data_[Cs12Hg12Au8]
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 [Cmcm]
_cell_length_a [5.1925]
_cell_length_b [13.2707]
_cell_length_c [18.3273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs3Hg3Au2]
_chemical_formula_sum '[Cs12 Hg12 Au8]'
_cell_volume [1262.8992]
_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  0.0000  0.0689  0.6025  1.0
  Cs  Cs1  4  0.0000  0.3649  0.7500  1.0
  Hg  Hg2  8  0.0000  0.3446  0.5373  1.0
  Hg  Hg3  4  0.0000  0.3411  0.2500  1.0
  Au  Au4  8  0.0000  0.2223  0.1101  1.0
]