data_[Hf4Pd8Au8]
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 [9.2749]
_cell_length_b [3.9875]
_cell_length_c [9.2965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(PdAu)2]
_chemical_formula_sum '[Hf4 Pd8 Au8]'
_cell_volume [343.8160]
_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
[
  Hf  Hf0  4  0.2447  0.5000  0.2429  1.0
  Pd  Pd1  4  0.0507  0.0000  0.3463  1.0
  Pd  Pd2  4  0.1516  0.0000  0.0528  1.0
  Au  Au3  4  0.0525  0.5000  0.8509  1.0
  Au  Au4  4  0.1493  0.5000  0.5487  1.0
]