data_[K2Ba2Hg4]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.8102]
_cell_length_b [4.2349]
_cell_length_c [5.8116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KBaHg2]
_chemical_formula_sum '[K2 Ba2 Hg4]'
_cell_volume [298.2937]
_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  0.0193  0.5000  0.5473  1.0
  Ba  Ba1  2  0.2243  0.5000  0.1972  1.0
  Hg  Hg2  2  0.2823  0.0000  0.7484  1.0
  Hg  Hg3  2  0.4741  0.5000  0.0072  1.0
]