data_[Hg12Au20]
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 [6.4956]
_cell_length_b [13.3516]
_cell_length_c [8.2296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3Au5]
_chemical_formula_sum '[Hg12 Au20]'
_cell_volume [703.0449]
_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  4  0.0000  0.1686  0.5000  1.0
  Hg  Hg1  4  0.0000  0.3070  0.0000  1.0
  Hg  Hg2  4  0.2323  0.0000  0.8396  1.0
  Au  Au3  8  0.0547  0.3554  0.3360  1.0
  Au  Au4  8  0.1454  0.1172  0.1500  1.0
  Au  Au5  4  0.2428  0.5000  0.5662  1.0
]