data_[Cs1K3Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.6229]
_cell_length_b [6.6229]
_cell_length_c [10.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CsK3Hg8]
_chemical_formula_sum '[Cs1 K3 Hg8]'
_cell_volume [409.7609]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4364  1.0
  K  K1  1  0.0000  0.0000  0.0565  1.0
  K  K2  1  0.6667  0.3333  0.5670  1.0
  K  K3  1  0.6667  0.3333  0.9370  1.0
  Hg  Hg4  3  0.1625  0.3251  0.7549  1.0
  Hg  Hg5  3  0.5072  0.0144  0.2442  1.0
  Hg  Hg6  1  0.3333  0.6667  0.0049  1.0
  Hg  Hg7  1  0.3333  0.6667  0.5011  1.0
]