data_[Hf2Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3691]
_cell_length_b [4.1448]
_cell_length_c [9.4172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfAu9]
_chemical_formula_sum '[Hf2 Au18]'
_cell_volume [365.5744]
_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  0.5000  0.5000  1.0
  Au  Au1  4  0.0925  0.0000  0.3016  1.0
  Au  Au2  4  0.1011  0.5000  0.7974  1.0
  Au  Au3  4  0.2013  0.0000  0.5964  1.0
  Au  Au4  4  0.2014  0.5000  0.0993  1.0
  Au  Au5  2  0.0000  0.0000  0.0000  1.0
]