data_[Li20Nb12O4F72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [I4cm]
_cell_length_a [12.9308]
_cell_length_b [12.9308]
_cell_length_c [8.2525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Li5Nb3OF18]
_chemical_formula_sum '[Li20 Nb12 O4 F72]'
_cell_volume [1379.8716]
_cell_formula_units_Z [4]
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
[
  Li  Li0  16  0.0833  0.2399  0.9914  1
  Li  Li1  4  0.0000  0.5000  0.3696  1
  Nb  Nb2  8  0.1679  0.3321  0.4806  1
  Nb  Nb3  4  0.0000  0.0000  0.2454  1
  O  O4  4  0.0000  0.0000  0.0282  1
  F  F5  16  0.0118  0.3498  0.4407  1
  F  F6  16  0.0233  0.1483  0.2833  1
  F  F7  16  0.1201  0.1999  0.5625  1
  F  F8  8  0.1190  0.3810  0.6881  1
  F  F9  8  0.1629  0.3371  0.2436  1
  F  F10  8  0.2220  0.2780  0.9177  1
]