data_[K2Hg6F12]
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 [P2_1/m]
_cell_length_a [9.4332]
_cell_length_b [3.6153]
_cell_length_c [10.5529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KHg3F6]
_chemical_formula_sum '[K2 Hg6 F12]'
_cell_volume [326.8550]
_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  0.1024  0.7500  0.7203  1.0
  Hg  Hg1  2  0.1908  0.7500  0.1101  1.0
  Hg  Hg2  2  0.3105  0.2500  0.4983  1.0
  Hg  Hg3  2  0.4632  0.2500  0.1480  1.0
  F  F4  2  0.0823  0.2500  0.9373  1.0
  F  F5  2  0.1328  0.7500  0.4675  1.0
  F  F6  2  0.1752  0.2500  0.2545  1.0
  F  F7  2  0.3428  0.2500  0.7350  1.0
  F  F8  2  0.3676  0.7500  0.9718  1.0
  F  F9  2  0.4925  0.7500  0.6038  1.0
]