data_[Ba20Pd4Au4]
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 [C2/c]
_cell_length_a [12.1850]
_cell_length_b [10.2706]
_cell_length_c [12.2377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5PdAu]
_chemical_formula_sum '[Ba20 Pd4 Au4]'
_cell_volume [1428.0508]
_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  0.0994  0.1754  0.6426  1
  Ba  Ba1  8  0.1860  0.4595  0.0140  1
  Ba  Ba2  4  0.0000  0.2431  0.2500  1
  Pd  Pd3  4  0.2500  0.2500  0.5000  1
  Au  Au4  4  0.0000  0.4310  0.7500  1
]