The material described by Li3FeF5 crystallizes in the tetragonal P4_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(2), one F(3), one F(4), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form a mixture of distorted edge and corner-sharing LiF5 square pyramids. In the third Li site, Li(3) is bonded to one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form a mixture of distorted edge and corner-sharing LiF5 square pyramids. Fe(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Fe(1) atom to form distorted FLi4Fe trigonal bipyramids that share corners with two equivalent F(1)Li4Fe trigonal bipyramids, corners with three equivalent F(5)Li3Fe2 trigonal bipyramids, corners with four equivalent F(4)Li3Fe2 trigonal bipyramids,  an edgeedge with one F(4)Li3Fe2 trigonal bipyramid, and  an edgeedge with one F(5)Li3Fe2 trigonal bipyramid. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Fe(1) atoms to form FLi3Fe2 trigonal bipyramids that share corners with two equivalent F(4)Li3Fe2 trigonal bipyramids, corners with two equivalent F(5)Li3Fe2 trigonal bipyramids, corners with four equivalent F(1)Li4Fe trigonal bipyramids,  an edgeedge with one F(5)Li3Fe2 trigonal bipyramid,  an edgeedge with one F(1)Li4Fe trigonal bipyramid, and  a faceface with one F(5)Li3Fe2 trigonal bipyramid. In the fifth F site, F(5) is bonded to one Li(2), two equivalent Li(3), and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with two equivalent F(4)Li3Fe2 trigonal bipyramids, corners with three equivalent F(1)Li4Fe trigonal bipyramids,  an edgeedge with one F(4)Li3Fe2 trigonal bipyramid,  an edgeedge with one F(1)Li4Fe trigonal bipyramid, edges with two equivalent F(5)Li3Fe2 trigonal bipyramids, and  a faceface with one F(4)Li3Fe2 trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   5.758
_cell_length_c   11.066
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.935
_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  0.015  0.169  0.321  1.0
  Li  Li1  1  0.086  0.325  0.846  1.0
  Li  Li2  1  0.211  0.442  0.612  1.0
  Li  Li3  1  0.169  0.985  0.071  1.0
  Li  Li4  1  0.325  0.914  0.596  1.0
  Li  Li5  1  0.442  0.789  0.362  1.0
  Li  Li6  1  0.558  0.211  0.862  1.0
  Li  Li7  1  0.675  0.086  0.096  1.0
  Li  Li8  1  0.831  0.015  0.571  1.0
  Li  Li9  1  0.789  0.558  0.112  1.0
  Li  Li10  1  0.914  0.675  0.346  1.0
  Li  Li11  1  0.985  0.831  0.821  1.0
  Fe  Fe12  1  0.287  0.491  0.144  1.0
  Fe  Fe13  1  0.491  0.713  0.894  1.0
  Fe  Fe14  1  0.509  0.287  0.394  1.0
  Fe  Fe15  1  0.713  0.509  0.644  1.0
  F  F16  1  0.974  0.255  0.143  1.0
  F  F17  1  0.013  0.774  0.177  1.0
  F  F18  1  0.158  0.578  0.969  1.0
  F  F19  1  0.226  0.013  0.427  1.0
  F  F20  1  0.201  0.484  0.330  1.0
  F  F21  1  0.255  0.026  0.893  1.0
  F  F22  1  0.422  0.158  0.219  1.0
  F  F23  1  0.374  0.442  0.770  1.0
  F  F24  1  0.558  0.374  0.020  1.0
  F  F25  1  0.484  0.799  0.080  1.0
  F  F26  1  0.516  0.201  0.580  1.0
  F  F27  1  0.442  0.626  0.520  1.0
  F  F28  1  0.626  0.558  0.270  1.0
  F  F29  1  0.578  0.842  0.719  1.0
  F  F30  1  0.745  0.974  0.393  1.0
  F  F31  1  0.799  0.516  0.830  1.0
  F  F32  1  0.774  0.987  0.927  1.0
  F  F33  1  0.842  0.422  0.469  1.0
  F  F34  1  0.987  0.226  0.677  1.0
  F  F35  1  0.026  0.745  0.643  1.0
[/CIF]
.
The material described by Li3FeF5 crystallizes in the tetragonal P4_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(2), one F(3), one F(4), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form a mixture of distorted edge and corner-sharing LiF5 square pyramids. In the third Li site, Li(3) is bonded to one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form a mixture of distorted edge and corner-sharing LiF5 square pyramids. Fe(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Fe(1) atom to form distorted FLi4Fe trigonal bipyramids that share corners with two equivalent F(1)Li4Fe trigonal bipyramids, corners with three equivalent F(5)Li3Fe2 trigonal bipyramids, corners with four equivalent F(4)Li3Fe2 trigonal bipyramids,  an edgeedge with one F(4)Li3Fe2 trigonal bipyramid, and  an edgeedge with one F(5)Li3Fe2 trigonal bipyramid. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Fe(1) atoms to form FLi3Fe2 trigonal bipyramids that share corners with two equivalent F(4)Li3Fe2 trigonal bipyramids, corners with two equivalent F(5)Li3Fe2 trigonal bipyramids, corners with four equivalent F(1)Li4Fe trigonal bipyramids,  an edgeedge with one F(5)Li3Fe2 trigonal bipyramid,  an edgeedge with one F(1)Li4Fe trigonal bipyramid, and  a faceface with one F(5)Li3Fe2 trigonal bipyramid. In the fifth F site, F(5) is bonded to one Li(2), two equivalent Li(3), and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with two equivalent F(4)Li3Fe2 trigonal bipyramids, corners with three equivalent F(1)Li4Fe trigonal bipyramids,  an edgeedge with one F(4)Li3Fe2 trigonal bipyramid,  an edgeedge with one F(1)Li4Fe trigonal bipyramid, edges with two equivalent F(5)Li3Fe2 trigonal bipyramids, and  a faceface with one F(4)Li3Fe2 trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   5.758
_cell_length_c   11.066
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.935
_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  0.015  0.169  0.321  1.0
  Li  Li1  1  0.086  0.325  0.846  1.0
  Li  Li2  1  0.211  0.442  0.612  1.0
  Li  Li3  1  0.169  0.985  0.071  1.0
  Li  Li4  1  0.325  0.914  0.596  1.0
  Li  Li5  1  0.442  0.789  0.362  1.0
  Li  Li6  1  0.558  0.211  0.862  1.0
  Li  Li7  1  0.675  0.086  0.096  1.0
  Li  Li8  1  0.831  0.015  0.571  1.0
  Li  Li9  1  0.789  0.558  0.112  1.0
  Li  Li10  1  0.914  0.675  0.346  1.0
  Li  Li11  1  0.985  0.831  0.821  1.0
  Fe  Fe12  1  0.287  0.491  0.144  1.0
  Fe  Fe13  1  0.491  0.713  0.894  1.0
  Fe  Fe14  1  0.509  0.287  0.394  1.0
  Fe  Fe15  1  0.713  0.509  0.644  1.0
  F  F16  1  0.974  0.255  0.143  1.0
  F  F17  1  0.013  0.774  0.177  1.0
  F  F18  1  0.158  0.578  0.969  1.0
  F  F19  1  0.226  0.013  0.427  1.0
  F  F20  1  0.201  0.484  0.330  1.0
  F  F21  1  0.255  0.026  0.893  1.0
  F  F22  1  0.422  0.158  0.219  1.0
  F  F23  1  0.374  0.442  0.770  1.0
  F  F24  1  0.558  0.374  0.020  1.0
  F  F25  1  0.484  0.799  0.080  1.0
  F  F26  1  0.516  0.201  0.580  1.0
  F  F27  1  0.442  0.626  0.520  1.0
  F  F28  1  0.626  0.558  0.270  1.0
  F  F29  1  0.578  0.842  0.719  1.0
  F  F30  1  0.745  0.974  0.393  1.0
  F  F31  1  0.799  0.516  0.830  1.0
  F  F32  1  0.774  0.987  0.927  1.0
  F  F33  1  0.842  0.422  0.469  1.0
  F  F34  1  0.987  0.226  0.677  1.0
  F  F35  1  0.026  0.745  0.643  1.0
[/CIF]
.