The material structure described by Li6Fe5O12 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra, corners with three equivalent O(2)Li2Fe3 square pyramids, corners with three equivalent O(5)Li2Fe3 square pyramids,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra,  an edgeedge with one O(1)Li2Fe3 square pyramid, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(5)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-13°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(5)Li2Fe3 square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with three equivalent O(1)Li2Fe3 square pyramids,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra, edges with two equivalent O(1)Li2Fe3 square pyramids, and edges with three equivalent O(5)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-18°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(1)Li2Fe3 square pyramid,  a cornercorner with one O(2)Li2Fe3 square pyramid,  a cornercorner with one O(5)Li2Fe3 square pyramid,  an edgeedge with one O(3)Li4Fe2 octahedra, edges with four equivalent O(4)Li4Fe2 octahedra, edges with four equivalent O(6)Li4Fe2 octahedra,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 square pyramid, and  an edgeedge with one O(5)Li2Fe3 square pyramid. The corner-sharing octahedral tilt angles range from 1-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(1)Li2Fe3 square pyramid,  a cornercorner with one O(2)Li2Fe3 square pyramid,  a cornercorner with one O(5)Li2Fe3 square pyramid,  an edgeedge with one O(4)Li4Fe2 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(6)Li4Fe2 octahedra,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 square pyramid, and  an edgeedge with one O(5)Li2Fe3 square pyramid. The corner-sharing octahedral tilt angles range from 5-10°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(2)Li2Fe3 square pyramid, corners with two equivalent O(5)Li2Fe3 square pyramids, corners with three equivalent O(1)Li2Fe3 square pyramids,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra, edges with two equivalent O(1)Li2Fe3 square pyramids, and edges with three equivalent O(2)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-15°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(1)Li2Fe3 square pyramid,  a cornercorner with one O(2)Li2Fe3 square pyramid,  a cornercorner with one O(5)Li2Fe3 square pyramid,  an edgeedge with one O(6)Li4Fe2 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(4)Li4Fe2 octahedra,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 square pyramid, and  an edgeedge with one O(5)Li2Fe3 square pyramid. The corner-sharing octahedral tilt angles range from 3-10°. is represented by the CIF file [CIF]
data_Li6Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.073
_cell_length_b   5.073
_cell_length_c   9.522
_cell_angle_alpha   85.990
_cell_angle_beta   85.990
_cell_angle_gamma   116.535
_symmetry_Int_Tables_number   1
_cell_volume   217.247
_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  0.748  0.252  0.000  1.0
  Li  Li1  1  0.838  0.656  0.755  1.0
  Li  Li2  1  0.680  0.859  0.241  1.0
  Li  Li3  1  0.344  0.162  0.245  1.0
  Li  Li4  1  0.141  0.320  0.759  1.0
  Li  Li5  1  0.078  0.922  0.000  1.0
  Fe  Fe6  1  0.930  0.070  0.500  1.0
  Fe  Fe7  1  0.490  0.993  0.753  1.0
  Fe  Fe8  1  0.007  0.510  0.247  1.0
  Fe  Fe9  1  0.576  0.424  0.500  1.0
  Fe  Fe10  1  0.425  0.575  0.000  1.0
  O  O11  1  0.821  0.316  0.635  1.0
  O  O12  1  0.684  0.179  0.365  1.0
  O  O13  1  0.926  0.764  0.373  1.0
  O  O14  1  0.711  0.550  0.118  1.0
  O  O15  1  0.749  0.943  0.878  1.0
  O  O16  1  0.450  0.289  0.882  1.0
  O  O17  1  0.595  0.737  0.617  1.0
  O  O18  1  0.236  0.074  0.627  1.0
  O  O19  1  0.263  0.405  0.383  1.0
  O  O20  1  0.341  0.828  0.136  1.0
  O  O21  1  0.057  0.251  0.122  1.0
  O  O22  1  0.172  0.659  0.864  1.0
[/CIF]
.
The material structure described by Li6Fe5O12 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra, corners with three equivalent O(2)Li2Fe3 square pyramids, corners with three equivalent O(5)Li2Fe3 square pyramids,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra,  an edgeedge with one O(1)Li2Fe3 square pyramid, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(5)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-13°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(5)Li2Fe3 square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with three equivalent O(1)Li2Fe3 square pyramids,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra, edges with two equivalent O(1)Li2Fe3 square pyramids, and edges with three equivalent O(5)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-18°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(1)Li2Fe3 square pyramid,  a cornercorner with one O(2)Li2Fe3 square pyramid,  a cornercorner with one O(5)Li2Fe3 square pyramid,  an edgeedge with one O(3)Li4Fe2 octahedra, edges with four equivalent O(4)Li4Fe2 octahedra, edges with four equivalent O(6)Li4Fe2 octahedra,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 square pyramid, and  an edgeedge with one O(5)Li2Fe3 square pyramid. The corner-sharing octahedral tilt angles range from 1-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(1)Li2Fe3 square pyramid,  a cornercorner with one O(2)Li2Fe3 square pyramid,  a cornercorner with one O(5)Li2Fe3 square pyramid,  an edgeedge with one O(4)Li4Fe2 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(6)Li4Fe2 octahedra,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 square pyramid, and  an edgeedge with one O(5)Li2Fe3 square pyramid. The corner-sharing octahedral tilt angles range from 5-10°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(2)Li2Fe3 square pyramid, corners with two equivalent O(5)Li2Fe3 square pyramids, corners with three equivalent O(1)Li2Fe3 square pyramids,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra, edges with two equivalent O(1)Li2Fe3 square pyramids, and edges with three equivalent O(2)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-15°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra,  a cornercorner with one O(6)Li4Fe2 octahedra,  a cornercorner with one O(1)Li2Fe3 square pyramid,  a cornercorner with one O(2)Li2Fe3 square pyramid,  a cornercorner with one O(5)Li2Fe3 square pyramid,  an edgeedge with one O(6)Li4Fe2 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(4)Li4Fe2 octahedra,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 square pyramid, and  an edgeedge with one O(5)Li2Fe3 square pyramid. The corner-sharing octahedral tilt angles range from 3-10°. is represented by the CIF file [CIF]
data_Li6Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.073
_cell_length_b   5.073
_cell_length_c   9.522
_cell_angle_alpha   85.990
_cell_angle_beta   85.990
_cell_angle_gamma   116.535
_symmetry_Int_Tables_number   1
_cell_volume   217.247
_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  0.748  0.252  0.000  1.0
  Li  Li1  1  0.838  0.656  0.755  1.0
  Li  Li2  1  0.680  0.859  0.241  1.0
  Li  Li3  1  0.344  0.162  0.245  1.0
  Li  Li4  1  0.141  0.320  0.759  1.0
  Li  Li5  1  0.078  0.922  0.000  1.0
  Fe  Fe6  1  0.930  0.070  0.500  1.0
  Fe  Fe7  1  0.490  0.993  0.753  1.0
  Fe  Fe8  1  0.007  0.510  0.247  1.0
  Fe  Fe9  1  0.576  0.424  0.500  1.0
  Fe  Fe10  1  0.425  0.575  0.000  1.0
  O  O11  1  0.821  0.316  0.635  1.0
  O  O12  1  0.684  0.179  0.365  1.0
  O  O13  1  0.926  0.764  0.373  1.0
  O  O14  1  0.711  0.550  0.118  1.0
  O  O15  1  0.749  0.943  0.878  1.0
  O  O16  1  0.450  0.289  0.882  1.0
  O  O17  1  0.595  0.737  0.617  1.0
  O  O18  1  0.236  0.074  0.627  1.0
  O  O19  1  0.263  0.405  0.383  1.0
  O  O20  1  0.341  0.828  0.136  1.0
  O  O21  1  0.057  0.251  0.122  1.0
  O  O22  1  0.172  0.659  0.864  1.0
[/CIF]
.