The material described by Li3V2(O2F)2 crystallizes in the monoclinic Pm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(3) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3), one O(5), one F(1), one F(2), and one F(3) atom. In the third Li site, Li(3) is bonded to one O(4), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form distorted LiO3F3 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(4)O3F3 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the fourth Li site, Li(4) is bonded to one O(1), one O(5), one O(7), one F(1), one F(3), and one F(4) atom to form distorted LiO3F3 octahedra that share  a cornercorner with one Li(3)O3F3 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Li(4)O3F3 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to two equivalent O(6), one F(4), and two equivalent F(3) atoms. In the sixth Li site, Li(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent O(5), one F(4), and two equivalent F(3) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O3F3 octahedra, corners with two equivalent Li(4)O3F3 octahedra,  an edgeedge with one Li(3)O3F3 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O3F3 octahedra, corners with two equivalent Li(4)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the fourth V site, V(4) is bonded to one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share edges with two equivalent Li(4)O3F3 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(4), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(1), one V(2), and one V(3) atom to form distorted OLi2V3 square pyramids that share  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(7)Li2V3 square pyramid,  a cornercorner with one F(3)Li5 trigonal bipyramid,  an edgeedge with one O(5)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(2)Li2V3 square pyramid,  an edgeedge with one O(3)Li2V3 square pyramid,  an edgeedge with one O(6)Li2V3 square pyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. In the third O site, O(3) is bonded to two equivalent Li(2), one V(2), and two equivalent V(1) atoms to form OLi2V3 square pyramids that share  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent F(3)Li5 trigonal bipyramids,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3V3 octahedra, edges with two equivalent O(2)Li2V3 square pyramids, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share corners with two equivalent O(5)Li3V3 octahedra,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one F(2)Li5 trigonal bipyramid, corners with two equivalent F(3)Li5 trigonal bipyramids,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(6)Li2V3 square pyramids, edges with four equivalent O(2)Li2V3 square pyramids, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(6), one V(1), one V(3), and one V(4) atom to form distorted OLi3V3 octahedra that share  a cornercorner with one O(4)Li3V3 octahedra,  a cornercorner with one O(7)Li2V3 square pyramid, corners with two equivalent O(6)Li2V3 square pyramids,  a cornercorner with one F(2)Li5 trigonal bipyramid, corners with two equivalent F(3)Li5 trigonal bipyramids,  an edgeedge with one O(5)Li3V3 octahedra,  an edgeedge with one O(2)Li2V3 square pyramid,  an edgeedge with one O(3)Li2V3 square pyramid,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one O(7)Li2V3 square pyramid, and  an edgeedge with one F(3)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(5), one V(1), one V(3), and one V(4) atom to form OLi2V3 square pyramids that share corners with two equivalent O(5)Li3V3 octahedra,  a cornercorner with one O(2)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one F(2)Li5 trigonal bipyramid,  a cornercorner with one F(3)Li5 trigonal bipyramid,  an edgeedge with one O(4)Li3V3 octahedra,  an edgeedge with one O(5)Li3V3 octahedra,  an edgeedge with one O(2)Li2V3 square pyramid,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one O(7)Li2V3 square pyramid, and  an edgeedge with one F(3)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh O site, O(7) is bonded to two equivalent Li(4), one V(4), and two equivalent V(3) atoms to form distorted OLi2V3 square pyramids that share corners with two equivalent O(5)Li3V3 octahedra, corners with two equivalent O(2)Li2V3 square pyramids, corners with two equivalent F(3)Li5 trigonal bipyramids, edges with two equivalent O(5)Li3V3 octahedra, and edges with two equivalent O(6)Li2V3 square pyramids. The corner-sharing octahedral tilt angles are 82°. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(4) and two equivalent V(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. In the second F site, F(2) is bonded to one Li(3), two equivalent Li(1), and two equivalent Li(2) atoms to form FLi5 trigonal bipyramids that share  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(5)Li3V3 octahedra, corners with two equivalent O(6)Li2V3 square pyramids,  an edgeedge with one O(4)Li3V3 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(2)Li2V3 square pyramids, and edges with two equivalent F(3)Li5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-18°. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), and one Li(6) atom to form FLi5 trigonal bipyramids that share  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(5)Li3V3 octahedra,  a cornercorner with one O(2)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(7)Li2V3 square pyramid,  an edgeedge with one O(5)Li3V3 octahedra,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one F(2)Li5 trigonal bipyramid, and  an edgeedge with one F(3)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-29°. In the fourth F site, F(4) is bonded in a see-saw-like geometry to one Li(5), one Li(6), and two equivalent Li(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.952
_cell_length_b   5.140
_cell_length_c   7.375
_cell_angle_alpha   88.493
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.244
_cell_formula_units_Z   3
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  0.166  0.683  0.369  1.0
  Li  Li1  1  0.167  0.311  0.625  1.0
  Li  Li2  1  0.000  0.138  0.361  1.0
  Li  Li3  1  0.834  0.683  0.369  1.0
  Li  Li4  1  0.833  0.311  0.625  1.0
  Li  Li5  1  0.678  0.851  0.645  1.0
  Li  Li6  1  0.500  0.711  0.365  1.0
  Li  Li7  1  0.500  0.317  0.599  1.0
  Li  Li8  1  0.322  0.851  0.645  1.0
  V  V9  1  0.166  0.004  0.002  1.0
  V  V10  1  0.000  0.508  0.991  1.0
  V  V11  1  0.834  0.004  0.002  1.0
  V  V12  1  0.667  0.495  0.003  1.0
  V  V13  1  0.500  0.998  0.009  1.0
  V  V14  1  0.333  0.495  0.003  1.0
  O  O15  1  0.172  0.688  0.862  1.0
  O  O16  1  0.161  0.318  0.137  1.0
  O  O17  1  0.000  0.167  0.854  1.0
  O  O18  1  0.000  0.841  0.149  1.0
  O  O19  1  0.828  0.688  0.862  1.0
  O  O20  1  0.839  0.318  0.137  1.0
  O  O21  1  0.668  0.156  0.855  1.0
  O  O22  1  0.667  0.830  0.148  1.0
  O  O23  1  0.500  0.682  0.866  1.0
  O  O24  1  0.500  0.312  0.136  1.0
  O  O25  1  0.332  0.156  0.855  1.0
  O  O26  1  0.333  0.830  0.148  1.0
  F  F27  1  0.166  0.997  0.498  1.0
  F  F28  1  0.000  0.472  0.482  1.0
  F  F29  1  0.834  0.997  0.498  1.0
  F  F30  1  0.668  0.522  0.513  1.0
  F  F31  1  0.500  0.977  0.532  1.0
  F  F32  1  0.332  0.522  0.513  1.0
[/CIF]
.
The material described by Li3V2(O2F)2 crystallizes in the monoclinic Pm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(3) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3), one O(5), one F(1), one F(2), and one F(3) atom. In the third Li site, Li(3) is bonded to one O(4), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form distorted LiO3F3 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(4)O3F3 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the fourth Li site, Li(4) is bonded to one O(1), one O(5), one O(7), one F(1), one F(3), and one F(4) atom to form distorted LiO3F3 octahedra that share  a cornercorner with one Li(3)O3F3 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Li(4)O3F3 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to two equivalent O(6), one F(4), and two equivalent F(3) atoms. In the sixth Li site, Li(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent O(5), one F(4), and two equivalent F(3) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  an edgeedge with one Li(3)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O3F3 octahedra, corners with two equivalent Li(4)O3F3 octahedra,  an edgeedge with one Li(3)O3F3 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O3F3 octahedra, corners with two equivalent Li(4)O3F3 octahedra,  an edgeedge with one Li(4)O3F3 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the fourth V site, V(4) is bonded to one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share edges with two equivalent Li(4)O3F3 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(4), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(1), one V(2), and one V(3) atom to form distorted OLi2V3 square pyramids that share  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(7)Li2V3 square pyramid,  a cornercorner with one F(3)Li5 trigonal bipyramid,  an edgeedge with one O(5)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(2)Li2V3 square pyramid,  an edgeedge with one O(3)Li2V3 square pyramid,  an edgeedge with one O(6)Li2V3 square pyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. In the third O site, O(3) is bonded to two equivalent Li(2), one V(2), and two equivalent V(1) atoms to form OLi2V3 square pyramids that share  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent F(3)Li5 trigonal bipyramids,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(5)Li3V3 octahedra, edges with two equivalent O(2)Li2V3 square pyramids, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share corners with two equivalent O(5)Li3V3 octahedra,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one F(2)Li5 trigonal bipyramid, corners with two equivalent F(3)Li5 trigonal bipyramids,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(6)Li2V3 square pyramids, edges with four equivalent O(2)Li2V3 square pyramids, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(6), one V(1), one V(3), and one V(4) atom to form distorted OLi3V3 octahedra that share  a cornercorner with one O(4)Li3V3 octahedra,  a cornercorner with one O(7)Li2V3 square pyramid, corners with two equivalent O(6)Li2V3 square pyramids,  a cornercorner with one F(2)Li5 trigonal bipyramid, corners with two equivalent F(3)Li5 trigonal bipyramids,  an edgeedge with one O(5)Li3V3 octahedra,  an edgeedge with one O(2)Li2V3 square pyramid,  an edgeedge with one O(3)Li2V3 square pyramid,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one O(7)Li2V3 square pyramid, and  an edgeedge with one F(3)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(5), one V(1), one V(3), and one V(4) atom to form OLi2V3 square pyramids that share corners with two equivalent O(5)Li3V3 octahedra,  a cornercorner with one O(2)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one F(2)Li5 trigonal bipyramid,  a cornercorner with one F(3)Li5 trigonal bipyramid,  an edgeedge with one O(4)Li3V3 octahedra,  an edgeedge with one O(5)Li3V3 octahedra,  an edgeedge with one O(2)Li2V3 square pyramid,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one O(7)Li2V3 square pyramid, and  an edgeedge with one F(3)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh O site, O(7) is bonded to two equivalent Li(4), one V(4), and two equivalent V(3) atoms to form distorted OLi2V3 square pyramids that share corners with two equivalent O(5)Li3V3 octahedra, corners with two equivalent O(2)Li2V3 square pyramids, corners with two equivalent F(3)Li5 trigonal bipyramids, edges with two equivalent O(5)Li3V3 octahedra, and edges with two equivalent O(6)Li2V3 square pyramids. The corner-sharing octahedral tilt angles are 82°. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(4) and two equivalent V(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. In the second F site, F(2) is bonded to one Li(3), two equivalent Li(1), and two equivalent Li(2) atoms to form FLi5 trigonal bipyramids that share  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(5)Li3V3 octahedra, corners with two equivalent O(6)Li2V3 square pyramids,  an edgeedge with one O(4)Li3V3 octahedra,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(2)Li2V3 square pyramids, and edges with two equivalent F(3)Li5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-18°. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), and one Li(6) atom to form FLi5 trigonal bipyramids that share  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(5)Li3V3 octahedra,  a cornercorner with one O(2)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(7)Li2V3 square pyramid,  an edgeedge with one O(5)Li3V3 octahedra,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one F(2)Li5 trigonal bipyramid, and  an edgeedge with one F(3)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-29°. In the fourth F site, F(4) is bonded in a see-saw-like geometry to one Li(5), one Li(6), and two equivalent Li(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.952
_cell_length_b   5.140
_cell_length_c   7.375
_cell_angle_alpha   88.493
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.244
_cell_formula_units_Z   3
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  0.166  0.683  0.369  1.0
  Li  Li1  1  0.167  0.311  0.625  1.0
  Li  Li2  1  0.000  0.138  0.361  1.0
  Li  Li3  1  0.834  0.683  0.369  1.0
  Li  Li4  1  0.833  0.311  0.625  1.0
  Li  Li5  1  0.678  0.851  0.645  1.0
  Li  Li6  1  0.500  0.711  0.365  1.0
  Li  Li7  1  0.500  0.317  0.599  1.0
  Li  Li8  1  0.322  0.851  0.645  1.0
  V  V9  1  0.166  0.004  0.002  1.0
  V  V10  1  0.000  0.508  0.991  1.0
  V  V11  1  0.834  0.004  0.002  1.0
  V  V12  1  0.667  0.495  0.003  1.0
  V  V13  1  0.500  0.998  0.009  1.0
  V  V14  1  0.333  0.495  0.003  1.0
  O  O15  1  0.172  0.688  0.862  1.0
  O  O16  1  0.161  0.318  0.137  1.0
  O  O17  1  0.000  0.167  0.854  1.0
  O  O18  1  0.000  0.841  0.149  1.0
  O  O19  1  0.828  0.688  0.862  1.0
  O  O20  1  0.839  0.318  0.137  1.0
  O  O21  1  0.668  0.156  0.855  1.0
  O  O22  1  0.667  0.830  0.148  1.0
  O  O23  1  0.500  0.682  0.866  1.0
  O  O24  1  0.500  0.312  0.136  1.0
  O  O25  1  0.332  0.156  0.855  1.0
  O  O26  1  0.333  0.830  0.148  1.0
  F  F27  1  0.166  0.997  0.498  1.0
  F  F28  1  0.000  0.472  0.482  1.0
  F  F29  1  0.834  0.997  0.498  1.0
  F  F30  1  0.668  0.522  0.513  1.0
  F  F31  1  0.500  0.977  0.532  1.0
  F  F32  1  0.332  0.522  0.513  1.0
[/CIF]
.