The crystal structure described by LiFeF4 crystallizes in the trigonal P3_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), one F(6), one F(7), and two equivalent F(5) atoms to form LiF5 trigonal bipyramids that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Fe(1)F7 pentagonal bipyramids,  a cornercorner with one Li(2)F5 trigonal bipyramid, corners with two equivalent Li(1)F5 trigonal bipyramids,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the second Li site, Li(2) is bonded to one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form distorted LiF5 trigonal bipyramids that share corners with three equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)F7 pentagonal bipyramids,  a cornercorner with one Li(1)F5 trigonal bipyramid,  an edgeedge with one Fe(1)F7 pentagonal bipyramid, and  an edgeedge with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(3), one F(4), one F(7), one F(8), and two equivalent F(1) atoms to form distorted FeF7 pentagonal bipyramids that share corners with two equivalent Fe(1)F7 pentagonal bipyramids, corners with two equivalent Li(1)F5 trigonal bipyramids, corners with two equivalent Li(2)F5 trigonal bipyramids, edges with two equivalent Fe(2)F6 octahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(5), one F(6), and two equivalent F(8) atoms to form distorted FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra,  a cornercorner with one Li(1)F5 trigonal bipyramid, corners with three equivalent Li(2)F5 trigonal bipyramids, edges with two equivalent Fe(1)F7 pentagonal bipyramids, and  an edgeedge with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.769
_cell_length_b   7.769
_cell_length_c   7.917
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   413.851
_cell_formula_units_Z   6
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  0.955  0.801  0.055  1.0
  Li  Li1  1  0.996  0.347  1.000  1.0
  Li  Li2  1  0.351  0.004  0.666  1.0
  Li  Li3  1  0.199  0.154  0.389  1.0
  Li  Li4  1  0.653  0.649  0.333  1.0
  Li  Li5  1  0.846  0.045  0.722  1.0
  Fe  Fe6  1  0.130  0.662  0.381  1.0
  Fe  Fe7  1  0.338  0.467  0.715  1.0
  Fe  Fe8  1  0.533  0.870  0.048  1.0
  Fe  Fe9  1  0.407  0.242  0.064  1.0
  Fe  Fe10  1  0.834  0.593  0.731  1.0
  Fe  Fe11  1  0.758  0.166  0.398  1.0
  F  F12  1  0.274  0.707  0.158  1.0
  F  F13  1  0.377  0.017  0.925  1.0
  F  F14  1  0.100  0.732  0.632  1.0
  F  F15  1  0.983  0.361  0.259  1.0
  F  F16  1  0.268  0.368  0.965  1.0
  F  F17  1  0.311  0.231  0.616  1.0
  F  F18  1  0.433  0.726  0.825  1.0
  F  F19  1  0.293  0.567  0.491  1.0
  F  F20  1  0.632  0.900  0.298  1.0
  F  F21  1  0.145  0.059  0.150  1.0
  F  F22  1  0.448  0.382  0.272  1.0
  F  F23  1  0.293  0.945  0.405  1.0
  F  F24  1  0.639  0.623  0.592  1.0
  F  F25  1  0.574  0.406  0.851  1.0
  F  F26  1  0.652  0.707  0.072  1.0
  F  F27  1  0.914  0.855  0.816  1.0
  F  F28  1  0.920  0.689  0.283  1.0
  F  F29  1  0.832  0.426  0.517  1.0
  F  F30  1  0.618  0.065  0.605  1.0
  F  F31  1  0.935  0.552  0.938  1.0
  F  F32  1  0.594  0.168  0.184  1.0
  F  F33  1  0.055  0.348  0.739  1.0
  F  F34  1  0.941  0.086  0.483  1.0
  F  F35  1  0.769  0.080  0.949  1.0
[/CIF]
.
The crystal structure described by LiFeF4 crystallizes in the trigonal P3_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), one F(6), one F(7), and two equivalent F(5) atoms to form LiF5 trigonal bipyramids that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Fe(1)F7 pentagonal bipyramids,  a cornercorner with one Li(2)F5 trigonal bipyramid, corners with two equivalent Li(1)F5 trigonal bipyramids,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the second Li site, Li(2) is bonded to one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form distorted LiF5 trigonal bipyramids that share corners with three equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)F7 pentagonal bipyramids,  a cornercorner with one Li(1)F5 trigonal bipyramid,  an edgeedge with one Fe(1)F7 pentagonal bipyramid, and  an edgeedge with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(3), one F(4), one F(7), one F(8), and two equivalent F(1) atoms to form distorted FeF7 pentagonal bipyramids that share corners with two equivalent Fe(1)F7 pentagonal bipyramids, corners with two equivalent Li(1)F5 trigonal bipyramids, corners with two equivalent Li(2)F5 trigonal bipyramids, edges with two equivalent Fe(2)F6 octahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(5), one F(6), and two equivalent F(8) atoms to form distorted FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra,  a cornercorner with one Li(1)F5 trigonal bipyramid, corners with three equivalent Li(2)F5 trigonal bipyramids, edges with two equivalent Fe(1)F7 pentagonal bipyramids, and  an edgeedge with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.769
_cell_length_b   7.769
_cell_length_c   7.917
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   413.851
_cell_formula_units_Z   6
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  0.955  0.801  0.055  1.0
  Li  Li1  1  0.996  0.347  1.000  1.0
  Li  Li2  1  0.351  0.004  0.666  1.0
  Li  Li3  1  0.199  0.154  0.389  1.0
  Li  Li4  1  0.653  0.649  0.333  1.0
  Li  Li5  1  0.846  0.045  0.722  1.0
  Fe  Fe6  1  0.130  0.662  0.381  1.0
  Fe  Fe7  1  0.338  0.467  0.715  1.0
  Fe  Fe8  1  0.533  0.870  0.048  1.0
  Fe  Fe9  1  0.407  0.242  0.064  1.0
  Fe  Fe10  1  0.834  0.593  0.731  1.0
  Fe  Fe11  1  0.758  0.166  0.398  1.0
  F  F12  1  0.274  0.707  0.158  1.0
  F  F13  1  0.377  0.017  0.925  1.0
  F  F14  1  0.100  0.732  0.632  1.0
  F  F15  1  0.983  0.361  0.259  1.0
  F  F16  1  0.268  0.368  0.965  1.0
  F  F17  1  0.311  0.231  0.616  1.0
  F  F18  1  0.433  0.726  0.825  1.0
  F  F19  1  0.293  0.567  0.491  1.0
  F  F20  1  0.632  0.900  0.298  1.0
  F  F21  1  0.145  0.059  0.150  1.0
  F  F22  1  0.448  0.382  0.272  1.0
  F  F23  1  0.293  0.945  0.405  1.0
  F  F24  1  0.639  0.623  0.592  1.0
  F  F25  1  0.574  0.406  0.851  1.0
  F  F26  1  0.652  0.707  0.072  1.0
  F  F27  1  0.914  0.855  0.816  1.0
  F  F28  1  0.920  0.689  0.283  1.0
  F  F29  1  0.832  0.426  0.517  1.0
  F  F30  1  0.618  0.065  0.605  1.0
  F  F31  1  0.935  0.552  0.938  1.0
  F  F32  1  0.594  0.168  0.184  1.0
  F  F33  1  0.055  0.348  0.739  1.0
  F  F34  1  0.941  0.086  0.483  1.0
  F  F35  1  0.769  0.080  0.949  1.0
[/CIF]
.