The material structure described by Li3FeNi3O8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(14), one O(15), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)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  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-48°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(15), one O(16), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-49°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(13), one O(14), one O(16), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), 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 Ni(4)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form NiO6 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, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the second Ni site, Ni(2) is bonded to one O(16), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the third Ni site, Ni(3) is bonded to one O(14), one O(16), one O(2), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-52°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(11), one O(12), one O(13), one O(3), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the fifth Ni site, Ni(5) is bonded to one O(1), one O(10), one O(11), one O(12), one O(15), and one O(3) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-52°. In the sixth Ni site, Ni(6) is bonded to one O(1), one O(10), one O(12), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(4), one Ni(5), and one Ni(6) atom to form edge-sharing OLi3Ni3 octahedra. In the second O site, O(2) is bonded to one Li(4), one Li(5), one Li(6), one Ni(1), one Ni(2), and one Ni(3) atom to form edge-sharing OLi3Ni3 octahedra. In the third O site, O(3) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(4), and one Ni(5) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(13)Li2FeNi2 square pyramid,  a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with two equivalent O(11)Li2FeNi2 square pyramids, corners with three equivalent O(8)Li2FeNi2 square pyramids,  a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(4)Li2FeNi2 square pyramid,  an edgeedge with one O(7)Li2FeNi2 square pyramid,  an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(5), one Li(6), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(16)Li2FeNi2 square pyramid,  a cornercorner with one O(7)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2FeNi2 square pyramid,  a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(9)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(10)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra,  an edgeedge with one O(7)Li2FeNi2 square pyramid,  an edgeedge with one O(8)Li2FeNi2 square pyramid,  an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Fe(1), one Ni(4), and one Ni(6) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(11)Li2FeNi2 square pyramid,  a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with two equivalent O(13)Li2FeNi2 square pyramids, corners with three equivalent O(7)Li2FeNi2 square pyramids,  a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(4)Li2FeNi2 square pyramid,  an edgeedge with one O(8)Li2FeNi2 square pyramid,  an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Li(6), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(16)Li2FeNi2 square pyramid,  a cornercorner with one O(4)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2FeNi2 square pyramid,  a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(14)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(5)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra,  an edgeedge with one O(4)Li2FeNi2 square pyramid,  an edgeedge with one O(8)Li2FeNi2 square pyramid,  an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(4)Li2FeNi2 square pyramid,  a cornercorner with one O(7)Li2FeNi2 square pyramid, corners with two equivalent O(16)Li2FeNi2 square pyramids,  a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, corners with three equivalent O(3)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra,  an edgeedge with one O(4)Li2FeNi2 square pyramid,  an edgeedge with one O(7)Li2FeNi2 square pyramid,  an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), and one Ni(2) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(16)Li2FeNi2 square pyramid,  a cornercorner with one O(7)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2FeNi2 square pyramid, corners with two equivalent O(4)Li2FeNi2 square pyramids, corners with three equivalent O(15)Li2FeNi2 square pyramids,  a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(11)Li2FeNi2 square pyramid,  an edgeedge with one O(13)Li2FeNi2 square pyramid,  an edgeedge with one O(16)Li2FeNi2 square pyramid, and  an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid. In the tenth O site, O(10) is bonded to one Li(5), one Li(6), one Fe(1), one Ni(5), and one Ni(6) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(11)Li2FeNi2 square pyramid,  a cornercorner with one O(13)Li2FeNi2 square pyramid, corners with two equivalent O(15)Li2FeNi2 square pyramids, corners with three equivalent O(4)Li2FeNi2 square pyramids,  a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(7)Li2FeNi2 square pyramid,  an edgeedge with one O(8)Li2FeNi2 square pyramid,  an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(4), and one Ni(5) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(13)Li2FeNi2 square pyramid,  a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with three equivalent O(16)Li2FeNi2 square pyramids,  a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(3)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra,  an edgeedge with one O(13)Li2FeNi2 square pyramid,  an edgeedge with one O(15)Li2FeNi2 square pyramid,  an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Ni(4), one Ni(5), and one Ni(6) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(3), one Fe(2), one Ni(4), and one Ni(6) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(11)Li2FeNi2 square pyramid,  a cornercorner with one O(15)Li2FeNi2 square pyramid,  a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(5)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(14)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra,  an edgeedge with one O(11)Li2FeNi2 square pyramid,  an edgeedge with one O(15)Li2FeNi2 square pyramid,  an edgeedge with one O(16)Li2FeNi2 square pyramid, and  an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(3), one Fe(2), one Ni(1), and one Ni(3) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(16)Li2FeNi2 square pyramid,  a cornercorner with one O(4)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2FeNi2 square pyramid, corners with two equivalent O(7)Li2FeNi2 square pyramids, corners with three equivalent O(13)Li2FeNi2 square pyramids,  a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(11)Li2FeNi2 square pyramid,  an edgeedge with one O(15)Li2FeNi2 square pyramid,  an edgeedge with one O(16)Li2FeNi2 square pyramid, and  an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(5), and one Ni(6) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(11)Li2FeNi2 square pyramid,  a cornercorner with one O(13)Li2FeNi2 square pyramid,  a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(10)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(9)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra,  an edgeedge with one O(11)Li2FeNi2 square pyramid,  an edgeedge with one O(13)Li2FeNi2 square pyramid,  an edgeedge with one O(16)Li2FeNi2 square pyramid, and  an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(2), and one Ni(3) atom to form distorted OLi2FeNi2 square pyramids that share  a cornercorner with one O(4)Li2FeNi2 square pyramid,  a cornercorner with one O(7)Li2FeNi2 square pyramid, corners with two equivalent O(8)Li2FeNi2 square pyramids, corners with three equivalent O(11)Li2FeNi2 square pyramids,  a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(13)Li2FeNi2 square pyramid,  an edgeedge with one O(15)Li2FeNi2 square pyramid,  an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. is represented by the CIF file [CIF]
data_Li3FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.776
_cell_length_b   5.781
_cell_length_c   9.429
_cell_angle_alpha   89.740
_cell_angle_beta   89.923
_cell_angle_gamma   60.050
_symmetry_Int_Tables_number   1
_cell_volume   272.790
_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  0.169  0.168  0.448  1.0
  Li  Li1  1  0.168  0.665  0.449  1.0
  Li  Li2  1  0.665  0.167  0.448  1.0
  Li  Li3  1  0.337  0.832  0.948  1.0
  Li  Li4  1  0.834  0.333  0.948  1.0
  Li  Li5  1  0.832  0.832  0.948  1.0
  Fe  Fe6  1  0.334  0.332  0.986  1.0
  Fe  Fe7  1  0.666  0.668  0.485  1.0
  Ni  Ni8  1  0.169  0.170  0.713  1.0
  Ni  Ni9  1  0.169  0.662  0.714  1.0
  Ni  Ni10  1  0.662  0.169  0.713  1.0
  Ni  Ni11  1  0.337  0.831  0.214  1.0
  Ni  Ni12  1  0.830  0.338  0.214  1.0
  Ni  Ni13  1  0.830  0.831  0.214  1.0
  O  O14  1  0.996  0.996  0.312  1.0
  O  O15  1  0.998  0.003  0.811  1.0
  O  O16  1  0.167  0.164  0.089  1.0
  O  O17  1  0.033  0.483  0.853  1.0
  O  O18  1  0.167  0.668  0.088  1.0
  O  O19  1  0.335  0.331  0.606  1.0
  O  O20  1  0.482  0.034  0.851  1.0
  O  O21  1  0.484  0.482  0.853  1.0
  O  O22  1  0.331  0.835  0.588  1.0
  O  O23  1  0.671  0.161  0.088  1.0
  O  O24  1  0.516  0.518  0.353  1.0
  O  O25  1  0.668  0.672  0.107  1.0
  O  O26  1  0.516  0.968  0.352  1.0
  O  O27  1  0.837  0.330  0.588  1.0
  O  O28  1  0.965  0.521  0.351  1.0
  O  O29  1  0.834  0.835  0.589  1.0
[/CIF]
.
The material structure described by Li3FeNi3O8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(14), one O(15), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)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  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-48°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(15), one O(16), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-49°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(13), one O(14), one O(16), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), 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 Ni(4)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form NiO6 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, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the second Ni site, Ni(2) is bonded to one O(16), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the third Ni site, Ni(3) is bonded to one O(14), one O(16), one O(2), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-52°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(11), one O(12), one O(13), one O(3), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the fifth Ni site, Ni(5) is bonded to one O(1), one O(10), one O(11), one O(12), one O(15), and one O(3) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-52°. In the sixth Ni site, Ni(6) is bonded to one O(1), one O(10), one O(12), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(4), one Ni(5), and one Ni(6) atom to form edge-sharing OLi3Ni3 octahedra. In the second O site, O(2) is bonded to one Li(4), one Li(5), one Li(6), one Ni(1), one Ni(2), and one Ni(3) atom to form edge-sharing OLi3Ni3 octahedra. In the third O site, O(3) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(4), and one Ni(5) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(13)Li2FeNi2 square pyramid,  a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with two equivalent O(11)Li2FeNi2 square pyramids, corners with three equivalent O(8)Li2FeNi2 square pyramids,  a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(4)Li2FeNi2 square pyramid,  an edgeedge with one O(7)Li2FeNi2 square pyramid,  an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(5), one Li(6), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(16)Li2FeNi2 square pyramid,  a cornercorner with one O(7)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2FeNi2 square pyramid,  a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(9)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(10)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra,  an edgeedge with one O(7)Li2FeNi2 square pyramid,  an edgeedge with one O(8)Li2FeNi2 square pyramid,  an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Fe(1), one Ni(4), and one Ni(6) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(11)Li2FeNi2 square pyramid,  a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with two equivalent O(13)Li2FeNi2 square pyramids, corners with three equivalent O(7)Li2FeNi2 square pyramids,  a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(4)Li2FeNi2 square pyramid,  an edgeedge with one O(8)Li2FeNi2 square pyramid,  an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Li(6), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(16)Li2FeNi2 square pyramid,  a cornercorner with one O(4)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2FeNi2 square pyramid,  a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(14)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(5)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra,  an edgeedge with one O(4)Li2FeNi2 square pyramid,  an edgeedge with one O(8)Li2FeNi2 square pyramid,  an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(4)Li2FeNi2 square pyramid,  a cornercorner with one O(7)Li2FeNi2 square pyramid, corners with two equivalent O(16)Li2FeNi2 square pyramids,  a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, corners with three equivalent O(3)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra,  an edgeedge with one O(4)Li2FeNi2 square pyramid,  an edgeedge with one O(7)Li2FeNi2 square pyramid,  an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), and one Ni(2) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(16)Li2FeNi2 square pyramid,  a cornercorner with one O(7)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2FeNi2 square pyramid, corners with two equivalent O(4)Li2FeNi2 square pyramids, corners with three equivalent O(15)Li2FeNi2 square pyramids,  a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(11)Li2FeNi2 square pyramid,  an edgeedge with one O(13)Li2FeNi2 square pyramid,  an edgeedge with one O(16)Li2FeNi2 square pyramid, and  an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid. In the tenth O site, O(10) is bonded to one Li(5), one Li(6), one Fe(1), one Ni(5), and one Ni(6) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(11)Li2FeNi2 square pyramid,  a cornercorner with one O(13)Li2FeNi2 square pyramid, corners with two equivalent O(15)Li2FeNi2 square pyramids, corners with three equivalent O(4)Li2FeNi2 square pyramids,  a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(7)Li2FeNi2 square pyramid,  an edgeedge with one O(8)Li2FeNi2 square pyramid,  an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(4), and one Ni(5) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(13)Li2FeNi2 square pyramid,  a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with three equivalent O(16)Li2FeNi2 square pyramids,  a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(3)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra,  an edgeedge with one O(13)Li2FeNi2 square pyramid,  an edgeedge with one O(15)Li2FeNi2 square pyramid,  an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Ni(4), one Ni(5), and one Ni(6) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(3), one Fe(2), one Ni(4), and one Ni(6) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(11)Li2FeNi2 square pyramid,  a cornercorner with one O(15)Li2FeNi2 square pyramid,  a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(5)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(14)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra,  an edgeedge with one O(11)Li2FeNi2 square pyramid,  an edgeedge with one O(15)Li2FeNi2 square pyramid,  an edgeedge with one O(16)Li2FeNi2 square pyramid, and  an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(3), one Fe(2), one Ni(1), and one Ni(3) atom to form distorted OLi2FeNi2 trigonal bipyramids that share  a cornercorner with one O(16)Li2FeNi2 square pyramid,  a cornercorner with one O(4)Li2FeNi2 square pyramid,  a cornercorner with one O(8)Li2FeNi2 square pyramid, corners with two equivalent O(7)Li2FeNi2 square pyramids, corners with three equivalent O(13)Li2FeNi2 square pyramids,  a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(11)Li2FeNi2 square pyramid,  an edgeedge with one O(15)Li2FeNi2 square pyramid,  an edgeedge with one O(16)Li2FeNi2 square pyramid, and  an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(5), and one Ni(6) atom to form OLi2FeNi2 square pyramids that share  a cornercorner with one O(11)Li2FeNi2 square pyramid,  a cornercorner with one O(13)Li2FeNi2 square pyramid,  a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(10)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(9)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra,  an edgeedge with one O(11)Li2FeNi2 square pyramid,  an edgeedge with one O(13)Li2FeNi2 square pyramid,  an edgeedge with one O(16)Li2FeNi2 square pyramid, and  an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(2), and one Ni(3) atom to form distorted OLi2FeNi2 square pyramids that share  a cornercorner with one O(4)Li2FeNi2 square pyramid,  a cornercorner with one O(7)Li2FeNi2 square pyramid, corners with two equivalent O(8)Li2FeNi2 square pyramids, corners with three equivalent O(11)Li2FeNi2 square pyramids,  a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid,  a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid,  an edgeedge with one O(1)Li3Ni3 octahedra,  an edgeedge with one O(2)Li3Ni3 octahedra,  an edgeedge with one O(13)Li2FeNi2 square pyramid,  an edgeedge with one O(15)Li2FeNi2 square pyramid,  an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid, and  an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. is represented by the CIF file [CIF]
data_Li3FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.776
_cell_length_b   5.781
_cell_length_c   9.429
_cell_angle_alpha   89.740
_cell_angle_beta   89.923
_cell_angle_gamma   60.050
_symmetry_Int_Tables_number   1
_cell_volume   272.790
_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  0.169  0.168  0.448  1.0
  Li  Li1  1  0.168  0.665  0.449  1.0
  Li  Li2  1  0.665  0.167  0.448  1.0
  Li  Li3  1  0.337  0.832  0.948  1.0
  Li  Li4  1  0.834  0.333  0.948  1.0
  Li  Li5  1  0.832  0.832  0.948  1.0
  Fe  Fe6  1  0.334  0.332  0.986  1.0
  Fe  Fe7  1  0.666  0.668  0.485  1.0
  Ni  Ni8  1  0.169  0.170  0.713  1.0
  Ni  Ni9  1  0.169  0.662  0.714  1.0
  Ni  Ni10  1  0.662  0.169  0.713  1.0
  Ni  Ni11  1  0.337  0.831  0.214  1.0
  Ni  Ni12  1  0.830  0.338  0.214  1.0
  Ni  Ni13  1  0.830  0.831  0.214  1.0
  O  O14  1  0.996  0.996  0.312  1.0
  O  O15  1  0.998  0.003  0.811  1.0
  O  O16  1  0.167  0.164  0.089  1.0
  O  O17  1  0.033  0.483  0.853  1.0
  O  O18  1  0.167  0.668  0.088  1.0
  O  O19  1  0.335  0.331  0.606  1.0
  O  O20  1  0.482  0.034  0.851  1.0
  O  O21  1  0.484  0.482  0.853  1.0
  O  O22  1  0.331  0.835  0.588  1.0
  O  O23  1  0.671  0.161  0.088  1.0
  O  O24  1  0.516  0.518  0.353  1.0
  O  O25  1  0.668  0.672  0.107  1.0
  O  O26  1  0.516  0.968  0.352  1.0
  O  O27  1  0.837  0.330  0.588  1.0
  O  O28  1  0.965  0.521  0.351  1.0
  O  O29  1  0.834  0.835  0.589  1.0
[/CIF]
.