data_[Li6V2F12]
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 [P2_1]
_cell_length_a [5.1682]
_cell_length_b [8.6693]
_cell_length_c [5.3240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li6 V2 F12]'
_cell_volume [222.8910]
_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
[
  Li  Li0  2  0.0970  0.1622  0.1058  1.0
  Li  Li1  2  0.2016  0.8396  0.4530  1.0
  Li  Li2  2  0.4188  0.8370  0.9890  1.0
  V  V3  2  0.2524  0.5013  0.4821  1.0
  F  F4  2  0.1424  0.9742  0.7321  1.0
  F  F5  2  0.1763  0.6659  0.7038  1.0
  F  F6  2  0.2055  0.3511  0.7372  1.0
  F  F7  2  0.2506  0.6709  0.2274  1.0
  F  F8  2  0.3471  0.9977  0.2761  1.0
  F  F9  2  0.3564  0.3379  0.2791  1.0
]