data_[Li2V2F12]
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 [5.0443]
_cell_length_b [8.6372]
_cell_length_c [5.1667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li2 V2 F12]'
_cell_volume [211.0378]
_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  0.1045  0.1784  0.0430  1.0
  V  V1  2  0.2437  0.4965  0.5080  1.0
  F  F2  2  0.1202  0.9893  0.7172  1.0
  F  F3  2  0.1539  0.6431  0.7154  1.0
  F  F4  2  0.1958  0.3497  0.7361  1.0
  F  F5  2  0.2802  0.6443  0.2685  1.0
  F  F6  2  0.3247  0.3451  0.3013  1.0
  F  F7  2  0.3825  0.0211  0.2882  1.0
]