data_[Na2V2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  V  1.6300  1.3500  0.7775
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5490]
_cell_length_b [8.2771]
_cell_length_c [5.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaVF6]
_chemical_formula_sum '[Na2 V2 F12]'
_cell_volume [226.7612]
_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
[
  Na  Na0  2  0.0000  0.0000  0.0000  1.0
  V  V1  2  0.0000  0.5000  0.5000  1.0
  F  F2  8  0.1609  0.3477  0.7260  1.0
  F  F3  4  0.2476  0.5000  0.3111  1.0
]