The structure described by Li3FeF6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and one F(5) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Fe(2)F6 octahedra, corners with four equivalent Li(3)F5 square pyramids, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(2), one F(3), one F(4), one F(5), and two equivalent F(6) atoms. In the third Li site, Li(3) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiF5 square pyramids that share corners with two equivalent Fe(1)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra, and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 27-52°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with four equivalent Li(3)F5 square pyramids and edges with two equivalent Li(1)F4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Li(3)F5 square pyramids and corners with four equivalent Li(1)F4 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(2) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing FLi3Fe trigonal pyramids. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Fe(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(1) atom to form a mixture of corner and edge-sharing FLi3Fe trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FLi3Fe trigonal pyramids. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(2) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.151
_cell_length_b   9.151
_cell_length_c   9.223
_cell_angle_alpha   87.515
_cell_angle_beta   87.515
_cell_angle_gamma   34.216
_symmetry_Int_Tables_number   1
_cell_volume   433.869
_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  0.169  0.668  0.448  1.0
  Li  Li1  1  0.668  0.169  0.948  1.0
  Li  Li2  1  0.610  0.040  0.323  1.0
  Li  Li3  1  0.168  0.608  0.109  1.0
  Li  Li4  1  0.040  0.610  0.823  1.0
  Li  Li5  1  0.608  0.168  0.609  1.0
  Li  Li6  1  0.392  0.832  0.391  1.0
  Li  Li7  1  0.960  0.390  0.177  1.0
  Li  Li8  1  0.832  0.392  0.891  1.0
  Li  Li9  1  0.390  0.960  0.677  1.0
  Li  Li10  1  0.332  0.831  0.052  1.0
  Li  Li11  1  0.831  0.332  0.552  1.0
  Fe  Fe12  1  0.500  0.000  0.000  1.0
  Fe  Fe13  1  0.000  0.500  0.500  1.0
  Fe  Fe14  1  0.800  0.200  0.250  1.0
  Fe  Fe15  1  0.200  0.800  0.750  1.0
  F  F16  1  0.742  0.224  0.463  1.0
  F  F17  1  0.995  0.853  0.264  1.0
  F  F18  1  0.500  0.326  0.220  1.0
  F  F19  1  0.224  0.742  0.963  1.0
  F  F20  1  0.853  0.995  0.764  1.0
  F  F21  1  0.326  0.500  0.720  1.0
  F  F22  1  0.334  0.330  0.471  1.0
  F  F23  1  0.330  0.334  0.971  1.0
  F  F24  1  0.827  0.842  0.014  1.0
  F  F25  1  0.842  0.827  0.514  1.0
  F  F26  1  0.933  0.578  0.295  1.0
  F  F27  1  0.422  0.067  0.205  1.0
  F  F28  1  0.578  0.933  0.795  1.0
  F  F29  1  0.067  0.422  0.705  1.0
  F  F30  1  0.158  0.173  0.486  1.0
  F  F31  1  0.173  0.158  0.986  1.0
  F  F32  1  0.670  0.666  0.029  1.0
  F  F33  1  0.666  0.670  0.529  1.0
  F  F34  1  0.674  0.500  0.280  1.0
  F  F35  1  0.147  0.005  0.236  1.0
  F  F36  1  0.776  0.258  0.037  1.0
  F  F37  1  0.500  0.674  0.780  1.0
  F  F38  1  0.005  0.147  0.736  1.0
  F  F39  1  0.258  0.776  0.537  1.0
[/CIF]
.
The structure described by Li3FeF6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and one F(5) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Fe(2)F6 octahedra, corners with four equivalent Li(3)F5 square pyramids, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(2), one F(3), one F(4), one F(5), and two equivalent F(6) atoms. In the third Li site, Li(3) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiF5 square pyramids that share corners with two equivalent Fe(1)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra, and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 27-52°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with four equivalent Li(3)F5 square pyramids and edges with two equivalent Li(1)F4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Li(3)F5 square pyramids and corners with four equivalent Li(1)F4 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(2) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing FLi3Fe trigonal pyramids. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Fe(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(1) atom to form a mixture of corner and edge-sharing FLi3Fe trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FLi3Fe trigonal pyramids. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(2) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.151
_cell_length_b   9.151
_cell_length_c   9.223
_cell_angle_alpha   87.515
_cell_angle_beta   87.515
_cell_angle_gamma   34.216
_symmetry_Int_Tables_number   1
_cell_volume   433.869
_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  0.169  0.668  0.448  1.0
  Li  Li1  1  0.668  0.169  0.948  1.0
  Li  Li2  1  0.610  0.040  0.323  1.0
  Li  Li3  1  0.168  0.608  0.109  1.0
  Li  Li4  1  0.040  0.610  0.823  1.0
  Li  Li5  1  0.608  0.168  0.609  1.0
  Li  Li6  1  0.392  0.832  0.391  1.0
  Li  Li7  1  0.960  0.390  0.177  1.0
  Li  Li8  1  0.832  0.392  0.891  1.0
  Li  Li9  1  0.390  0.960  0.677  1.0
  Li  Li10  1  0.332  0.831  0.052  1.0
  Li  Li11  1  0.831  0.332  0.552  1.0
  Fe  Fe12  1  0.500  0.000  0.000  1.0
  Fe  Fe13  1  0.000  0.500  0.500  1.0
  Fe  Fe14  1  0.800  0.200  0.250  1.0
  Fe  Fe15  1  0.200  0.800  0.750  1.0
  F  F16  1  0.742  0.224  0.463  1.0
  F  F17  1  0.995  0.853  0.264  1.0
  F  F18  1  0.500  0.326  0.220  1.0
  F  F19  1  0.224  0.742  0.963  1.0
  F  F20  1  0.853  0.995  0.764  1.0
  F  F21  1  0.326  0.500  0.720  1.0
  F  F22  1  0.334  0.330  0.471  1.0
  F  F23  1  0.330  0.334  0.971  1.0
  F  F24  1  0.827  0.842  0.014  1.0
  F  F25  1  0.842  0.827  0.514  1.0
  F  F26  1  0.933  0.578  0.295  1.0
  F  F27  1  0.422  0.067  0.205  1.0
  F  F28  1  0.578  0.933  0.795  1.0
  F  F29  1  0.067  0.422  0.705  1.0
  F  F30  1  0.158  0.173  0.486  1.0
  F  F31  1  0.173  0.158  0.986  1.0
  F  F32  1  0.670  0.666  0.029  1.0
  F  F33  1  0.666  0.670  0.529  1.0
  F  F34  1  0.674  0.500  0.280  1.0
  F  F35  1  0.147  0.005  0.236  1.0
  F  F36  1  0.776  0.258  0.037  1.0
  F  F37  1  0.500  0.674  0.780  1.0
  F  F38  1  0.005  0.147  0.736  1.0
  F  F39  1  0.258  0.776  0.537  1.0
[/CIF]
.