data_[Hg20Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7259]
_cell_length_b [16.9396]
_cell_length_c [7.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg5Au3]
_chemical_formula_sum '[Hg20 Au12]'
_cell_volume [735.8003]
_cell_formula_units_Z [4]
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
[
  Hg  Hg0  8  0.1285  0.1855  0.1891  1.0
  Hg  Hg1  8  0.1767  0.3976  0.3683  1.0
  Hg  Hg2  4  0.2401  0.5000  0.9628  1.0
  Au  Au3  4  0.0000  0.2501  0.5000  1.0
  Au  Au4  4  0.0000  0.3493  0.0000  1.0
  Au  Au5  4  0.0709  0.0000  0.3367  1.0
]