data_[K24Fe40F96]
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 [Ia-3d]
_cell_length_a [13.7896]
_cell_length_b [13.7896]
_cell_length_c [13.7896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [K3Fe5F12]
_chemical_formula_sum '[K24 Fe40 F96]'
_cell_volume [2622.1147]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.1250  1
  Fe  Fe1  24  0.0000  0.2500  0.3750  1
  Fe  Fe2  16  0.0000  0.0000  0.0000  1
  F  F3  96  0.0372  0.5475  0.3575  1
]