data_[K4Ba2Fe2F12]
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
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3189]
_cell_length_b [6.5330]
_cell_length_c [10.9086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2BaFeF6]
_chemical_formula_sum '[K4 Ba2 Fe2 F12]'
_cell_volume [374.4294]
_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  4  0.2323  0.0507  0.2497  1.0
  Ba  Ba1  2  0.5000  0.0000  0.0000  1.0
  Fe  Fe2  2  0.0000  0.0000  0.5000  1.0
  F  F3  4  0.1113  0.2271  0.9348  1.0
  F  F4  4  0.2187  0.6782  0.9524  1.0
  F  F5  4  0.3307  0.0476  0.7225  1.0
]