data_[Cs12Hg20Au8]
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 [12.1470]
_cell_length_b [16.2623]
_cell_length_c [7.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs3Hg5Au2]
_chemical_formula_sum '[Cs12 Hg20 Au8]'
_cell_volume [1503.2595]
_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  0.2175  0.3596  0.0000  1.0
  Cs  Cs1  4  0.0000  0.0000  0.2500  1.0
  Hg  Hg2  8  0.0000  0.2303  0.2500  1.0
  Hg  Hg3  8  0.1117  0.3711  0.5000  1.0
  Hg  Hg4  4  0.0000  0.5000  0.2500  1.0
  Au  Au5  8  0.1513  0.1440  0.0000  1.0
]