data_[K5Fe10F30]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [12.8331]
_cell_length_b [12.8331]
_cell_length_c [4.0296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [KFe2F6]
_chemical_formula_sum '[K5 Fe10 F30]'
_cell_volume [663.6239]
_cell_formula_units_Z [5]
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  0.1897  0.6551  0.0000  1
  K  K1  1  0.5000  0.5000  0.0000  1
  Fe  Fe2  4  0.0715  0.2050  0.5000  1
  Fe  Fe3  4  0.2841  0.4227  0.5000  1
  Fe  Fe4  2  0.0000  0.5000  0.5000  1
  F  F5  4  0.0032  0.6652  0.5000  1
  F  F6  4  0.0670  0.8622  0.5000  1
  F  F7  4  0.0738  0.2030  0.0000  1
  F  F8  4  0.1546  0.5123  0.5000  1
  F  F9  4  0.2095  0.2680  0.5000  1
  F  F10  4  0.2892  0.4172  0.0000  1
  F  F11  4  0.3559  0.5733  0.5000  1
  F  F12  2  0.0000  0.5000  0.0000  1
]