data_[Ba12Pd4Au4]
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 [Amm2]
_cell_length_a [4.5132]
_cell_length_b [15.8968]
_cell_length_c [11.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba3PdAu]
_chemical_formula_sum '[Ba12 Pd4 Au4]'
_cell_volume [830.1740]
_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  4  0.0000  0.1222  0.1195  1.0
  Ba  Ba1  4  0.0000  0.1244  0.4718  1.0
  Ba  Ba2  4  0.5000  0.1486  0.8023  1.0
  Pd  Pd3  4  0.5000  0.2485  0.5497  1.0
  Au  Au4  2  0.0000  0.0000  0.8728  1.0
  Au  Au5  2  0.5000  0.0000  0.2994  1.0
]