The structure described by LiFeF3 crystallizes in the tetragonal P4_2/n space group. Li(1) is bonded to one F(1), one F(3), and three equivalent F(2) atoms to form LiF5 trigonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with three equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 38-74°. Fe(1) is bonded to one F(2), two equivalent F(1), and three equivalent F(3) atoms to form distorted FeF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F5 trigonal bipyramids,  an edgeedge with one Fe(1)F6 octahedra, and edges with two equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-70°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded to one Li(1) and three equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.732
_cell_length_b   8.732
_cell_length_c   6.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.540
_cell_formula_units_Z   8
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  0.958  0.850  0.164  1.0
  Li  Li1  1  0.850  0.042  0.836  1.0
  Li  Li2  1  0.150  0.958  0.836  1.0
  Li  Li3  1  0.042  0.150  0.164  1.0
  Li  Li4  1  0.458  0.350  0.336  1.0
  Li  Li5  1  0.350  0.542  0.664  1.0
  Li  Li6  1  0.650  0.458  0.664  1.0
  Li  Li7  1  0.542  0.650  0.336  1.0
  Fe  Fe8  1  0.518  0.807  0.897  1.0
  Fe  Fe9  1  0.307  0.982  0.397  1.0
  Fe  Fe10  1  0.693  0.018  0.397  1.0
  Fe  Fe11  1  0.482  0.193  0.897  1.0
  Fe  Fe12  1  0.018  0.307  0.603  1.0
  Fe  Fe13  1  0.807  0.482  0.103  1.0
  Fe  Fe14  1  0.193  0.518  0.103  1.0
  Fe  Fe15  1  0.982  0.693  0.603  1.0
  F  F16  1  0.827  0.832  0.439  1.0
  F  F17  1  0.953  0.841  0.857  1.0
  F  F18  1  0.485  0.859  0.268  1.0
  F  F19  1  0.168  0.827  0.561  1.0
  F  F20  1  0.641  0.985  0.768  1.0
  F  F21  1  0.159  0.953  0.143  1.0
  F  F22  1  0.841  0.047  0.143  1.0
  F  F23  1  0.359  0.015  0.768  1.0
  F  F24  1  0.832  0.173  0.561  1.0
  F  F25  1  0.515  0.141  0.268  1.0
  F  F26  1  0.047  0.159  0.857  1.0
  F  F27  1  0.173  0.168  0.439  1.0
  F  F28  1  0.327  0.332  0.061  1.0
  F  F29  1  0.453  0.341  0.643  1.0
  F  F30  1  0.985  0.359  0.232  1.0
  F  F31  1  0.668  0.327  0.939  1.0
  F  F32  1  0.141  0.485  0.732  1.0
  F  F33  1  0.659  0.453  0.357  1.0
  F  F34  1  0.341  0.547  0.357  1.0
  F  F35  1  0.859  0.515  0.732  1.0
  F  F36  1  0.332  0.673  0.939  1.0
  F  F37  1  0.015  0.641  0.232  1.0
  F  F38  1  0.547  0.659  0.643  1.0
  F  F39  1  0.673  0.668  0.061  1.0
[/CIF]
.
The structure described by LiFeF3 crystallizes in the tetragonal P4_2/n space group. Li(1) is bonded to one F(1), one F(3), and three equivalent F(2) atoms to form LiF5 trigonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with three equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 38-74°. Fe(1) is bonded to one F(2), two equivalent F(1), and three equivalent F(3) atoms to form distorted FeF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F5 trigonal bipyramids,  an edgeedge with one Fe(1)F6 octahedra, and edges with two equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-70°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded to one Li(1) and three equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.732
_cell_length_b   8.732
_cell_length_c   6.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.540
_cell_formula_units_Z   8
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  0.958  0.850  0.164  1.0
  Li  Li1  1  0.850  0.042  0.836  1.0
  Li  Li2  1  0.150  0.958  0.836  1.0
  Li  Li3  1  0.042  0.150  0.164  1.0
  Li  Li4  1  0.458  0.350  0.336  1.0
  Li  Li5  1  0.350  0.542  0.664  1.0
  Li  Li6  1  0.650  0.458  0.664  1.0
  Li  Li7  1  0.542  0.650  0.336  1.0
  Fe  Fe8  1  0.518  0.807  0.897  1.0
  Fe  Fe9  1  0.307  0.982  0.397  1.0
  Fe  Fe10  1  0.693  0.018  0.397  1.0
  Fe  Fe11  1  0.482  0.193  0.897  1.0
  Fe  Fe12  1  0.018  0.307  0.603  1.0
  Fe  Fe13  1  0.807  0.482  0.103  1.0
  Fe  Fe14  1  0.193  0.518  0.103  1.0
  Fe  Fe15  1  0.982  0.693  0.603  1.0
  F  F16  1  0.827  0.832  0.439  1.0
  F  F17  1  0.953  0.841  0.857  1.0
  F  F18  1  0.485  0.859  0.268  1.0
  F  F19  1  0.168  0.827  0.561  1.0
  F  F20  1  0.641  0.985  0.768  1.0
  F  F21  1  0.159  0.953  0.143  1.0
  F  F22  1  0.841  0.047  0.143  1.0
  F  F23  1  0.359  0.015  0.768  1.0
  F  F24  1  0.832  0.173  0.561  1.0
  F  F25  1  0.515  0.141  0.268  1.0
  F  F26  1  0.047  0.159  0.857  1.0
  F  F27  1  0.173  0.168  0.439  1.0
  F  F28  1  0.327  0.332  0.061  1.0
  F  F29  1  0.453  0.341  0.643  1.0
  F  F30  1  0.985  0.359  0.232  1.0
  F  F31  1  0.668  0.327  0.939  1.0
  F  F32  1  0.141  0.485  0.732  1.0
  F  F33  1  0.659  0.453  0.357  1.0
  F  F34  1  0.341  0.547  0.357  1.0
  F  F35  1  0.859  0.515  0.732  1.0
  F  F36  1  0.332  0.673  0.939  1.0
  F  F37  1  0.015  0.641  0.232  1.0
  F  F38  1  0.547  0.659  0.643  1.0
  F  F39  1  0.673  0.668  0.061  1.0
[/CIF]
.