data_[Ba12Pd8Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6399]
_cell_length_b [11.9012]
_cell_length_c [17.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Pd2Au3]
_chemical_formula_sum '[Ba12 Pd8 Au12]'
_cell_volume [952.9060]
_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  0.1286  0.5881  1.0
  Ba  Ba1  4  0.0000  0.4040  0.7500  1.0
  Pd  Pd2  8  0.0000  0.1689  0.1199  1.0
  Au  Au3  8  0.0000  0.4142  0.5558  1.0
  Au  Au4  4  0.0000  0.3103  0.2500  1.0
]