data_V2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.28
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   92.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2(OF)3
_chemical_formula_sum   'V4 O6 F6'
_cell_volume   210.84
_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  1  0.67  0.78  0.39  1.0
  V  V1  1  0.44  0.78  0.98  1.0
  V  V2  1  0.01  0.09  0.65  1.0
  V  V3  1  0.1  0.09  0.71  1.0
  O  O4  1  0.34  0.05  0.81  1.0
  O  O5  1  0.77  0.05  0.56  1.0
  O  O6  1  0.56  0.18  0.68  1.0
  O  O7  1  0.48  0.12  0.14  1.0
  O  O8  1  0.64  0.12  0.23  1.0
  O  O9  1  0.0  0.94  0.0  1.0
  F  F10  1  0.85  0.38  0.68  1.0
  F  F11  1  0.05  0.5  0.54  1.0
  F  F12  1  0.07  0.5  0.83  1.0
  F  F13  1  0.71  0.97  0.0  1.0
  F  F14  1  0.95  0.71  0.22  1.0
  F  F15  1  0.17  0.71  0.15  1.0

data_V2(OF)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   5.42
_cell_length_c   7.37
_cell_angle_alpha   92.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2(OF)3
_chemical_formula_sum   'V4 O6 F6'
_cell_volume   210.84
_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  1  0.22  0.33  0.61  1.0
  V  V1  1  0.22  0.56  0.02  1.0
  V  V2  1  0.91  0.9  0.29  1.0
  V  V3  1  0.91  0.99  0.35  1.0
  O  O4  1  0.06  0.0  -0.0  1.0
  O  O5  1  0.82  0.44  0.32  1.0
  O  O6  1  0.88  0.36  0.77  1.0
  O  O7  1  0.88  0.52  0.86  1.0
  O  O8  1  0.95  0.23  0.44  1.0
  O  O9  1  0.95  0.66  0.19  1.0
  F  F10  1  0.03  0.29  -0.0  1.0
  F  F11  1  0.29  0.05  0.78  1.0
  F  F12  1  0.29  0.83  0.85  1.0
  F  F13  1  0.5  0.93  0.17  1.0
  F  F14  1  0.5  0.95  0.46  1.0
  F  F15  1  0.62  0.15  0.32  1.0

V V V V O O O O O O F F F F F F
V V V V O O O O O O F F F F F F 0 8 o + o 0 14 o o o 0 5 o + o 1 15 o o + 1 4 o + o 1 7 o + + 1 13 o o + 2 3 o o o 2 5 - o o 2 10 - o o 3 4 o o o 4 6 o o o 5 6 o o o 5 10 o o o 6 10 o o o 7 8 o o o 7 13 o - o 8 13 o - o 9 13 - o o 9 15 o o o 10 11 + o o 10 12 + o o 14 15 + o o 
V2(OF)3 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), one F(2), and one F(5) atom. The V(1)-O(2) bond length is 1.97 Å. The V(1)-O(5) bond length is 2.11 Å. The V(1)-F(2) bond length is 2.72 Å. The V(1)-F(5) bond length is 2.00 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one F(3), one F(4), and one F(6) atom. The V(2)-O(1) bond length is 1.97 Å. The V(2)-O(4) bond length is 2.11 Å. The V(2)-F(3) bond length is 2.72 Å. The V(2)-F(4) bond length is 1.75 Å. The V(2)-F(6) bond length is 2.00 Å. In the third V site, V(3) is bonded in a 3-coordinate geometry to one V(4), one O(2), one F(1), and one F(2) atom. The V(3)-V(4) bond length is 0.67 Å. The V(3)-O(2) bond length is 1.44 Å. The V(3)-F(1) bond length is 1.81 Å. The V(3)-F(2) bond length is 2.36 Å. In the fourth V site, V(4) is bonded in a 1-coordinate geometry to one V(3), one O(1), one O(6), and one F(3) atom. The V(4)-O(1) bond length is 1.44 Å. The V(4)-O(6) bond length is 2.34 Å. The V(4)-F(3) bond length is 2.36 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one V(2), one V(4), and one O(3) atom. The O(1)-O(3) bond length is 1.67 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(1), one V(3), and one O(3) atom. The O(2)-O(3) bond length is 1.67 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one F(1) atom. The O(3)-F(1) bond length is 1.90 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one O(5), and one F(4) atom. The O(4)-O(5) bond length is 1.09 Å. The O(4)-F(4) bond length is 1.81 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one O(4), and one F(4) atom. The O(5)-F(4) bond length is 1.92 Å. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(4), one F(4), and one F(6) atom. The O(6)-F(4) bond length is 1.59 Å. The O(6)-F(6) bond length is 1.83 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one V(3), one O(3), one F(2), and one F(3) atom. The F(1)-F(2) bond length is 1.68 Å. The F(1)-F(3) bond length is 1.69 Å. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), and one F(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one V(2), one V(4), and one F(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one V(2), one O(4), one O(5), and one O(6) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one V(1) and one F(6) atom. The F(5)-F(6) bond length is 1.33 Å. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one V(2), one O(6), and one F(5) atom.