data_[Hf1Au1Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8235]
_cell_length_b [6.7887]
_cell_length_c [7.4545]
_cell_angle_alpha [114.8947]
_cell_angle_beta [109.9103]
_cell_angle_gamma [93.0156]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfAuCl6]
_chemical_formula_sum '[Hf1 Au1 Cl6]'
_cell_volume [244.6170]
_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  0.0000  1.0
  Au  Au1  1  0.5000  0.5000  0.0000  1.0
  Cl  Cl2  2  0.1429  0.6466  0.8419  1.0
  Cl  Cl3  2  0.1903  0.1466  0.8095  1.0
  Cl  Cl4  2  0.3652  0.1718  0.3270  1.0
]