data_[Hf36Sn18Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.6021]
_cell_length_b [13.6021]
_cell_length_c [7.7240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf12Sn6Au]
_chemical_formula_sum '[Hf36 Sn18 Au3]'
_cell_volume [1237.6103]
_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  18  0.0088  0.8741  0.6710  1
  Hf  Hf1  18  0.0641  0.4930  0.6650  1
  Sn  Sn2  18  0.0282  0.7586  0.3427  1
  Au  Au3  3  0.0000  0.0000  0.0000  1
]