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 [P1]
_cell_length_a [5.4628]
_cell_length_b [5.5276]
_cell_length_c [10.8926]
_cell_angle_alpha [91.7571]
_cell_angle_beta [91.6776]
_cell_angle_gamma [118.3433]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [288.9905]
_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  1  0.4604  0.4756  0.7778  1.0
  V  V1  1  0.5237  0.5438  0.2725  1.0
  V  V2  1  0.9573  0.9408  0.0262  1.0
  V  V3  1  0.9764  0.9570  0.5210  1.0
  O  O4  1  0.2594  0.3317  0.8877  1.0
  O  O5  1  0.7477  0.8176  0.3589  1.0
  O  O6  1  0.7515  0.6837  0.1089  1.0
  O  O7  1  0.7742  0.6956  0.5952  1.0
  F  F8  1  0.1718  0.8302  0.9503  1.0
  F  F9  1  0.2182  0.8721  0.4521  1.0
  F  F10  1  0.2278  0.1501  0.1405  1.0
  F  F11  1  0.2544  0.1755  0.6480  1.0
  F  F12  1  0.2765  0.3594  0.3832  1.0
  F  F13  1  0.3049  0.6498  0.1946  1.0
  F  F14  1  0.3238  0.6683  0.7019  1.0
  F  F15  1  0.6810  0.3292  0.2738  1.0
  F  F16  1  0.7081  0.3544  0.7825  1.0
  F  F17  1  0.7297  0.8084  0.8628  1.0
  F  F18  1  0.8111  0.1652  0.0297  1.0
  F  F19  1  0.8421  0.1915  0.5324  1.0
]