data_[V2Cl6F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [19.3956]
_cell_length_b [6.1172]
_cell_length_c [5.8791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [VCl3F]
_chemical_formula_sum '[V2 Cl6 F2]'
_cell_volume [697.5337]
_cell_formula_units_Z [2]
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  0.5000  0.2847  0.9986  1
  Cl  Cl1  4  0.3867  0.2835  0.9605  1
  Cl  Cl2  2  0.5000  0.0951  0.3438  1
  F  F3  2  0.5000  0.4574  0.6927  1
]