data_[Na4V4F12]
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 [Pnma]
_cell_length_a [5.7854]
_cell_length_b [8.0159]
_cell_length_c [5.5746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaVF3]
_chemical_formula_sum '[Na4 V4 F12]'
_cell_volume [258.5237]
_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
[
  Na  Na0  4  0.0567  0.2500  0.4848  1.0
  V  V1  4  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.1963  0.5616  0.6922  1.0
  F  F3  4  0.0514  0.7500  0.1168  1.0
]