data_[Cs96Hg40Au24]
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 [Ia-3d]
_cell_length_a [21.9767]
_cell_length_b [21.9767]
_cell_length_c [21.9767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cs12Hg5Au3]
_chemical_formula_sum '[Cs96 Hg40 Au24]'
_cell_volume [10614.1528]
_cell_formula_units_Z [8]
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  96  0.0218  0.0809  0.6512  1
  Hg  Hg1  24  0.0000  0.2500  0.3750  1
  Hg  Hg2  16  0.0000  0.0000  0.0000  1
  Au  Au3  24  0.0000  0.2500  0.1250  1
]