data_[Cs12Hg8Au20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [11.2783]
_cell_length_b [14.9150]
_cell_length_c [7.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs3Hg2Au5]
_chemical_formula_sum '[Cs12 Hg8 Au20]'
_cell_volume [1295.2548]
_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
[
  Cs  Cs0  8  0.2247  0.3827  0.5000  1
  Cs  Cs1  4  0.0000  0.0000  0.2500  1
  Hg  Hg2  8  0.1579  0.1573  0.5000  1
  Au  Au3  8  0.0000  0.2505  0.2500  1
  Au  Au4  8  0.0910  0.3764  0.0000  1
  Au  Au5  4  0.0000  0.5000  0.2500  1
]