The material structure described by Li4Fe3Sb5O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, corners with three equivalent Sb(4)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Sb(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sb(3)O6 octahedra. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Sb(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the third Sb site, Sb(3) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. In the fourth Sb site, Sb(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(2), one Sb(2), and one Sb(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Sb(2), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), and two equivalent Sb(1) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(2), and one Sb(3) atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent O(12)LiFe2Sb tetrahedra,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with two equivalent O(11)LiFeSb2 trigonal pyramids, and corners with four equivalent O(9)LiFeSb2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Fe(1), one Sb(1), and one Sb(2) atom to form distorted OLiFeSb2 tetrahedra that share  a cornercorner with one O(6)LiFeSb2 tetrahedra,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with three equivalent O(11)LiFeSb2 trigonal pyramids, and  an edgeedge with one O(6)LiFeSb2 tetrahedra. In the seventh O site, O(7) is bonded to one Li(2), one Sb(4), and two equivalent Sb(1) atoms to form distorted OLiSb3 trigonal pyramids that share  a cornercorner with one O(12)LiFe2Sb tetrahedra,  a cornercorner with one O(5)LiFe2Sb tetrahedra, corners with two equivalent O(6)LiFeSb2 tetrahedra, corners with two equivalent O(11)LiFeSb2 trigonal pyramids, corners with two equivalent O(9)LiFeSb2 trigonal pyramids, and edges with two equivalent O(11)LiFeSb2 trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Fe(2), and one Sb(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Fe(2), one Sb(3), and one Sb(4) atom to form distorted OLiFeSb2 trigonal pyramids that share  a cornercorner with one O(12)LiFe2Sb tetrahedra, corners with two equivalent O(5)LiFe2Sb tetrahedra,  a cornercorner with one O(9)LiFeSb2 trigonal pyramid,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with two equivalent O(11)LiFeSb2 trigonal pyramids,  an edgeedge with one O(12)LiFe2Sb tetrahedra, and  an edgeedge with one O(9)LiFeSb2 trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Fe(2), and one Sb(3) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Fe(1), one Sb(1), and one Sb(4) atom to form distorted OLiFeSb2 trigonal pyramids that share  a cornercorner with one O(12)LiFe2Sb tetrahedra,  a cornercorner with one O(5)LiFe2Sb tetrahedra, corners with three equivalent O(6)LiFeSb2 tetrahedra,  a cornercorner with one O(11)LiFeSb2 trigonal pyramid,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with two equivalent O(9)LiFeSb2 trigonal pyramids,  an edgeedge with one O(11)LiFeSb2 trigonal pyramid, and  an edgeedge with one O(7)LiSb3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Fe(2), and one Sb(4) atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent O(5)LiFe2Sb tetrahedra,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with two equivalent O(11)LiFeSb2 trigonal pyramids, corners with two equivalent O(9)LiFeSb2 trigonal pyramids, and edges with two equivalent O(9)LiFeSb2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li4Fe3Sb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.302
_cell_length_b   6.302
_cell_length_c   10.394
_cell_angle_alpha   89.729
_cell_angle_beta   89.729
_cell_angle_gamma   59.303
_symmetry_Int_Tables_number   1
_cell_volume   354.911
_cell_formula_units_Z   1
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  0.661  0.661  0.110  1.0
  Li  Li1  1  0.994  0.994  0.010  1.0
  Li  Li2  1  0.999  0.999  0.498  1.0
  Li  Li3  1  0.320  0.320  0.600  1.0
  Fe  Fe4  1  0.831  0.831  0.787  1.0
  Fe  Fe5  1  0.666  0.171  0.286  1.0
  Fe  Fe6  1  0.171  0.666  0.286  1.0
  Sb  Sb7  1  0.830  0.333  0.784  1.0
  Sb  Sb8  1  0.680  0.680  0.490  1.0
  Sb  Sb9  1  0.333  0.830  0.784  1.0
  Sb  Sb10  1  0.171  0.171  0.282  1.0
  Sb  Sb11  1  0.345  0.345  0.023  1.0
  O  O12  1  0.855  0.313  0.392  1.0
  O  O13  1  0.505  0.505  0.681  1.0
  O  O14  1  0.657  0.657  0.893  1.0
  O  O15  1  0.004  0.004  0.679  1.0
  O  O16  1  0.008  0.008  0.189  1.0
  O  O17  1  0.313  0.855  0.392  1.0
  O  O18  1  0.968  0.503  0.678  1.0
  O  O19  1  0.503  0.968  0.678  1.0
  O  O20  1  0.147  0.147  0.892  1.0
  O  O21  1  0.848  0.848  0.399  1.0
  O  O22  1  0.481  0.032  0.168  1.0
  O  O23  1  0.032  0.481  0.168  1.0
  O  O24  1  0.324  0.324  0.391  1.0
  O  O25  1  0.704  0.157  0.894  1.0
  O  O26  1  0.480  0.480  0.164  1.0
  O  O27  1  0.157  0.704  0.894  1.0
[/CIF]
.
The material structure described by Li4Fe3Sb5O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, corners with three equivalent Sb(4)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Sb(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sb(3)O6 octahedra. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Sb(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the third Sb site, Sb(3) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. In the fourth Sb site, Sb(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(2), one Sb(2), and one Sb(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Sb(2), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), and two equivalent Sb(1) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(2), and one Sb(3) atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent O(12)LiFe2Sb tetrahedra,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with two equivalent O(11)LiFeSb2 trigonal pyramids, and corners with four equivalent O(9)LiFeSb2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Fe(1), one Sb(1), and one Sb(2) atom to form distorted OLiFeSb2 tetrahedra that share  a cornercorner with one O(6)LiFeSb2 tetrahedra,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with three equivalent O(11)LiFeSb2 trigonal pyramids, and  an edgeedge with one O(6)LiFeSb2 tetrahedra. In the seventh O site, O(7) is bonded to one Li(2), one Sb(4), and two equivalent Sb(1) atoms to form distorted OLiSb3 trigonal pyramids that share  a cornercorner with one O(12)LiFe2Sb tetrahedra,  a cornercorner with one O(5)LiFe2Sb tetrahedra, corners with two equivalent O(6)LiFeSb2 tetrahedra, corners with two equivalent O(11)LiFeSb2 trigonal pyramids, corners with two equivalent O(9)LiFeSb2 trigonal pyramids, and edges with two equivalent O(11)LiFeSb2 trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Fe(2), and one Sb(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Fe(2), one Sb(3), and one Sb(4) atom to form distorted OLiFeSb2 trigonal pyramids that share  a cornercorner with one O(12)LiFe2Sb tetrahedra, corners with two equivalent O(5)LiFe2Sb tetrahedra,  a cornercorner with one O(9)LiFeSb2 trigonal pyramid,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with two equivalent O(11)LiFeSb2 trigonal pyramids,  an edgeedge with one O(12)LiFe2Sb tetrahedra, and  an edgeedge with one O(9)LiFeSb2 trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Fe(2), and one Sb(3) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Fe(1), one Sb(1), and one Sb(4) atom to form distorted OLiFeSb2 trigonal pyramids that share  a cornercorner with one O(12)LiFe2Sb tetrahedra,  a cornercorner with one O(5)LiFe2Sb tetrahedra, corners with three equivalent O(6)LiFeSb2 tetrahedra,  a cornercorner with one O(11)LiFeSb2 trigonal pyramid,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with two equivalent O(9)LiFeSb2 trigonal pyramids,  an edgeedge with one O(11)LiFeSb2 trigonal pyramid, and  an edgeedge with one O(7)LiSb3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Fe(2), and one Sb(4) atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent O(5)LiFe2Sb tetrahedra,  a cornercorner with one O(7)LiSb3 trigonal pyramid, corners with two equivalent O(11)LiFeSb2 trigonal pyramids, corners with two equivalent O(9)LiFeSb2 trigonal pyramids, and edges with two equivalent O(9)LiFeSb2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li4Fe3Sb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.302
_cell_length_b   6.302
_cell_length_c   10.394
_cell_angle_alpha   89.729
_cell_angle_beta   89.729
_cell_angle_gamma   59.303
_symmetry_Int_Tables_number   1
_cell_volume   354.911
_cell_formula_units_Z   1
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  0.661  0.661  0.110  1.0
  Li  Li1  1  0.994  0.994  0.010  1.0
  Li  Li2  1  0.999  0.999  0.498  1.0
  Li  Li3  1  0.320  0.320  0.600  1.0
  Fe  Fe4  1  0.831  0.831  0.787  1.0
  Fe  Fe5  1  0.666  0.171  0.286  1.0
  Fe  Fe6  1  0.171  0.666  0.286  1.0
  Sb  Sb7  1  0.830  0.333  0.784  1.0
  Sb  Sb8  1  0.680  0.680  0.490  1.0
  Sb  Sb9  1  0.333  0.830  0.784  1.0
  Sb  Sb10  1  0.171  0.171  0.282  1.0
  Sb  Sb11  1  0.345  0.345  0.023  1.0
  O  O12  1  0.855  0.313  0.392  1.0
  O  O13  1  0.505  0.505  0.681  1.0
  O  O14  1  0.657  0.657  0.893  1.0
  O  O15  1  0.004  0.004  0.679  1.0
  O  O16  1  0.008  0.008  0.189  1.0
  O  O17  1  0.313  0.855  0.392  1.0
  O  O18  1  0.968  0.503  0.678  1.0
  O  O19  1  0.503  0.968  0.678  1.0
  O  O20  1  0.147  0.147  0.892  1.0
  O  O21  1  0.848  0.848  0.399  1.0
  O  O22  1  0.481  0.032  0.168  1.0
  O  O23  1  0.032  0.481  0.168  1.0
  O  O24  1  0.324  0.324  0.391  1.0
  O  O25  1  0.704  0.157  0.894  1.0
  O  O26  1  0.480  0.480  0.164  1.0
  O  O27  1  0.157  0.704  0.894  1.0
[/CIF]
.