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 [Pc]
_cell_length_a [6.4191]
_cell_length_b [6.3824]
_cell_length_c [10.7827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [407.6502]
_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  0.4000  0.0233  0.9996  1.0
  V  V1  2  0.9086  0.4940  0.0021  1.0
  O  O2  2  0.4305  0.0920  0.3759  1.0
  O  O3  2  0.7477  0.3807  0.5593  1.0
  F  F4  2  0.1593  0.4398  0.1406  1.0
  F  F5  2  0.2367  0.1372  0.5612  1.0
  F  F6  2  0.2557  0.2603  0.9367  1.0
  F  F7  2  0.6628  0.0668  0.1301  1.0
  F  F8  2  0.7709  0.2566  0.9353  1.0
  F  F9  2  0.9245  0.3634  0.3664  1.0
]