The compound described by Li12Fe5O16 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(16), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(10), one O(13), one O(15), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with three equivalent Li(9)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-65°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(2), one O(4), and one O(6) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with two equivalent Li(11)O5 trigonal bipyramids,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, and edges with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 9-66°. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(13), one O(16), one O(4), one O(7), and one O(9) atom. In the seventh Li site, Li(7) is bonded to one O(1), one O(14), one O(16), one O(3), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(11)O5 trigonal bipyramid, corners with two equivalent Li(5)O5 trigonal bipyramids, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-11°. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(14), one O(15), one O(4), and one O(9) atom. In the ninth Li site, Li(9) is bonded to one O(10), one O(15), one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(2)O5 square pyramids, corners with three equivalent Li(3)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(11)O5 trigonal bipyramid,  an edgeedge with one Li(5)O5 trigonal bipyramid, and  a faceface with one Fe(3)O6 octahedra. In the tenth Li site, Li(10) is bonded to one O(1), one O(12), one O(13), one O(14), one O(3), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O5 square pyramids,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(11)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the eleventh Li site, Li(11) is bonded to one O(11), one O(12), one O(2), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Li(5)O5 trigonal bipyramids,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-63°. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(2), one O(5), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(13), one O(14), one O(16), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, corners with two equivalent Li(11)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with three equivalent Li(9)O6 octahedra, corners with two equivalent Li(11)O5 trigonal bipyramids,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-54°. In the third Fe site, Fe(3) is bonded to one O(10), one O(14), one O(15), one O(16), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  a faceface with one Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(15), one O(4), one O(5), and one O(6) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(5)O5 trigonal bipyramids, edges with two equivalent Li(9)O6 octahedra,  an edgeedge with one Fe(2)O5 square pyramid,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-47°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(12), one O(13), one O(16), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(11)O5 trigonal bipyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(10), one Li(5), one Li(7), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(1), one Li(11), one Li(12), one Li(4), one Li(9), and one Fe(2) atom to form distorted OLi5Fe octahedra that share corners with two equivalent O(8)Li3Fe2 trigonal bipyramids, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(11)Li5Fe octahedra,  an edgeedge with one O(4)Li5Fe pentagonal pyramid, and  an edgeedge with one O(12)Li3Fe2 trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(10), one Li(5), one Li(7), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Li(6), one Li(8), and one Fe(4) atom to form distorted OLi5Fe pentagonal pyramids that share corners with three equivalent O(11)Li5Fe octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, and  an edgeedge with one O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-16°. In the fifth O site, O(5) is bonded to one Li(1), one Li(12), one Li(5), one Li(9), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(12)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(8)Li3Fe2 trigonal bipyramid, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(11)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and  an edgeedge with one O(4)Li5Fe pentagonal pyramid. In the sixth O site, O(6) is bonded to one Li(11), one Li(4), one Li(5), one Li(9), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(12)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(8)Li3Fe2 trigonal bipyramid, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(11)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and  an edgeedge with one O(4)Li5Fe pentagonal pyramid. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(6), one Li(9), and one Fe(3) atom. In the eighth O site, O(8) is bonded to one Li(11), one Li(12), one Li(7), one Fe(1), and one Fe(5) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(5)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with three equivalent O(16)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra,  an edgeedge with one O(11)Li5Fe octahedra, and edges with two equivalent O(12)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-79°. In the ninth O site, O(9) is bonded to one Li(10), one Li(6), one Li(7), one Li(8), one Fe(3), and one Fe(5) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(16)Li3Fe3 octahedra, edges with two equivalent O(14)Li4Fe2 octahedra,  an edgeedge with one O(4)Li5Fe pentagonal pyramid,  an edgeedge with one O(12)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid. In the tenth O site, O(10) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(8), one Li(9), one Fe(3), and one Fe(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(11), one Li(12), one Li(4), one Li(5), and one Fe(4) atom to form OLi5Fe octahedra that share corners with three equivalent O(4)Li5Fe pentagonal pyramids, corners with two equivalent O(12)Li3Fe2 trigonal bipyramids, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(2)Li5Fe octahedra, and  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Li(10), one Li(11), one Li(12), one Fe(1), and one Fe(5) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(5)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra, corners with two equivalent O(11)Li5Fe octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra,  an edgeedge with one O(2)Li5Fe octahedra, and edges with two equivalent O(8)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-72°. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Li(10), one Li(3), one Li(6), one Li(8), one Fe(1), and one Fe(5) atom. In the fourteenth O site, O(14) is bonded to one Li(10), one Li(2), one Li(7), one Li(8), one Fe(1), and one Fe(3) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(16)Li3Fe3 octahedra, edges with two equivalent O(9)Li4Fe2 octahedra,  an edgeedge with one O(4)Li5Fe pentagonal pyramid,  an edgeedge with one O(12)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Li(8), one Li(9), one Fe(3), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(6), one Li(7), one Fe(1), one Fe(3), and one Fe(5) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(8)Li3Fe2 trigonal bipyramids, edges with two equivalent O(14)Li4Fe2 octahedra, edges with two equivalent O(9)Li4Fe2 octahedra,  an edgeedge with one O(4)Li5Fe pentagonal pyramid, and  an edgeedge with one O(12)Li3Fe2 trigonal bipyramid. is represented by the CIF file [CIF]
data_Li12Fe5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.870
_cell_length_b   5.893
_cell_length_c   9.791
_cell_angle_alpha   92.471
_cell_angle_beta   90.543
_cell_angle_gamma   118.618
_symmetry_Int_Tables_number   1
_cell_volume   296.844
_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  0.670  0.913  0.223  1.0
  Li  Li1  1  0.585  0.790  0.967  1.0
  Li  Li2  1  0.987  0.013  0.030  1.0
  Li  Li3  1  0.227  0.916  0.224  1.0
  Li  Li4  1  0.901  0.803  0.453  1.0
  Li  Li5  1  0.160  0.780  0.957  1.0
  Li  Li6  1  0.322  0.657  0.722  1.0
  Li  Li7  1  0.185  0.382  0.948  1.0
  Li  Li8  1  0.718  0.436  0.235  1.0
  Li  Li9  1  0.815  0.656  0.720  1.0
  Li  Li10  1  0.879  0.260  0.446  1.0
  Li  Li11  1  0.376  0.261  0.449  1.0
  Fe  Fe12  1  0.326  0.163  0.715  1.0
  Fe  Fe13  1  0.386  0.770  0.460  1.0
  Fe  Fe14  1  0.659  0.346  0.972  1.0
  Fe  Fe15  1  0.196  0.401  0.214  1.0
  Fe  Fe16  1  0.834  0.167  0.714  1.0
  O  O17  1  0.664  0.854  0.598  1.0
  O  O18  1  0.526  0.063  0.357  1.0
  O  O19  1  0.193  0.848  0.587  1.0
  O  O20  1  0.320  0.675  0.102  1.0
  O  O21  1  0.522  0.590  0.352  1.0
  O  O22  1  0.068  0.580  0.345  1.0
  O  O23  1  0.820  0.668  0.065  1.0
  O  O24  1  0.157  0.323  0.605  1.0
  O  O25  1  0.972  0.468  0.836  1.0
  O  O26  1  0.827  0.212  0.087  1.0
  O  O27  1  0.043  0.104  0.313  1.0
  O  O28  1  0.653  0.309  0.618  1.0
  O  O29  1  0.005  0.017  0.822  1.0
  O  O30  1  0.497  0.477  0.846  1.0
  O  O31  1  0.331  0.221  0.095  1.0
  O  O32  1  0.500  0.021  0.854  1.0
[/CIF]
.
The compound described by Li12Fe5O16 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(16), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(10), one O(13), one O(15), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with three equivalent Li(9)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-65°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(2), one O(4), and one O(6) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with two equivalent Li(11)O5 trigonal bipyramids,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, and edges with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 9-66°. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(13), one O(16), one O(4), one O(7), and one O(9) atom. In the seventh Li site, Li(7) is bonded to one O(1), one O(14), one O(16), one O(3), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(11)O5 trigonal bipyramid, corners with two equivalent Li(5)O5 trigonal bipyramids, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-11°. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(14), one O(15), one O(4), and one O(9) atom. In the ninth Li site, Li(9) is bonded to one O(10), one O(15), one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(2)O5 square pyramids, corners with three equivalent Li(3)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(11)O5 trigonal bipyramid,  an edgeedge with one Li(5)O5 trigonal bipyramid, and  a faceface with one Fe(3)O6 octahedra. In the tenth Li site, Li(10) is bonded to one O(1), one O(12), one O(13), one O(14), one O(3), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O5 square pyramids,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(11)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the eleventh Li site, Li(11) is bonded to one O(11), one O(12), one O(2), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Li(5)O5 trigonal bipyramids,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-63°. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(2), one O(5), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(13), one O(14), one O(16), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, corners with two equivalent Li(11)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with three equivalent Li(9)O6 octahedra, corners with two equivalent Li(11)O5 trigonal bipyramids,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-54°. In the third Fe site, Fe(3) is bonded to one O(10), one O(14), one O(15), one O(16), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  a faceface with one Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(15), one O(4), one O(5), and one O(6) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(5)O5 trigonal bipyramids, edges with two equivalent Li(9)O6 octahedra,  an edgeedge with one Fe(2)O5 square pyramid,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-47°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(12), one O(13), one O(16), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(11)O5 trigonal bipyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(10), one Li(5), one Li(7), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(1), one Li(11), one Li(12), one Li(4), one Li(9), and one Fe(2) atom to form distorted OLi5Fe octahedra that share corners with two equivalent O(8)Li3Fe2 trigonal bipyramids, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(11)Li5Fe octahedra,  an edgeedge with one O(4)Li5Fe pentagonal pyramid, and  an edgeedge with one O(12)Li3Fe2 trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(10), one Li(5), one Li(7), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Li(6), one Li(8), and one Fe(4) atom to form distorted OLi5Fe pentagonal pyramids that share corners with three equivalent O(11)Li5Fe octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, and  an edgeedge with one O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-16°. In the fifth O site, O(5) is bonded to one Li(1), one Li(12), one Li(5), one Li(9), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(12)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(8)Li3Fe2 trigonal bipyramid, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(11)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and  an edgeedge with one O(4)Li5Fe pentagonal pyramid. In the sixth O site, O(6) is bonded to one Li(11), one Li(4), one Li(5), one Li(9), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(12)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(8)Li3Fe2 trigonal bipyramid, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(11)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and  an edgeedge with one O(4)Li5Fe pentagonal pyramid. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(6), one Li(9), and one Fe(3) atom. In the eighth O site, O(8) is bonded to one Li(11), one Li(12), one Li(7), one Fe(1), and one Fe(5) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(5)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with three equivalent O(16)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra,  an edgeedge with one O(11)Li5Fe octahedra, and edges with two equivalent O(12)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-79°. In the ninth O site, O(9) is bonded to one Li(10), one Li(6), one Li(7), one Li(8), one Fe(3), and one Fe(5) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(16)Li3Fe3 octahedra, edges with two equivalent O(14)Li4Fe2 octahedra,  an edgeedge with one O(4)Li5Fe pentagonal pyramid,  an edgeedge with one O(12)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid. In the tenth O site, O(10) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(8), one Li(9), one Fe(3), and one Fe(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(11), one Li(12), one Li(4), one Li(5), and one Fe(4) atom to form OLi5Fe octahedra that share corners with three equivalent O(4)Li5Fe pentagonal pyramids, corners with two equivalent O(12)Li3Fe2 trigonal bipyramids, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(2)Li5Fe octahedra, and  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Li(10), one Li(11), one Li(12), one Fe(1), and one Fe(5) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(5)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra, corners with two equivalent O(11)Li5Fe octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra,  an edgeedge with one O(2)Li5Fe octahedra, and edges with two equivalent O(8)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-72°. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Li(10), one Li(3), one Li(6), one Li(8), one Fe(1), and one Fe(5) atom. In the fourteenth O site, O(14) is bonded to one Li(10), one Li(2), one Li(7), one Li(8), one Fe(1), and one Fe(3) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(16)Li3Fe3 octahedra, edges with two equivalent O(9)Li4Fe2 octahedra,  an edgeedge with one O(4)Li5Fe pentagonal pyramid,  an edgeedge with one O(12)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Li(8), one Li(9), one Fe(3), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(6), one Li(7), one Fe(1), one Fe(3), and one Fe(5) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(8)Li3Fe2 trigonal bipyramids, edges with two equivalent O(14)Li4Fe2 octahedra, edges with two equivalent O(9)Li4Fe2 octahedra,  an edgeedge with one O(4)Li5Fe pentagonal pyramid, and  an edgeedge with one O(12)Li3Fe2 trigonal bipyramid. is represented by the CIF file [CIF]
data_Li12Fe5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.870
_cell_length_b   5.893
_cell_length_c   9.791
_cell_angle_alpha   92.471
_cell_angle_beta   90.543
_cell_angle_gamma   118.618
_symmetry_Int_Tables_number   1
_cell_volume   296.844
_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  0.670  0.913  0.223  1.0
  Li  Li1  1  0.585  0.790  0.967  1.0
  Li  Li2  1  0.987  0.013  0.030  1.0
  Li  Li3  1  0.227  0.916  0.224  1.0
  Li  Li4  1  0.901  0.803  0.453  1.0
  Li  Li5  1  0.160  0.780  0.957  1.0
  Li  Li6  1  0.322  0.657  0.722  1.0
  Li  Li7  1  0.185  0.382  0.948  1.0
  Li  Li8  1  0.718  0.436  0.235  1.0
  Li  Li9  1  0.815  0.656  0.720  1.0
  Li  Li10  1  0.879  0.260  0.446  1.0
  Li  Li11  1  0.376  0.261  0.449  1.0
  Fe  Fe12  1  0.326  0.163  0.715  1.0
  Fe  Fe13  1  0.386  0.770  0.460  1.0
  Fe  Fe14  1  0.659  0.346  0.972  1.0
  Fe  Fe15  1  0.196  0.401  0.214  1.0
  Fe  Fe16  1  0.834  0.167  0.714  1.0
  O  O17  1  0.664  0.854  0.598  1.0
  O  O18  1  0.526  0.063  0.357  1.0
  O  O19  1  0.193  0.848  0.587  1.0
  O  O20  1  0.320  0.675  0.102  1.0
  O  O21  1  0.522  0.590  0.352  1.0
  O  O22  1  0.068  0.580  0.345  1.0
  O  O23  1  0.820  0.668  0.065  1.0
  O  O24  1  0.157  0.323  0.605  1.0
  O  O25  1  0.972  0.468  0.836  1.0
  O  O26  1  0.827  0.212  0.087  1.0
  O  O27  1  0.043  0.104  0.313  1.0
  O  O28  1  0.653  0.309  0.618  1.0
  O  O29  1  0.005  0.017  0.822  1.0
  O  O30  1  0.497  0.477  0.846  1.0
  O  O31  1  0.331  0.221  0.095  1.0
  O  O32  1  0.500  0.021  0.854  1.0
[/CIF]
.