data_[K2Hg2B2F12]
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
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.5623]
_cell_length_b [13.3946]
_cell_length_c [5.5422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KHgBF6]
_chemical_formula_sum '[K2 Hg2 B2 F12]'
_cell_volume [335.8943]
_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  0.9850  0.5000  1.0
  Hg  Hg1  2  0.0000  0.6663  0.0000  1.0
  B  B2  2  0.0000  0.4051  0.0000  1.0
  F  F3  4  0.1110  0.4684  0.8232  1.0
  F  F4  4  0.1517  0.1561  0.7418  1.0
  F  F5  4  0.2298  0.3474  0.1219  1.0
]