The structure described by Li8FeO5F crystallizes in the hexagonal P6_3 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with six equivalent Li(1)O3F tetrahedra, corners with four equivalent Li(2)O3F trigonal pyramids,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O3F trigonal pyramid, and edges with three equivalent Li(2)O3F trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, corners with two equivalent Li(4)O3F trigonal pyramids, corners with six equivalent Li(2)O3F trigonal pyramids,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with three equivalent Li(1)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids, corners with six equivalent Li(2)O3F trigonal pyramids, and edges with three equivalent Li(1)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to three equivalent O(1) and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with six equivalent Li(2)O3F trigonal pyramids, and edges with three equivalent Li(1)O3F tetrahedra. Fe(1) is bonded to one O(3) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids, and edges with three equivalent Li(2)O3F trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), three equivalent Li(1), and three equivalent Li(2) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Fe(1) atom. F(1) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Li(1), and three equivalent Li(2) atoms. is represented by the CIF file [CIF]
data_Li8FeO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.623
_cell_length_b   5.623
_cell_length_c   10.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   300.590
_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  0.972  0.688  0.776  1.0
  Li  Li1  1  0.017  0.623  0.123  1.0
  Li  Li2  1  0.983  0.377  0.623  1.0
  Li  Li3  1  0.028  0.312  0.276  1.0
  Li  Li4  1  0.333  0.667  0.418  1.0
  Li  Li5  1  0.333  0.667  0.928  1.0
  Li  Li6  1  0.312  0.284  0.776  1.0
  Li  Li7  1  0.377  0.394  0.123  1.0
  Li  Li8  1  0.623  0.606  0.623  1.0
  Li  Li9  1  0.284  0.972  0.276  1.0
  Li  Li10  1  0.688  0.716  0.276  1.0
  Li  Li11  1  0.394  0.017  0.623  1.0
  Li  Li12  1  0.667  0.333  0.918  1.0
  Li  Li13  1  0.667  0.333  0.428  1.0
  Li  Li14  1  0.606  0.983  0.123  1.0
  Li  Li15  1  0.716  0.028  0.776  1.0
  Fe  Fe16  1  0.000  0.000  0.495  1.0
  Fe  Fe17  1  0.000  0.000  0.995  1.0
  O  O18  1  0.002  0.677  0.950  1.0
  O  O19  1  0.998  0.323  0.450  1.0
  O  O20  1  0.333  0.667  0.215  1.0
  O  O21  1  0.000  0.000  0.175  1.0
  O  O22  1  0.000  0.000  0.675  1.0
  O  O23  1  0.323  0.324  0.950  1.0
  O  O24  1  0.324  0.002  0.450  1.0
  O  O25  1  0.677  0.676  0.450  1.0
  O  O26  1  0.667  0.333  0.715  1.0
  O  O27  1  0.676  0.998  0.950  1.0
  F  F28  1  0.333  0.667  0.708  1.0
  F  F29  1  0.667  0.333  0.208  1.0
[/CIF]
.
The structure described by Li8FeO5F crystallizes in the hexagonal P6_3 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with six equivalent Li(1)O3F tetrahedra, corners with four equivalent Li(2)O3F trigonal pyramids,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O3F trigonal pyramid, and edges with three equivalent Li(2)O3F trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, corners with two equivalent Li(4)O3F trigonal pyramids, corners with six equivalent Li(2)O3F trigonal pyramids,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with three equivalent Li(1)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids, corners with six equivalent Li(2)O3F trigonal pyramids, and edges with three equivalent Li(1)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to three equivalent O(1) and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with six equivalent Li(2)O3F trigonal pyramids, and edges with three equivalent Li(1)O3F tetrahedra. Fe(1) is bonded to one O(3) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids, and edges with three equivalent Li(2)O3F trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), three equivalent Li(1), and three equivalent Li(2) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Fe(1) atom. F(1) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Li(1), and three equivalent Li(2) atoms. is represented by the CIF file [CIF]
data_Li8FeO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.623
_cell_length_b   5.623
_cell_length_c   10.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   300.590
_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  0.972  0.688  0.776  1.0
  Li  Li1  1  0.017  0.623  0.123  1.0
  Li  Li2  1  0.983  0.377  0.623  1.0
  Li  Li3  1  0.028  0.312  0.276  1.0
  Li  Li4  1  0.333  0.667  0.418  1.0
  Li  Li5  1  0.333  0.667  0.928  1.0
  Li  Li6  1  0.312  0.284  0.776  1.0
  Li  Li7  1  0.377  0.394  0.123  1.0
  Li  Li8  1  0.623  0.606  0.623  1.0
  Li  Li9  1  0.284  0.972  0.276  1.0
  Li  Li10  1  0.688  0.716  0.276  1.0
  Li  Li11  1  0.394  0.017  0.623  1.0
  Li  Li12  1  0.667  0.333  0.918  1.0
  Li  Li13  1  0.667  0.333  0.428  1.0
  Li  Li14  1  0.606  0.983  0.123  1.0
  Li  Li15  1  0.716  0.028  0.776  1.0
  Fe  Fe16  1  0.000  0.000  0.495  1.0
  Fe  Fe17  1  0.000  0.000  0.995  1.0
  O  O18  1  0.002  0.677  0.950  1.0
  O  O19  1  0.998  0.323  0.450  1.0
  O  O20  1  0.333  0.667  0.215  1.0
  O  O21  1  0.000  0.000  0.175  1.0
  O  O22  1  0.000  0.000  0.675  1.0
  O  O23  1  0.323  0.324  0.950  1.0
  O  O24  1  0.324  0.002  0.450  1.0
  O  O25  1  0.677  0.676  0.450  1.0
  O  O26  1  0.667  0.333  0.715  1.0
  O  O27  1  0.676  0.998  0.950  1.0
  F  F28  1  0.333  0.667  0.708  1.0
  F  F29  1  0.667  0.333  0.208  1.0
[/CIF]
.