data_[Li1V3O2F6]
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
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0772]
_cell_length_b [6.0772]
_cell_length_c [4.6108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiV3(OF3)2]
_chemical_formula_sum '[Li1 V3 O2 F6]'
_cell_volume [147.4727]
_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
[
  Li  Li0  1  0.0000  0.0000  0.0000  1
  V  V1  3  0.0000  0.5000  0.5000  1
  O  O2  2  0.3333  0.6667  0.6908  1
  F  F3  6  0.1677  0.3355  0.2639  1
]