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 [P-1]
_cell_length_a [5.2922]
_cell_length_b [5.4995]
_cell_length_c [9.3305]
_cell_angle_alpha [88.8173]
_cell_angle_beta [89.9257]
_cell_angle_gamma [88.9087]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [271.4507]
_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  0.4317  0.2295  0.7495  1.0
  V  V1  1  0.0000  0.0000  0.0000  1.0
  V  V2  1  0.0000  0.5000  0.5000  1.0
  O  O3  2  0.1983  0.3014  0.6278  1.0
  O  O4  2  0.2778  0.0523  0.8747  1.0
  F  F5  2  0.0826  0.2607  0.0974  1.0
  F  F6  2  0.0862  0.7612  0.5965  1.0
  F  F7  2  0.2023  0.8068  0.1190  1.0
  F  F8  2  0.2795  0.5389  0.3838  1.0
  F  F9  2  0.3906  0.9922  0.3440  1.0
  F  F10  2  0.4413  0.5070  0.8402  1.0
]