data_[Hf3Cu3Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.6100]
_cell_length_b [7.6100]
_cell_length_c [8.7024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [HfCuAu6]
_chemical_formula_sum '[Hf3 Cu3 Au18]'
_cell_volume [436.4492]
_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
[
  Hf  Hf0  3  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  3  0.0000  0.0000  0.5000  1.0
  Au  Au2  18  0.0231  0.7793  0.7241  1.0
]