data_[Hf2Pd4Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6665]
_cell_length_b [4.8931]
_cell_length_c [8.6316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(PdAu3)2]
_chemical_formula_sum '[Hf2 Pd4 Au12]'
_cell_volume [320.5926]
_cell_formula_units_Z [2]
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
[
  Hf  Hf0  2  0.0000  0.0000  0.5000  1.0
  Pd  Pd1  4  0.1675  0.5000  0.6075  1.0
  Au  Au2  4  0.0024  0.0000  0.1719  1.0
  Au  Au3  4  0.1673  0.5000  0.2860  1.0
  Au  Au4  4  0.1677  0.5000  0.9461  1.0
]