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 [4.5642]
_cell_length_b [13.3965]
_cell_length_c [5.5430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KHgBF6]
_chemical_formula_sum '[K2 Hg2 B2 F12]'
_cell_volume [336.1494]
_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  0.0150  0.5000  1
  Hg  Hg1  2  0.0000  0.3337  0.0000  1
  B  B2  2  0.0000  0.5949  0.0000  1
  F  F3  4  0.1110  0.5316  0.8233  1
  F  F4  4  0.1515  0.8439  0.7417  1
  F  F5  4  0.2297  0.6526  0.1219  1
]