data_[Cs4K4Hg20]
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 [Pnma]
_cell_length_a [10.7775]
_cell_length_b [6.9107]
_cell_length_c [13.1201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsKHg5]
_chemical_formula_sum '[Cs4 K4 Hg20]'
_cell_volume [977.1784]
_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  4  0.2482  0.7500  0.5598  1
  K  K1  4  0.1362  0.7500  0.8664  1
  Hg  Hg2  8  0.0655  0.0213  0.3189  1
  Hg  Hg3  4  0.0400  0.7500  0.1196  1
  Hg  Hg4  4  0.0896  0.2500  0.5302  1
  Hg  Hg5  4  0.2052  0.2500  0.7529  1
]