The material described by Li3V2(O2F)2 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted edge-sharing LiF6 octahedra. In the second Li site, Li(2) is bonded to one O(12), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent V(4)O6 octahedra, corners with three equivalent V(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to two equivalent O(1), one F(3), and two equivalent F(6) atoms. In the fourth Li site, Li(4) is bonded in a trigonal non-coplanar geometry to one O(7), one F(1), and two equivalent F(4) atoms. In the fifth Li site, Li(5) is bonded to one O(4), one O(5), two equivalent O(12), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(5)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the sixth Li site, Li(6) is bonded in a trigonal non-coplanar geometry to one F(3), one F(5), and one F(6) atom. In the seventh Li site, Li(7) is bonded to one F(1), one F(5), two equivalent F(4), and two equivalent F(6) atoms to form edge-sharing LiF6 octahedra. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one O(7), one F(1), one F(2), and one F(4) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(5), two equivalent O(12), and two equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second V site, V(2) is bonded to one O(7), one O(9), two equivalent O(12), and two equivalent O(2) atoms to form VO6 octahedra that share  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(8) atoms to form VO6 octahedra that share  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with four equivalent V(6)O6 octahedra. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(2), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the fifth V site, V(5) is bonded to one O(11), one O(4), two equivalent O(1), and two equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixth V site, V(6) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one V(3), one V(5), and one V(6) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one V(3), and two equivalent V(6) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(12)Li2V3 square pyramids, corners with two equivalent O(8)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids,  an edgeedge with one O(5)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(8)Li2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(5), two equivalent Li(2), one V(5), and two equivalent V(6) atoms to form OLi3V3 octahedra that share corners with three equivalent O(5)Li3V3 octahedra,  an edgeedge with one O(9)Li2V3 square pyramid, edges with two equivalent O(12)Li2V3 square pyramids, edges with two equivalent O(3)Li2V3 square pyramids, and edges with four equivalent O(8)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 1-3°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), one V(1), and two equivalent V(4) atoms to form OLi3V3 octahedra that share corners with three equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(8)Li2V3 square pyramids, edges with two equivalent O(9)Li2V3 square pyramids, and edges with four equivalent O(12)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 1-3°. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(6) atoms. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(4), two equivalent Li(8), one V(2), and two equivalent V(4) atoms. In the eighth O site, O(8) is bonded to one Li(2), one Li(5), one V(3), one V(5), and one V(6) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(9)Li2V3 square pyramid, corners with three equivalent O(12)Li2V3 square pyramids,  an edgeedge with one O(5)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid, and  an edgeedge with one O(8)Li2V3 square pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(2), one V(2), and two equivalent V(4) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(12)Li2V3 square pyramids, corners with two equivalent O(3)Li2V3 square pyramids, corners with two equivalent O(8)Li2V3 square pyramids,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3V3 octahedra, and edges with two equivalent O(12)Li2V3 square pyramids. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(4) atoms. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(5) and two equivalent V(6) atoms. In the twelfth O site, O(12) is bonded to one Li(2), one Li(5), one V(1), one V(2), and one V(4) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(12)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(9)Li2V3 square pyramid, corners with three equivalent O(8)Li2V3 square pyramids,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3V3 octahedra,  an edgeedge with one O(12)Li2V3 square pyramid, and  an edgeedge with one O(9)Li2V3 square pyramid. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one Li(4), one Li(7), two equivalent Li(1), and two equivalent Li(8) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Li(8) atoms. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), and two equivalent Li(6) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Li(7), and one Li(8) atom. In the fifth F site, F(5) is bonded in a square pyramidal geometry to one Li(7), two equivalent Li(1), and two equivalent Li(6) atoms. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Li(7) atom. is represented by the CIF file [CIF]
data_Li3V2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.978
_cell_length_c   14.941
_cell_angle_alpha   89.907
_cell_angle_beta   89.907
_cell_angle_gamma   60.217
_symmetry_Int_Tables_number   1
_cell_volume   463.442
_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
  Li  Li0  1  0.137  0.711  0.166  1.0
  Li  Li1  1  0.148  0.669  0.667  1.0
  Li  Li2  1  0.499  0.499  0.027  1.0
  Li  Li3  1  0.711  0.137  0.166  1.0
  Li  Li4  1  0.669  0.148  0.667  1.0
  Li  Li5  1  0.331  0.331  0.292  1.0
  Li  Li6  1  0.164  0.164  0.663  1.0
  Li  Li7  1  0.474  0.997  0.046  1.0
  Li  Li8  1  0.673  0.673  0.175  1.0
  Li  Li9  1  0.997  0.474  0.046  1.0
  Li  Li10  1  0.329  0.861  0.297  1.0
  Li  Li11  1  0.861  0.329  0.297  1.0
  V  V12  1  0.503  0.503  0.508  1.0
  V  V13  1  0.997  0.997  0.493  1.0
  V  V14  1  0.333  0.333  0.835  1.0
  V  V15  1  0.496  0.002  0.499  1.0
  V  V16  1  0.831  0.831  0.836  1.0
  V  V17  1  0.002  0.496  0.499  1.0
  V  V18  1  0.334  0.832  0.827  1.0
  V  V19  1  0.832  0.334  0.827  1.0
  O  O20  1  0.167  0.667  0.897  1.0
  O  O21  1  0.171  0.667  0.437  1.0
  O  O22  1  0.490  0.490  0.759  1.0
  O  O23  1  0.667  0.171  0.437  1.0
  O  O24  1  0.667  0.167  0.897  1.0
  O  O25  1  0.992  0.992  0.755  1.0
  O  O26  1  0.328  0.328  0.577  1.0
  O  O27  1  0.174  0.174  0.896  1.0
  O  O28  1  0.163  0.163  0.426  1.0
  O  O29  1  0.502  0.010  0.760  1.0
  O  O30  1  0.840  0.840  0.572  1.0
  O  O31  1  0.670  0.670  0.438  1.0
  O  O32  1  0.676  0.676  0.898  1.0
  O  O33  1  0.010  0.502  0.760  1.0
  O  O34  1  0.314  0.851  0.572  1.0
  O  O35  1  0.851  0.314  0.572  1.0
  F  F36  1  0.508  0.508  0.257  1.0
  F  F37  1  0.001  0.001  0.251  1.0
  F  F38  1  0.336  0.336  0.072  1.0
  F  F39  1  0.510  0.005  0.246  1.0
  F  F40  1  0.820  0.820  0.090  1.0
  F  F41  1  0.005  0.510  0.246  1.0
  F  F42  1  0.351  0.800  0.091  1.0
  F  F43  1  0.800  0.351  0.091  1.0
[/CIF]
.
The material described by Li3V2(O2F)2 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted edge-sharing LiF6 octahedra. In the second Li site, Li(2) is bonded to one O(12), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent V(4)O6 octahedra, corners with three equivalent V(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to two equivalent O(1), one F(3), and two equivalent F(6) atoms. In the fourth Li site, Li(4) is bonded in a trigonal non-coplanar geometry to one O(7), one F(1), and two equivalent F(4) atoms. In the fifth Li site, Li(5) is bonded to one O(4), one O(5), two equivalent O(12), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(5)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the sixth Li site, Li(6) is bonded in a trigonal non-coplanar geometry to one F(3), one F(5), and one F(6) atom. In the seventh Li site, Li(7) is bonded to one F(1), one F(5), two equivalent F(4), and two equivalent F(6) atoms to form edge-sharing LiF6 octahedra. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one O(7), one F(1), one F(2), and one F(4) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(5), two equivalent O(12), and two equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second V site, V(2) is bonded to one O(7), one O(9), two equivalent O(12), and two equivalent O(2) atoms to form VO6 octahedra that share  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(8) atoms to form VO6 octahedra that share  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with four equivalent V(6)O6 octahedra. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(2), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the fifth V site, V(5) is bonded to one O(11), one O(4), two equivalent O(1), and two equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixth V site, V(6) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one V(3), one V(5), and one V(6) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one V(3), and two equivalent V(6) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(12)Li2V3 square pyramids, corners with two equivalent O(8)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids,  an edgeedge with one O(5)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(8)Li2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(5), two equivalent Li(2), one V(5), and two equivalent V(6) atoms to form OLi3V3 octahedra that share corners with three equivalent O(5)Li3V3 octahedra,  an edgeedge with one O(9)Li2V3 square pyramid, edges with two equivalent O(12)Li2V3 square pyramids, edges with two equivalent O(3)Li2V3 square pyramids, and edges with four equivalent O(8)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 1-3°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), one V(1), and two equivalent V(4) atoms to form OLi3V3 octahedra that share corners with three equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(8)Li2V3 square pyramids, edges with two equivalent O(9)Li2V3 square pyramids, and edges with four equivalent O(12)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 1-3°. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(6) atoms. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(4), two equivalent Li(8), one V(2), and two equivalent V(4) atoms. In the eighth O site, O(8) is bonded to one Li(2), one Li(5), one V(3), one V(5), and one V(6) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(9)Li2V3 square pyramid, corners with three equivalent O(12)Li2V3 square pyramids,  an edgeedge with one O(5)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid, and  an edgeedge with one O(8)Li2V3 square pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(2), one V(2), and two equivalent V(4) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(12)Li2V3 square pyramids, corners with two equivalent O(3)Li2V3 square pyramids, corners with two equivalent O(8)Li2V3 square pyramids,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3V3 octahedra, and edges with two equivalent O(12)Li2V3 square pyramids. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(4) atoms. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(5) and two equivalent V(6) atoms. In the twelfth O site, O(12) is bonded to one Li(2), one Li(5), one V(1), one V(2), and one V(4) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(12)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(9)Li2V3 square pyramid, corners with three equivalent O(8)Li2V3 square pyramids,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3V3 octahedra,  an edgeedge with one O(12)Li2V3 square pyramid, and  an edgeedge with one O(9)Li2V3 square pyramid. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one Li(4), one Li(7), two equivalent Li(1), and two equivalent Li(8) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Li(8) atoms. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), and two equivalent Li(6) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Li(7), and one Li(8) atom. In the fifth F site, F(5) is bonded in a square pyramidal geometry to one Li(7), two equivalent Li(1), and two equivalent Li(6) atoms. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Li(7) atom. is represented by the CIF file [CIF]
data_Li3V2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.978
_cell_length_c   14.941
_cell_angle_alpha   89.907
_cell_angle_beta   89.907
_cell_angle_gamma   60.217
_symmetry_Int_Tables_number   1
_cell_volume   463.442
_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
  Li  Li0  1  0.137  0.711  0.166  1.0
  Li  Li1  1  0.148  0.669  0.667  1.0
  Li  Li2  1  0.499  0.499  0.027  1.0
  Li  Li3  1  0.711  0.137  0.166  1.0
  Li  Li4  1  0.669  0.148  0.667  1.0
  Li  Li5  1  0.331  0.331  0.292  1.0
  Li  Li6  1  0.164  0.164  0.663  1.0
  Li  Li7  1  0.474  0.997  0.046  1.0
  Li  Li8  1  0.673  0.673  0.175  1.0
  Li  Li9  1  0.997  0.474  0.046  1.0
  Li  Li10  1  0.329  0.861  0.297  1.0
  Li  Li11  1  0.861  0.329  0.297  1.0
  V  V12  1  0.503  0.503  0.508  1.0
  V  V13  1  0.997  0.997  0.493  1.0
  V  V14  1  0.333  0.333  0.835  1.0
  V  V15  1  0.496  0.002  0.499  1.0
  V  V16  1  0.831  0.831  0.836  1.0
  V  V17  1  0.002  0.496  0.499  1.0
  V  V18  1  0.334  0.832  0.827  1.0
  V  V19  1  0.832  0.334  0.827  1.0
  O  O20  1  0.167  0.667  0.897  1.0
  O  O21  1  0.171  0.667  0.437  1.0
  O  O22  1  0.490  0.490  0.759  1.0
  O  O23  1  0.667  0.171  0.437  1.0
  O  O24  1  0.667  0.167  0.897  1.0
  O  O25  1  0.992  0.992  0.755  1.0
  O  O26  1  0.328  0.328  0.577  1.0
  O  O27  1  0.174  0.174  0.896  1.0
  O  O28  1  0.163  0.163  0.426  1.0
  O  O29  1  0.502  0.010  0.760  1.0
  O  O30  1  0.840  0.840  0.572  1.0
  O  O31  1  0.670  0.670  0.438  1.0
  O  O32  1  0.676  0.676  0.898  1.0
  O  O33  1  0.010  0.502  0.760  1.0
  O  O34  1  0.314  0.851  0.572  1.0
  O  O35  1  0.851  0.314  0.572  1.0
  F  F36  1  0.508  0.508  0.257  1.0
  F  F37  1  0.001  0.001  0.251  1.0
  F  F38  1  0.336  0.336  0.072  1.0
  F  F39  1  0.510  0.005  0.246  1.0
  F  F40  1  0.820  0.820  0.090  1.0
  F  F41  1  0.005  0.510  0.246  1.0
  F  F42  1  0.351  0.800  0.091  1.0
  F  F43  1  0.800  0.351  0.091  1.0
[/CIF]
.