data_[Ba9Pd24Au3]
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 [R3m]
_cell_length_a [5.6913]
_cell_length_b [5.6913]
_cell_length_c [27.4944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3Pd8Au]
_chemical_formula_sum '[Ba9 Pd24 Au3]'
_cell_volume [771.2612]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0096  1.0
  Ba  Ba1  3  0.0000  0.0000  0.4937  1.0
  Ba  Ba2  3  0.0000  0.0000  0.6229  1.0
  Pd  Pd3  9  0.0007  0.5003  0.0627  1.0
  Pd  Pd4  9  0.1667  0.3334  0.8926  1.0
  Pd  Pd5  3  0.0000  0.0000  0.3113  1.0
  Pd  Pd6  3  0.0000  0.0000  0.8103  1.0
  Au  Au7  3  0.0000  0.0000  0.1363  1.0
]