data_[K2Ba1F6]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0321]
_cell_length_b [7.0889]
_cell_length_c [7.0913]
_cell_angle_alpha [64.1038]
_cell_angle_beta [81.6112]
_cell_angle_gamma [85.2540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2BaF6]
_chemical_formula_sum '[K2 Ba1 F6]'
_cell_volume [180.3445]
_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  2  0.3876  0.3332  0.3529  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1358  0.4089  0.6951  1.0
  F  F3  2  0.4105  0.2864  0.9767  1.0
  F  F4  2  0.4425  0.9826  0.2843  1.0
]