data_[K1Hg1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hg  2.0000  1.5000  1.2450
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2351]
_cell_length_b [5.3191]
_cell_length_c [6.2212]
_cell_angle_alpha [70.0332]
_cell_angle_beta [65.1866]
_cell_angle_gamma [68.5534]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KHgF6]
_chemical_formula_sum '[K1 Hg1 F6]'
_cell_volume [142.6852]
_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
[
  K  K0  1  0.5000  0.5000  0.5000  1.0
  Hg  Hg1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.0222  0.2337  0.1789  1.0
  F  F3  2  0.1035  0.6286  0.2741  1.0
  F  F4  2  0.4172  0.9665  0.7870  1.0
]