data_[Cs16K8Hg8Cl32]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.4997]
_cell_length_b [16.0163]
_cell_length_c [25.7383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2KHgCl4]
_chemical_formula_sum '[Cs16 K8 Hg8 Cl32]'
_cell_volume [2679.4027]
_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  16  0.0000  0.0000  0.1858  1
  K  K1  8  0.0000  0.0000  0.0000  1
  Hg  Hg2  8  0.0000  0.0000  0.5000  1
  Cl  Cl3  32  0.0035  0.1227  0.6969  1
]