data_[Cs12K3Li3Fe6F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4542]
_cell_length_b [6.4542]
_cell_length_c [31.4713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs4KLiFe2F12]
_chemical_formula_sum '[Cs12 K3 Li3 Fe6 F36]'
_cell_volume [1135.3596]
_cell_formula_units_Z [3]
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
[
  Cs  Cs0  6  0.0000  0.0000  0.1334  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2845  1.0
  K  K2  3  0.0000  0.0000  0.0000  1.0
  Li  Li3  3  -0.0000  -0.0000  0.5000  1.0
  Fe  Fe4  6  0.0000  0.0000  0.4158  1.0
  F  F5  18  0.0432  0.5216  0.2850  1.0
  F  F6  18  0.0575  0.5288  0.1227  1.0
]