5343  1.0
  Pb  Pb3  4  0.0000  0.3277  0.2500  1.0
  Au  Au4  8  0.0000  0.1935  0.1077  1.0
]