The material structure described by Li6Nb3Fe3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(6)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the second Li site, Li(2) 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 Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-69°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fifth Li site, Li(5) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted LiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the sixth Li site, Li(6) 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 Fe(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-71°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Li(5)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Li(5)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Nb(2), and one Fe(2) atom to form distorted OLi2NbFe trigonal pyramids that share  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(12)Li2Nb2 tetrahedra, corners with two equivalent O(6)Li2NbFe tetrahedra, corners with three equivalent O(9)Li2NbFe tetrahedra,  a cornercorner with one O(1)Li2NbFe trigonal pyramid, and  an edgeedge with one O(1)Li2NbFe trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(6), and two equivalent Fe(1) atoms to form OLi2Fe2 tetrahedra that share corners with two equivalent O(6)Li2NbFe tetrahedra, corners with two equivalent O(7)Li2Fe2 trigonal pyramids, corners with two equivalent O(1)Li2NbFe trigonal pyramids, corners with two equivalent O(11)Li2NbFe trigonal pyramids, and edges with two equivalent O(6)Li2NbFe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(6), one Nb(1), and one Fe(1) atom to form distorted OLi2NbFe tetrahedra that share  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(6)Li2NbFe tetrahedra,  a cornercorner with one O(7)Li2Fe2 trigonal pyramid, corners with two equivalent O(1)Li2NbFe trigonal pyramids, corners with three equivalent O(11)Li2NbFe trigonal pyramids,  an edgeedge with one O(2)Li2Fe2 tetrahedra, and  an edgeedge with one O(6)Li2NbFe tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), and two equivalent Fe(1) atoms to form OLi2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Li2Nb2 tetrahedra, corners with two equivalent O(2)Li2Fe2 tetrahedra, corners with two equivalent O(6)Li2NbFe tetrahedra, corners with two equivalent O(9)Li2NbFe tetrahedra, corners with two equivalent O(11)Li2NbFe trigonal pyramids, and edges with two equivalent O(11)Li2NbFe trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), and two equivalent Nb(2) atoms. In the ninth O site, O(9) is bonded to one Li(2), one Li(5), one Nb(2), and one Fe(2) atom to form distorted OLi2NbFe tetrahedra that share  a cornercorner with one O(12)Li2Nb2 tetrahedra,  a cornercorner with one O(9)Li2NbFe tetrahedra,  a cornercorner with one O(7)Li2Fe2 trigonal pyramid, corners with two equivalent O(11)Li2NbFe trigonal pyramids, corners with three equivalent O(1)Li2NbFe trigonal pyramids,  an edgeedge with one O(12)Li2Nb2 tetrahedra, and  an edgeedge with one O(9)Li2NbFe tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(6), two equivalent Nb(2), and one Fe(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Nb(1), and one Fe(1) atom to form distorted OLi2NbFe trigonal pyramids that share  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(12)Li2Nb2 tetrahedra, corners with two equivalent O(9)Li2NbFe tetrahedra, corners with three equivalent O(6)Li2NbFe tetrahedra,  a cornercorner with one O(7)Li2Fe2 trigonal pyramid,  a cornercorner with one O(11)Li2NbFe trigonal pyramid,  an edgeedge with one O(7)Li2Fe2 trigonal pyramid, and  an edgeedge with one O(11)Li2NbFe trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(5), and two equivalent Nb(2) atoms to form distorted OLi2Nb2 tetrahedra that share corners with two equivalent O(9)Li2NbFe tetrahedra,  a cornercorner with one O(7)Li2Fe2 trigonal pyramid, corners with two equivalent O(1)Li2NbFe trigonal pyramids, corners with two equivalent O(11)Li2NbFe trigonal pyramids, and edges with two equivalent O(9)Li2NbFe tetrahedra. is represented by the CIF card [CIF]
data_Li6Nb3Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.090
_cell_length_b   6.090
_cell_length_c   10.095
_cell_angle_alpha   89.188
_cell_angle_beta   89.188
_cell_angle_gamma   60.600
_symmetry_Int_Tables_number   1
_cell_volume   326.166
_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  0.659  0.659  0.501  1.0
  Li  Li1  1  0.671  0.671  0.110  1.0
  Li  Li2  1  0.005  0.005  0.995  1.0
  Li  Li3  1  0.009  0.009  0.499  1.0
  Li  Li4  1  0.336  0.336  0.994  1.0
  Li  Li5  1  0.333  0.333  0.624  1.0
  Nb  Nb6  1  0.822  0.822  0.781  1.0
  Nb  Nb7  1  0.166  0.661  0.286  1.0
  Nb  Nb8  1  0.661  0.166  0.286  1.0
  Fe  Fe9  1  0.326  0.832  0.783  1.0
  Fe  Fe10  1  0.832  0.326  0.783  1.0
  Fe  Fe11  1  0.165  0.165  0.280  1.0
  O  O12  1  0.303  0.845  0.388  1.0
  O  O13  1  0.519  0.519  0.689  1.0
  O  O14  1  0.683  0.683  0.909  1.0
  O  O15  1  0.991  0.991  0.678  1.0
  O  O16  1  0.994  0.994  0.177  1.0
  O  O17  1  0.845  0.303  0.388  1.0
  O  O18  1  0.507  0.968  0.679  1.0
  O  O19  1  0.968  0.507  0.679  1.0
  O  O20  1  0.150  0.150  0.876  1.0
  O  O21  1  0.845  0.845  0.395  1.0
  O  O22  1  0.032  0.489  0.177  1.0
  O  O23  1  0.489  0.032  0.177  1.0
  O  O24  1  0.340  0.340  0.400  1.0
  O  O25  1  0.162  0.698  0.889  1.0
  O  O26  1  0.489  0.489  0.179  1.0
  O  O27  1  0.698  0.162  0.889  1.0
[/CIF]
.
The material structure described by Li6Nb3Fe3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(6)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the second Li site, Li(2) 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 Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-69°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fifth Li site, Li(5) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted LiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the sixth Li site, Li(6) 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 Fe(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-71°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Li(5)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Li(5)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Nb(2), and one Fe(2) atom to form distorted OLi2NbFe trigonal pyramids that share  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(12)Li2Nb2 tetrahedra, corners with two equivalent O(6)Li2NbFe tetrahedra, corners with three equivalent O(9)Li2NbFe tetrahedra,  a cornercorner with one O(1)Li2NbFe trigonal pyramid, and  an edgeedge with one O(1)Li2NbFe trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(6), and two equivalent Fe(1) atoms to form OLi2Fe2 tetrahedra that share corners with two equivalent O(6)Li2NbFe tetrahedra, corners with two equivalent O(7)Li2Fe2 trigonal pyramids, corners with two equivalent O(1)Li2NbFe trigonal pyramids, corners with two equivalent O(11)Li2NbFe trigonal pyramids, and edges with two equivalent O(6)Li2NbFe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(6), one Nb(1), and one Fe(1) atom to form distorted OLi2NbFe tetrahedra that share  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(6)Li2NbFe tetrahedra,  a cornercorner with one O(7)Li2Fe2 trigonal pyramid, corners with two equivalent O(1)Li2NbFe trigonal pyramids, corners with three equivalent O(11)Li2NbFe trigonal pyramids,  an edgeedge with one O(2)Li2Fe2 tetrahedra, and  an edgeedge with one O(6)Li2NbFe tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), and two equivalent Fe(1) atoms to form OLi2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Li2Nb2 tetrahedra, corners with two equivalent O(2)Li2Fe2 tetrahedra, corners with two equivalent O(6)Li2NbFe tetrahedra, corners with two equivalent O(9)Li2NbFe tetrahedra, corners with two equivalent O(11)Li2NbFe trigonal pyramids, and edges with two equivalent O(11)Li2NbFe trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), and two equivalent Nb(2) atoms. In the ninth O site, O(9) is bonded to one Li(2), one Li(5), one Nb(2), and one Fe(2) atom to form distorted OLi2NbFe tetrahedra that share  a cornercorner with one O(12)Li2Nb2 tetrahedra,  a cornercorner with one O(9)Li2NbFe tetrahedra,  a cornercorner with one O(7)Li2Fe2 trigonal pyramid, corners with two equivalent O(11)Li2NbFe trigonal pyramids, corners with three equivalent O(1)Li2NbFe trigonal pyramids,  an edgeedge with one O(12)Li2Nb2 tetrahedra, and  an edgeedge with one O(9)Li2NbFe tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(6), two equivalent Nb(2), and one Fe(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Nb(1), and one Fe(1) atom to form distorted OLi2NbFe trigonal pyramids that share  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(12)Li2Nb2 tetrahedra, corners with two equivalent O(9)Li2NbFe tetrahedra, corners with three equivalent O(6)Li2NbFe tetrahedra,  a cornercorner with one O(7)Li2Fe2 trigonal pyramid,  a cornercorner with one O(11)Li2NbFe trigonal pyramid,  an edgeedge with one O(7)Li2Fe2 trigonal pyramid, and  an edgeedge with one O(11)Li2NbFe trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(5), and two equivalent Nb(2) atoms to form distorted OLi2Nb2 tetrahedra that share corners with two equivalent O(9)Li2NbFe tetrahedra,  a cornercorner with one O(7)Li2Fe2 trigonal pyramid, corners with two equivalent O(1)Li2NbFe trigonal pyramids, corners with two equivalent O(11)Li2NbFe trigonal pyramids, and edges with two equivalent O(9)Li2NbFe tetrahedra. is represented by the CIF card [CIF]
data_Li6Nb3Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.090
_cell_length_b   6.090
_cell_length_c   10.095
_cell_angle_alpha   89.188
_cell_angle_beta   89.188
_cell_angle_gamma   60.600
_symmetry_Int_Tables_number   1
_cell_volume   326.166
_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  0.659  0.659  0.501  1.0
  Li  Li1  1  0.671  0.671  0.110  1.0
  Li  Li2  1  0.005  0.005  0.995  1.0
  Li  Li3  1  0.009  0.009  0.499  1.0
  Li  Li4  1  0.336  0.336  0.994  1.0
  Li  Li5  1  0.333  0.333  0.624  1.0
  Nb  Nb6  1  0.822  0.822  0.781  1.0
  Nb  Nb7  1  0.166  0.661  0.286  1.0
  Nb  Nb8  1  0.661  0.166  0.286  1.0
  Fe  Fe9  1  0.326  0.832  0.783  1.0
  Fe  Fe10  1  0.832  0.326  0.783  1.0
  Fe  Fe11  1  0.165  0.165  0.280  1.0
  O  O12  1  0.303  0.845  0.388  1.0
  O  O13  1  0.519  0.519  0.689  1.0
  O  O14  1  0.683  0.683  0.909  1.0
  O  O15  1  0.991  0.991  0.678  1.0
  O  O16  1  0.994  0.994  0.177  1.0
  O  O17  1  0.845  0.303  0.388  1.0
  O  O18  1  0.507  0.968  0.679  1.0
  O  O19  1  0.968  0.507  0.679  1.0
  O  O20  1  0.150  0.150  0.876  1.0
  O  O21  1  0.845  0.845  0.395  1.0
  O  O22  1  0.032  0.489  0.177  1.0
  O  O23  1  0.489  0.032  0.177  1.0
  O  O24  1  0.340  0.340  0.400  1.0
  O  O25  1  0.162  0.698  0.889  1.0
  O  O26  1  0.489  0.489  0.179  1.0
  O  O27  1  0.698  0.162  0.889  1.0
[/CIF]
.