The structure described by Li6FeO5F crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), one O(9), and one F(2) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(5)O3F trigonal pyramids,  an edgeedge with one Li(6)O3F trigonal pyramid,  an edgeedge with one Li(9)O3F trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(9)O3F trigonal pyramids,  an edgeedge with one Li(1)O3F tetrahedra, and  an edgeedge with one Li(5)O3F trigonal pyramid. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(7), and one F(1) atom to form LiO3F trigonal pyramids that share corners with three equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(10)O4 trigonal pyramids,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra, and  an edgeedge with one Li(12)O3F trigonal pyramid. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(5), one O(6), and one F(2) atom. In the fifth Li site, Li(5) is bonded to one O(10), one O(2), one O(5), and one F(2) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra,  a cornercorner with one Li(6)O3F trigonal pyramid,  an edgeedge with one Li(6)O3F trigonal pyramid,  an edgeedge with one Li(9)O3F trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(2), one O(5), one O(7), and one F(2) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(1)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra,  a cornercorner with one Li(3)O3F trigonal pyramid,  a cornercorner with one Li(5)O3F trigonal pyramid,  a cornercorner with one Li(9)O3F trigonal pyramid,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(5)O3F trigonal pyramid. In the seventh Li site, Li(7) is bonded to one O(1), one O(3), one O(8), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with three equivalent Li(8)O3F tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid, corners with three equivalent Li(12)O3F trigonal pyramids,  an edgeedge with one Li(11)O3F trigonal pyramid,  an edgeedge with one Li(3)O3F trigonal pyramid, and  an edgeedge with one Li(10)O4 trigonal pyramid. In the eighth Li site, Li(8) is bonded to one O(1), one O(7), one O(8), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(12)O3F trigonal pyramids,  an edgeedge with one Li(11)O3F trigonal pyramid,  an edgeedge with one Li(3)O3F trigonal pyramid, and  an edgeedge with one Li(10)O4 trigonal pyramid. In the ninth Li site, Li(9) is bonded to one O(10), one O(6), one O(9), and one F(2) atom to form LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O3F tetrahedra, and  an edgeedge with one Li(5)O3F trigonal pyramid. In the tenth Li site, Li(10) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form LiO4 trigonal pyramids that share corners with three equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(3)O3F trigonal pyramids,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra, and  an edgeedge with one Li(12)O3F trigonal pyramid. In the eleventh Li site, Li(11) is bonded to one O(1), one O(8), one O(9), and one F(1) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(1)O3F tetrahedra,  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra,  a cornercorner with one Li(12)O3F trigonal pyramid,  a cornercorner with one Li(3)O3F trigonal pyramid,  a cornercorner with one Li(9)O3F trigonal pyramid,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(12)O3F trigonal pyramid. In the twelfth Li site, Li(12) is bonded to one O(1), one O(4), one O(8), and one F(1) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with three equivalent Li(7)O3F tetrahedra, corners with three equivalent Li(8)O3F tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  an edgeedge with one Li(11)O3F trigonal pyramid,  an edgeedge with one Li(3)O3F trigonal pyramid, and  an edgeedge with one Li(10)O4 trigonal pyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O3F tetrahedra,  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra,  a cornercorner with one Li(12)O3F trigonal pyramid,  a cornercorner with one Li(5)O3F trigonal pyramid, corners with three equivalent Li(9)O3F trigonal pyramids, corners with three equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(11)O3F trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O3F tetrahedra,  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra,  a cornercorner with one Li(12)O3F trigonal pyramid,  a cornercorner with one Li(5)O3F trigonal pyramid, corners with three equivalent Li(3)O3F trigonal pyramids, corners with three equivalent Li(10)O4 trigonal pyramids, and  an edgeedge with one Li(6)O3F trigonal pyramid. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(11), one Li(12), one Li(7), one Li(8), and one Fe(1) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe trigonal bipyramid, corners with two equivalent O(8)Li5 trigonal bipyramids, corners with two equivalent F(1)Li5 trigonal bipyramids,  a cornercorner with one O(10)Li3Fe trigonal pyramid,  a cornercorner with one O(3)Li3Fe trigonal pyramid,  a cornercorner with one O(4)Li3Fe trigonal pyramid,  a cornercorner with one O(6)Li3Fe trigonal pyramid,  an edgeedge with one O(9)Li4Fe trigonal bipyramid,  an edgeedge with one O(8)Li5 trigonal bipyramid, and  an edgeedge with one F(1)Li5 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Fe(2) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(9)Li4Fe trigonal bipyramid, corners with two equivalent O(5)Li5 trigonal bipyramids, corners with two equivalent F(2)Li5 trigonal bipyramids,  a cornercorner with one O(10)Li3Fe trigonal pyramid,  a cornercorner with one O(3)Li3Fe trigonal pyramid,  a cornercorner with one O(4)Li3Fe trigonal pyramid,  a cornercorner with one O(6)Li3Fe trigonal pyramid,  an edgeedge with one O(7)Li4Fe trigonal bipyramid,  an edgeedge with one O(5)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(10), one Li(3), one Li(7), and one Fe(2) atom to form distorted OLi3Fe trigonal pyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(2)Li4Fe trigonal bipyramid, corners with three equivalent O(7)Li4Fe trigonal bipyramids, corners with three equivalent O(4)Li3Fe trigonal pyramids,  an edgeedge with one O(8)Li5 trigonal bipyramid, and  an edgeedge with one F(1)Li5 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(10), one Li(12), one Li(3), and one Fe(2) atom to form OLi3Fe trigonal pyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(2)Li4Fe trigonal bipyramid, corners with three equivalent O(7)Li4Fe trigonal bipyramids, corners with three equivalent O(3)Li3Fe trigonal pyramids,  an edgeedge with one O(8)Li5 trigonal bipyramid, and  an edgeedge with one F(1)Li5 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), and one Li(6) atom to form distorted OLi5 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe trigonal bipyramid, corners with two equivalent O(2)Li4Fe trigonal bipyramids, corners with two equivalent F(2)Li5 trigonal bipyramids,  an edgeedge with one O(2)Li4Fe trigonal bipyramid,  an edgeedge with one O(9)Li4Fe trigonal bipyramid,  an edgeedge with one F(2)Li5 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe trigonal pyramid, and  an edgeedge with one O(6)Li3Fe trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Li(9), and one Fe(1) atom to form OLi3Fe trigonal pyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(2)Li4Fe trigonal bipyramid, corners with three equivalent O(9)Li4Fe trigonal bipyramids, corners with three equivalent O(10)Li3Fe trigonal pyramids,  an edgeedge with one O(5)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(10), one Li(3), one Li(6), one Li(8), and one Fe(2) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(5)Li5 trigonal bipyramid,  a cornercorner with one F(2)Li5 trigonal bipyramid, corners with three equivalent O(3)Li3Fe trigonal pyramids, corners with three equivalent O(4)Li3Fe trigonal pyramids,  an edgeedge with one O(2)Li4Fe trigonal bipyramid,  an edgeedge with one O(8)Li5 trigonal bipyramid, and  an edgeedge with one F(1)Li5 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(10), one Li(11), one Li(12), one Li(7), and one Li(8) atom to form distorted OLi5 trigonal bipyramids that share  a cornercorner with one O(9)Li4Fe trigonal bipyramid, corners with two equivalent O(1)Li4Fe trigonal bipyramids, corners with two equivalent F(1)Li5 trigonal bipyramids,  an edgeedge with one O(1)Li4Fe trigonal bipyramid,  an edgeedge with one O(7)Li4Fe trigonal bipyramid,  an edgeedge with one F(1)Li5 trigonal bipyramid,  an edgeedge with one O(3)Li3Fe trigonal pyramid, and  an edgeedge with one O(4)Li3Fe trigonal pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(11), one Li(2), one Li(9), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li4Fe trigonal bipyramid,  a cornercorner with one O(8)Li5 trigonal bipyramid,  a cornercorner with one F(1)Li5 trigonal bipyramid, corners with three equivalent O(10)Li3Fe trigonal pyramids, corners with three equivalent O(6)Li3Fe trigonal pyramids,  an edgeedge with one O(1)Li4Fe trigonal bipyramid,  an edgeedge with one O(5)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(9), and one Fe(1) atom to form OLi3Fe trigonal pyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(2)Li4Fe trigonal bipyramid, corners with three equivalent O(9)Li4Fe trigonal bipyramids, corners with three equivalent O(6)Li3Fe trigonal pyramids,  an edgeedge with one O(5)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(11), one Li(12), one Li(3), one Li(7), and one Li(8) atom to form distorted FLi5 trigonal bipyramids that share  a cornercorner with one O(9)Li4Fe trigonal bipyramid, corners with two equivalent O(1)Li4Fe trigonal bipyramids, corners with two equivalent O(8)Li5 trigonal bipyramids,  an edgeedge with one O(1)Li4Fe trigonal bipyramid,  an edgeedge with one O(7)Li4Fe trigonal bipyramid,  an edgeedge with one O(8)Li5 trigonal bipyramid,  an edgeedge with one O(3)Li3Fe trigonal pyramid, and  an edgeedge with one O(4)Li3Fe trigonal pyramid. In the second F site, F(2) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Li(9) atom to form distorted FLi5 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe trigonal bipyramid, corners with two equivalent O(2)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li5 trigonal bipyramids,  an edgeedge with one O(2)Li4Fe trigonal bipyramid,  an edgeedge with one O(9)Li4Fe trigonal bipyramid,  an edgeedge with one O(5)Li5 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe trigonal pyramid, and  an edgeedge with one O(6)Li3Fe trigonal pyramid. is represented by the CIF file [CIF]
data_Li6FeO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.621
_cell_length_c   10.547
_cell_angle_alpha   91.386
_cell_angle_beta   89.869
_cell_angle_gamma   119.094
_symmetry_Int_Tables_number   1
_cell_volume   286.385
_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
  Li  Li0  1  0.979  0.320  0.238  1.0
  Li  Li1  1  0.657  0.330  0.071  1.0
  Li  Li2  1  0.685  0.325  0.568  1.0
  Li  Li3  1  0.739  0.717  0.236  1.0
  Li  Li4  1  0.337  0.976  0.258  1.0
  Li  Li5  1  0.385  0.381  0.364  1.0
  Li  Li6  1  0.635  0.962  0.748  1.0
  Li  Li7  1  0.337  0.325  0.741  1.0
  Li  Li8  1  0.347  0.666  0.068  1.0
  Li  Li9  1  0.325  0.658  0.575  1.0
  Li  Li10  1  0.994  0.379  0.863  1.0
  Li  Li11  1  0.990  0.723  0.743  1.0
  Fe  Fe12  1  0.009  0.002  0.999  1.0
  Fe  Fe13  1  0.999  0.998  0.499  1.0
  O  O14  1  0.986  0.029  0.829  1.0
  O  O15  1  0.028  0.039  0.329  1.0
  O  O16  1  0.683  0.973  0.555  1.0
  O  O17  1  0.995  0.701  0.562  1.0
  O  O18  1  0.651  0.340  0.266  1.0
  O  O19  1  0.715  0.694  0.049  1.0
  O  O20  1  0.320  0.302  0.544  1.0
  O  O21  1  0.288  0.644  0.765  1.0
  O  O22  1  0.008  0.317  0.044  1.0
  O  O23  1  0.297  0.994  0.073  1.0
  F  F24  1  0.681  0.334  0.766  1.0
  F  F25  1  0.348  0.645  0.267  1.0
[/CIF]
.
The structure described by Li6FeO5F crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), one O(9), and one F(2) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(5)O3F trigonal pyramids,  an edgeedge with one Li(6)O3F trigonal pyramid,  an edgeedge with one Li(9)O3F trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(9)O3F trigonal pyramids,  an edgeedge with one Li(1)O3F tetrahedra, and  an edgeedge with one Li(5)O3F trigonal pyramid. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(7), and one F(1) atom to form LiO3F trigonal pyramids that share corners with three equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(10)O4 trigonal pyramids,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra, and  an edgeedge with one Li(12)O3F trigonal pyramid. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(5), one O(6), and one F(2) atom. In the fifth Li site, Li(5) is bonded to one O(10), one O(2), one O(5), and one F(2) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra,  a cornercorner with one Li(6)O3F trigonal pyramid,  an edgeedge with one Li(6)O3F trigonal pyramid,  an edgeedge with one Li(9)O3F trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(2), one O(5), one O(7), and one F(2) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(1)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra,  a cornercorner with one Li(3)O3F trigonal pyramid,  a cornercorner with one Li(5)O3F trigonal pyramid,  a cornercorner with one Li(9)O3F trigonal pyramid,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(5)O3F trigonal pyramid. In the seventh Li site, Li(7) is bonded to one O(1), one O(3), one O(8), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with three equivalent Li(8)O3F tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid, corners with three equivalent Li(12)O3F trigonal pyramids,  an edgeedge with one Li(11)O3F trigonal pyramid,  an edgeedge with one Li(3)O3F trigonal pyramid, and  an edgeedge with one Li(10)O4 trigonal pyramid. In the eighth Li site, Li(8) is bonded to one O(1), one O(7), one O(8), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(12)O3F trigonal pyramids,  an edgeedge with one Li(11)O3F trigonal pyramid,  an edgeedge with one Li(3)O3F trigonal pyramid, and  an edgeedge with one Li(10)O4 trigonal pyramid. In the ninth Li site, Li(9) is bonded to one O(10), one O(6), one O(9), and one F(2) atom to form LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O3F tetrahedra, and  an edgeedge with one Li(5)O3F trigonal pyramid. In the tenth Li site, Li(10) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form LiO4 trigonal pyramids that share corners with three equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  a cornercorner with one Li(6)O3F trigonal pyramid, corners with three equivalent Li(3)O3F trigonal pyramids,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra, and  an edgeedge with one Li(12)O3F trigonal pyramid. In the eleventh Li site, Li(11) is bonded to one O(1), one O(8), one O(9), and one F(1) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(1)O3F tetrahedra,  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra,  a cornercorner with one Li(12)O3F trigonal pyramid,  a cornercorner with one Li(3)O3F trigonal pyramid,  a cornercorner with one Li(9)O3F trigonal pyramid,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(12)O3F trigonal pyramid. In the twelfth Li site, Li(12) is bonded to one O(1), one O(4), one O(8), and one F(1) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with three equivalent Li(7)O3F tetrahedra, corners with three equivalent Li(8)O3F tetrahedra,  a cornercorner with one Li(11)O3F trigonal pyramid,  an edgeedge with one Li(11)O3F trigonal pyramid,  an edgeedge with one Li(3)O3F trigonal pyramid, and  an edgeedge with one Li(10)O4 trigonal pyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O3F tetrahedra,  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra,  a cornercorner with one Li(12)O3F trigonal pyramid,  a cornercorner with one Li(5)O3F trigonal pyramid, corners with three equivalent Li(9)O3F trigonal pyramids, corners with three equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(11)O3F trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O3F tetrahedra,  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra,  a cornercorner with one Li(12)O3F trigonal pyramid,  a cornercorner with one Li(5)O3F trigonal pyramid, corners with three equivalent Li(3)O3F trigonal pyramids, corners with three equivalent Li(10)O4 trigonal pyramids, and  an edgeedge with one Li(6)O3F trigonal pyramid. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(11), one Li(12), one Li(7), one Li(8), and one Fe(1) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe trigonal bipyramid, corners with two equivalent O(8)Li5 trigonal bipyramids, corners with two equivalent F(1)Li5 trigonal bipyramids,  a cornercorner with one O(10)Li3Fe trigonal pyramid,  a cornercorner with one O(3)Li3Fe trigonal pyramid,  a cornercorner with one O(4)Li3Fe trigonal pyramid,  a cornercorner with one O(6)Li3Fe trigonal pyramid,  an edgeedge with one O(9)Li4Fe trigonal bipyramid,  an edgeedge with one O(8)Li5 trigonal bipyramid, and  an edgeedge with one F(1)Li5 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Fe(2) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(9)Li4Fe trigonal bipyramid, corners with two equivalent O(5)Li5 trigonal bipyramids, corners with two equivalent F(2)Li5 trigonal bipyramids,  a cornercorner with one O(10)Li3Fe trigonal pyramid,  a cornercorner with one O(3)Li3Fe trigonal pyramid,  a cornercorner with one O(4)Li3Fe trigonal pyramid,  a cornercorner with one O(6)Li3Fe trigonal pyramid,  an edgeedge with one O(7)Li4Fe trigonal bipyramid,  an edgeedge with one O(5)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(10), one Li(3), one Li(7), and one Fe(2) atom to form distorted OLi3Fe trigonal pyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(2)Li4Fe trigonal bipyramid, corners with three equivalent O(7)Li4Fe trigonal bipyramids, corners with three equivalent O(4)Li3Fe trigonal pyramids,  an edgeedge with one O(8)Li5 trigonal bipyramid, and  an edgeedge with one F(1)Li5 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(10), one Li(12), one Li(3), and one Fe(2) atom to form OLi3Fe trigonal pyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(2)Li4Fe trigonal bipyramid, corners with three equivalent O(7)Li4Fe trigonal bipyramids, corners with three equivalent O(3)Li3Fe trigonal pyramids,  an edgeedge with one O(8)Li5 trigonal bipyramid, and  an edgeedge with one F(1)Li5 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), and one Li(6) atom to form distorted OLi5 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe trigonal bipyramid, corners with two equivalent O(2)Li4Fe trigonal bipyramids, corners with two equivalent F(2)Li5 trigonal bipyramids,  an edgeedge with one O(2)Li4Fe trigonal bipyramid,  an edgeedge with one O(9)Li4Fe trigonal bipyramid,  an edgeedge with one F(2)Li5 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe trigonal pyramid, and  an edgeedge with one O(6)Li3Fe trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Li(9), and one Fe(1) atom to form OLi3Fe trigonal pyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(2)Li4Fe trigonal bipyramid, corners with three equivalent O(9)Li4Fe trigonal bipyramids, corners with three equivalent O(10)Li3Fe trigonal pyramids,  an edgeedge with one O(5)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(10), one Li(3), one Li(6), one Li(8), and one Fe(2) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(5)Li5 trigonal bipyramid,  a cornercorner with one F(2)Li5 trigonal bipyramid, corners with three equivalent O(3)Li3Fe trigonal pyramids, corners with three equivalent O(4)Li3Fe trigonal pyramids,  an edgeedge with one O(2)Li4Fe trigonal bipyramid,  an edgeedge with one O(8)Li5 trigonal bipyramid, and  an edgeedge with one F(1)Li5 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(10), one Li(11), one Li(12), one Li(7), and one Li(8) atom to form distorted OLi5 trigonal bipyramids that share  a cornercorner with one O(9)Li4Fe trigonal bipyramid, corners with two equivalent O(1)Li4Fe trigonal bipyramids, corners with two equivalent F(1)Li5 trigonal bipyramids,  an edgeedge with one O(1)Li4Fe trigonal bipyramid,  an edgeedge with one O(7)Li4Fe trigonal bipyramid,  an edgeedge with one F(1)Li5 trigonal bipyramid,  an edgeedge with one O(3)Li3Fe trigonal pyramid, and  an edgeedge with one O(4)Li3Fe trigonal pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(11), one Li(2), one Li(9), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li4Fe trigonal bipyramid,  a cornercorner with one O(8)Li5 trigonal bipyramid,  a cornercorner with one F(1)Li5 trigonal bipyramid, corners with three equivalent O(10)Li3Fe trigonal pyramids, corners with three equivalent O(6)Li3Fe trigonal pyramids,  an edgeedge with one O(1)Li4Fe trigonal bipyramid,  an edgeedge with one O(5)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(9), and one Fe(1) atom to form OLi3Fe trigonal pyramids that share  a cornercorner with one O(1)Li4Fe trigonal bipyramid,  a cornercorner with one O(2)Li4Fe trigonal bipyramid, corners with three equivalent O(9)Li4Fe trigonal bipyramids, corners with three equivalent O(6)Li3Fe trigonal pyramids,  an edgeedge with one O(5)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(11), one Li(12), one Li(3), one Li(7), and one Li(8) atom to form distorted FLi5 trigonal bipyramids that share  a cornercorner with one O(9)Li4Fe trigonal bipyramid, corners with two equivalent O(1)Li4Fe trigonal bipyramids, corners with two equivalent O(8)Li5 trigonal bipyramids,  an edgeedge with one O(1)Li4Fe trigonal bipyramid,  an edgeedge with one O(7)Li4Fe trigonal bipyramid,  an edgeedge with one O(8)Li5 trigonal bipyramid,  an edgeedge with one O(3)Li3Fe trigonal pyramid, and  an edgeedge with one O(4)Li3Fe trigonal pyramid. In the second F site, F(2) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Li(9) atom to form distorted FLi5 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe trigonal bipyramid, corners with two equivalent O(2)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li5 trigonal bipyramids,  an edgeedge with one O(2)Li4Fe trigonal bipyramid,  an edgeedge with one O(9)Li4Fe trigonal bipyramid,  an edgeedge with one O(5)Li5 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe trigonal pyramid, and  an edgeedge with one O(6)Li3Fe trigonal pyramid. is represented by the CIF file [CIF]
data_Li6FeO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.621
_cell_length_c   10.547
_cell_angle_alpha   91.386
_cell_angle_beta   89.869
_cell_angle_gamma   119.094
_symmetry_Int_Tables_number   1
_cell_volume   286.385
_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
  Li  Li0  1  0.979  0.320  0.238  1.0
  Li  Li1  1  0.657  0.330  0.071  1.0
  Li  Li2  1  0.685  0.325  0.568  1.0
  Li  Li3  1  0.739  0.717  0.236  1.0
  Li  Li4  1  0.337  0.976  0.258  1.0
  Li  Li5  1  0.385  0.381  0.364  1.0
  Li  Li6  1  0.635  0.962  0.748  1.0
  Li  Li7  1  0.337  0.325  0.741  1.0
  Li  Li8  1  0.347  0.666  0.068  1.0
  Li  Li9  1  0.325  0.658  0.575  1.0
  Li  Li10  1  0.994  0.379  0.863  1.0
  Li  Li11  1  0.990  0.723  0.743  1.0
  Fe  Fe12  1  0.009  0.002  0.999  1.0
  Fe  Fe13  1  0.999  0.998  0.499  1.0
  O  O14  1  0.986  0.029  0.829  1.0
  O  O15  1  0.028  0.039  0.329  1.0
  O  O16  1  0.683  0.973  0.555  1.0
  O  O17  1  0.995  0.701  0.562  1.0
  O  O18  1  0.651  0.340  0.266  1.0
  O  O19  1  0.715  0.694  0.049  1.0
  O  O20  1  0.320  0.302  0.544  1.0
  O  O21  1  0.288  0.644  0.765  1.0
  O  O22  1  0.008  0.317  0.044  1.0
  O  O23  1  0.297  0.994  0.073  1.0
  F  F24  1  0.681  0.334  0.766  1.0
  F  F25  1  0.348  0.645  0.267  1.0
[/CIF]
.