data_[K2Ba2Hg4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [7.2128]
_cell_length_b [7.2128]
_cell_length_c [14.8288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [KBa(HgCl4)2]
_chemical_formula_sum '[K2 Ba2 Hg4 Cl16]'
_cell_volume [771.4688]
_cell_formula_units_Z [2]
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
[
  K  K0  2  0.0000  0.0000  0.0000  1.0
  Ba  Ba1  2  0.0000  0.5000  0.7500  1.0
  Hg  Hg2  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg3  2  0.0000  0.5000  0.2500  1.0
  Cl  Cl4  8  0.1609  0.2634  0.5826  1.0
  Cl  Cl5  8  0.1682  0.7614  0.1717  1.0
]