data_[K1Ba2Hg1F8]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4698]
_cell_length_b [6.0313]
_cell_length_c [8.7522]
_cell_angle_alpha [87.2933]
_cell_angle_beta [88.9408]
_cell_angle_gamma [83.9047]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KBa2HgF8]
_chemical_formula_sum '[K1 Ba2 Hg1 F8]'
_cell_volume [234.3318]
_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  0.0000  0.0000  0.5000  1.0
  Ba  Ba1  2  0.4952  0.4895  0.2523  1.0
  Hg  Hg2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.0303  0.2637  0.2229  1.0
  F  F4  2  0.0556  0.2174  0.8002  1.0
  F  F5  2  0.4186  0.7809  0.9954  1.0
  F  F6  2  0.4835  0.2628  0.5131  1.0
]