data_[V4O4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pnc2]
_cell_length_a [4.9663]
_cell_length_b [5.1970]
_cell_length_c [11.8644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [306.2127]
_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
[
  V  V0  2  0.0000  0.0000  0.0850  1.0
  V  V1  2  0.5000  0.0000  0.9347  1.0
  O  O2  4  0.2992  0.1698  0.0438  1.0
  F  F3  4  0.1284  0.7248  0.6798  1.0
  F  F4  4  0.1793  0.7100  0.4518  1.0
  F  F5  4  0.4142  0.2302  0.8310  1.0
]