data_[Cs1Nb4O5F1]
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
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2238]
_cell_length_b [4.2238]
_cell_length_c [8.8529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsNb4O5F]
_chemical_formula_sum '[Cs1 Nb4 O5 F1]'
_cell_volume [157.9368]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Nb  Nb1  2  0.0000  0.5000  0.0000  1.0
  Nb  Nb2  2  0.5000  0.5000  0.2298  1.0
  O  O3  4  0.0000  0.5000  0.2381  1.0
  O  O4  1  0.0000  0.0000  0.0000  1.0
  F  F5  1  0.5000  0.5000  0.5000  1.0
]