data_[Cs2Nb2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nb  1.6000  1.4500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.2244]
_cell_length_b [5.2244]
_cell_length_c [9.6865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [CsNbF6]
_chemical_formula_sum '[Cs2 Nb2 F12]'
_cell_volume [264.3929]
_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
[
  Cs  Cs0  2  0.0000  0.0000  0.0000  1
  Nb  Nb1  2  0.5000  0.5000  0.2500  1
  F  F2  8  0.3128  0.3322  0.1075  1
  F  F3  4  0.2373  0.2373  0.7500  1
]