data_[Hf2Hg1Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5630]
_cell_length_b [3.5630]
_cell_length_c [9.0327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Hf2HgAu3]
_chemical_formula_sum '[Hf2 Hg1 Au3]'
_cell_volume [114.6699]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0118  1
  Hf  Hf1  1  0.5000  0.5000  0.4920  1
  Hg  Hg2  1  0.5000  0.5000  0.8298  1
  Au  Au3  1  0.0000  0.0000  0.3340  1
  Au  Au4  1  0.0000  0.0000  0.6611  1
  Au  Au5  1  0.5000  0.5000  0.1713  1
]