data_[Li12V4F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  V  1.6300  1.3500  0.7775
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6825]
_cell_length_b [5.4256]
_cell_length_c [10.0936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li12 V4 F24]'
_cell_volume [526.3434]
_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  4  0.1056  0.2156  0.0508  1.0
  Li  Li1  4  0.3146  0.3194  0.6784  1.0
  Li  Li2  4  0.4093  0.1245  0.9475  1.0
  V  V3  4  0.1604  0.2021  0.3509  1.0
  F  F4  4  0.0103  0.1858  0.2030  1.0
  F  F5  4  0.0175  0.0610  0.4540  1.0
  F  F6  4  0.0891  0.4859  0.9301  1.0
  F  F7  4  0.2534  0.1142  0.8064  1.0
  F  F8  4  0.2543  0.3600  0.2108  1.0
  F  F9  4  0.2931  0.1420  0.5137  1.0
]