The structure described by Li3Fe3O8 is Spinel-like structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-70°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. In the second O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(3) atom to form a mixture of corner and edge-sharing OLi2Fe2 trigonal pyramids. In the third O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2 tetrahedra. In the fourth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(5) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OLi2Fe2 trigonal pyramids. In the seventh O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2 tetrahedra. In the eighth O site, O(7) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.865
_cell_length_b   5.865
_cell_length_c   9.866
_cell_angle_alpha   89.719
_cell_angle_beta   89.719
_cell_angle_gamma   120.378
_symmetry_Int_Tables_number   1
_cell_volume   292.782
_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  0.668  0.337  0.499  1.0
  Li  Li1  1  0.659  0.326  0.885  1.0
  Li  Li2  1  0.006  0.007  0.002  1.0
  Li  Li3  1  0.007  0.006  0.502  1.0
  Li  Li4  1  0.337  0.668  0.999  1.0
  Li  Li5  1  0.326  0.659  0.385  1.0
  Fe  Fe6  1  0.338  0.169  0.215  1.0
  Fe  Fe7  1  0.831  0.663  0.216  1.0
  Fe  Fe8  1  0.831  0.168  0.216  1.0
  Fe  Fe9  1  0.168  0.831  0.716  1.0
  Fe  Fe10  1  0.169  0.338  0.715  1.0
  Fe  Fe11  1  0.663  0.831  0.716  1.0
  O  O12  1  0.312  0.160  0.613  1.0
  O  O13  1  0.513  0.479  0.321  1.0
  O  O14  1  0.644  0.322  0.100  1.0
  O  O15  1  0.023  0.011  0.320  1.0
  O  O16  1  0.011  0.023  0.820  1.0
  O  O17  1  0.848  0.694  0.615  1.0
  O  O18  1  0.511  0.031  0.322  1.0
  O  O19  1  0.963  0.481  0.319  1.0
  O  O20  1  0.157  0.849  0.112  1.0
  O  O21  1  0.849  0.157  0.612  1.0
  O  O22  1  0.031  0.511  0.822  1.0
  O  O23  1  0.481  0.963  0.819  1.0
  O  O24  1  0.322  0.644  0.600  1.0
  O  O25  1  0.160  0.312  0.113  1.0
  O  O26  1  0.479  0.513  0.821  1.0
  O  O27  1  0.694  0.848  0.115  1.0
[/CIF]
.
The structure described by Li3Fe3O8 is Spinel-like structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-70°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. In the second O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(3) atom to form a mixture of corner and edge-sharing OLi2Fe2 trigonal pyramids. In the third O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2 tetrahedra. In the fourth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(5) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OLi2Fe2 trigonal pyramids. In the seventh O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2 tetrahedra. In the eighth O site, O(7) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.865
_cell_length_b   5.865
_cell_length_c   9.866
_cell_angle_alpha   89.719
_cell_angle_beta   89.719
_cell_angle_gamma   120.378
_symmetry_Int_Tables_number   1
_cell_volume   292.782
_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  0.668  0.337  0.499  1.0
  Li  Li1  1  0.659  0.326  0.885  1.0
  Li  Li2  1  0.006  0.007  0.002  1.0
  Li  Li3  1  0.007  0.006  0.502  1.0
  Li  Li4  1  0.337  0.668  0.999  1.0
  Li  Li5  1  0.326  0.659  0.385  1.0
  Fe  Fe6  1  0.338  0.169  0.215  1.0
  Fe  Fe7  1  0.831  0.663  0.216  1.0
  Fe  Fe8  1  0.831  0.168  0.216  1.0
  Fe  Fe9  1  0.168  0.831  0.716  1.0
  Fe  Fe10  1  0.169  0.338  0.715  1.0
  Fe  Fe11  1  0.663  0.831  0.716  1.0
  O  O12  1  0.312  0.160  0.613  1.0
  O  O13  1  0.513  0.479  0.321  1.0
  O  O14  1  0.644  0.322  0.100  1.0
  O  O15  1  0.023  0.011  0.320  1.0
  O  O16  1  0.011  0.023  0.820  1.0
  O  O17  1  0.848  0.694  0.615  1.0
  O  O18  1  0.511  0.031  0.322  1.0
  O  O19  1  0.963  0.481  0.319  1.0
  O  O20  1  0.157  0.849  0.112  1.0
  O  O21  1  0.849  0.157  0.612  1.0
  O  O22  1  0.031  0.511  0.822  1.0
  O  O23  1  0.481  0.963  0.819  1.0
  O  O24  1  0.322  0.644  0.600  1.0
  O  O25  1  0.160  0.312  0.113  1.0
  O  O26  1  0.479  0.513  0.821  1.0
  O  O27  1  0.694  0.848  0.115  1.0
[/CIF]
.