The crystal structure described by Li2Mn2NiO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Li site, Li(2) is bonded to one O(3), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(8), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(9), and two equivalent O(7) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Mn site, Mn(3) is bonded to one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(5) atoms to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(3), one Mn(2), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid,  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(2)Li2MnNi2 square pyramid, corners with two equivalent O(7)Li2Mn3 square pyramids, corners with two equivalent O(5)Li2MnNi2 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(5)Li2MnNi2 square pyramid, and edges with two equivalent O(2)Li2MnNi2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Mn(1), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(2)Li2MnNi2 square pyramid, corners with three equivalent O(6)Li2Mn3 square pyramids, corners with three equivalent O(5)Li2MnNi2 square pyramids,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, edges with two equivalent O(4)Li2Mn2Ni square pyramids, and edges with two equivalent O(1)Li2MnNi2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(5)Li2MnNi2 square pyramid, corners with two equivalent O(8)Li2Mn2Ni square pyramids, corners with two equivalent O(7)Li2Mn3 square pyramids, corners with three equivalent O(9)Li2Mn2Ni square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(2)Li2MnNi2 square pyramid,  an edgeedge with one O(5)Li2MnNi2 square pyramid, and edges with two equivalent O(6)Li2Mn3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Ni(1) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(9)Li2Mn2Ni square pyramid,  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(2)Li2MnNi2 square pyramid, corners with two equivalent O(6)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2Mn3 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid, and edges with two equivalent O(2)Li2MnNi2 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Mn(3), and two equivalent Ni(2) atoms to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid, corners with two equivalent O(6)Li2Mn3 square pyramids, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with three equivalent O(2)Li2MnNi2 square pyramids,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(5)Li2MnNi2 square pyramid, edges with two equivalent O(8)Li2Mn2Ni square pyramids, and edges with two equivalent O(9)Li2Mn2Ni square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(3), and two equivalent Mn(1) atoms to form OLi2Mn3 square pyramids that share  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(9)Li2Mn2Ni square pyramid, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(5)Li2MnNi2 square pyramids, corners with three equivalent O(2)Li2MnNi2 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, edges with two equivalent O(8)Li2Mn2Ni square pyramids, and edges with two equivalent O(3)Li2Mn3 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mn(3), and two equivalent Mn(2) atoms to form OLi2Mn3 square pyramids that share  a cornercorner with one O(8)Li2Mn2Ni square pyramid, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(9)Li2Mn2Ni square pyramids, corners with two equivalent O(3)Li2Mn3 square pyramids, corners with two equivalent O(1)Li2MnNi2 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(2)Li2MnNi2 square pyramid, and  an edgeedge with one O(5)Li2MnNi2 square pyramid. In the eighth O site, O(8) is bonded to two equivalent Li(2), one Mn(1), one Mn(3), and one Ni(2) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(6)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid,  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(5)Li2MnNi2 square pyramid, corners with two equivalent O(9)Li2Mn2Ni square pyramids, corners with two equivalent O(3)Li2Mn3 square pyramids,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2MnNi2 square pyramid, edges with two equivalent O(6)Li2Mn3 square pyramids, and edges with two equivalent O(5)Li2MnNi2 square pyramids. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Ni(2) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(6)Li2Mn3 square pyramid, corners with two equivalent O(8)Li2Mn2Ni square pyramids, corners with two equivalent O(7)Li2Mn3 square pyramids, corners with three equivalent O(3)Li2Mn3 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(2)Li2MnNi2 square pyramid, and edges with two equivalent O(5)Li2MnNi2 square pyramids. is represented by the CIF file [CIF]
data_Li2Mn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.595
_cell_length_b   6.645
_cell_length_c   8.338
_cell_angle_alpha   70.037
_cell_angle_beta   70.801
_cell_angle_gamma   82.853
_symmetry_Int_Tables_number   1
_cell_volume   324.316
_cell_formula_units_Z   3
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  0.680  1.000  0.833  1.0
  Li  Li1  1  0.679  0.336  0.496  1.0
  Li  Li2  1  0.000  0.335  0.165  1.0
  Li  Li3  1  1.000  0.665  0.835  1.0
  Li  Li4  1  0.320  0.000  0.167  1.0
  Li  Li5  1  0.321  0.664  0.504  1.0
  Mn  Mn6  1  0.673  0.997  0.331  1.0
  Mn  Mn7  1  0.669  0.335  0.999  1.0
  Mn  Mn8  1  0.331  0.665  0.001  1.0
  Mn  Mn9  1  0.327  0.003  0.669  1.0
  Mn  Mn10  1  0.675  0.665  0.665  1.0
  Mn  Mn11  1  0.325  0.335  0.335  1.0
  Ni  Ni12  1  0.000  0.000  0.000  1.0
  Ni  Ni13  1  0.004  0.330  0.668  1.0
  Ni  Ni14  1  0.996  0.670  0.332  1.0
  O  O15  1  0.036  0.668  0.074  1.0
  O  O16  1  0.027  0.003  0.752  1.0
  O  O17  1  0.350  0.693  0.753  1.0
  O  O18  1  0.973  0.997  0.248  1.0
  O  O19  1  0.964  0.332  0.926  1.0
  O  O20  1  0.341  0.971  0.907  1.0
  O  O21  1  0.026  0.345  0.409  1.0
  O  O22  1  0.354  0.018  0.422  1.0
  O  O23  1  0.347  0.351  0.094  1.0
  O  O24  1  0.661  0.686  0.434  1.0
  O  O25  1  0.659  0.029  0.093  1.0
  O  O26  1  0.671  0.355  0.761  1.0
  O  O27  1  0.974  0.655  0.591  1.0
  O  O28  1  0.339  0.314  0.566  1.0
  O  O29  1  0.329  0.645  0.239  1.0
  O  O30  1  0.646  0.982  0.578  1.0
  O  O31  1  0.650  0.307  0.247  1.0
  O  O32  1  0.653  0.649  0.906  1.0
[/CIF]
.
The crystal structure described by Li2Mn2NiO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Li site, Li(2) is bonded to one O(3), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(8), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(9), and two equivalent O(7) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Mn site, Mn(3) is bonded to one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(5) atoms to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(3), one Mn(2), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid,  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(2)Li2MnNi2 square pyramid, corners with two equivalent O(7)Li2Mn3 square pyramids, corners with two equivalent O(5)Li2MnNi2 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(5)Li2MnNi2 square pyramid, and edges with two equivalent O(2)Li2MnNi2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Mn(1), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(2)Li2MnNi2 square pyramid, corners with three equivalent O(6)Li2Mn3 square pyramids, corners with three equivalent O(5)Li2MnNi2 square pyramids,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, edges with two equivalent O(4)Li2Mn2Ni square pyramids, and edges with two equivalent O(1)Li2MnNi2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(5)Li2MnNi2 square pyramid, corners with two equivalent O(8)Li2Mn2Ni square pyramids, corners with two equivalent O(7)Li2Mn3 square pyramids, corners with three equivalent O(9)Li2Mn2Ni square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(2)Li2MnNi2 square pyramid,  an edgeedge with one O(5)Li2MnNi2 square pyramid, and edges with two equivalent O(6)Li2Mn3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Ni(1) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(9)Li2Mn2Ni square pyramid,  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(2)Li2MnNi2 square pyramid, corners with two equivalent O(6)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2Mn3 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid, and edges with two equivalent O(2)Li2MnNi2 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Mn(3), and two equivalent Ni(2) atoms to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid, corners with two equivalent O(6)Li2Mn3 square pyramids, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with three equivalent O(2)Li2MnNi2 square pyramids,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(5)Li2MnNi2 square pyramid, edges with two equivalent O(8)Li2Mn2Ni square pyramids, and edges with two equivalent O(9)Li2Mn2Ni square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(3), and two equivalent Mn(1) atoms to form OLi2Mn3 square pyramids that share  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(9)Li2Mn2Ni square pyramid, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(5)Li2MnNi2 square pyramids, corners with three equivalent O(2)Li2MnNi2 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, edges with two equivalent O(8)Li2Mn2Ni square pyramids, and edges with two equivalent O(3)Li2Mn3 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mn(3), and two equivalent Mn(2) atoms to form OLi2Mn3 square pyramids that share  a cornercorner with one O(8)Li2Mn2Ni square pyramid, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(9)Li2Mn2Ni square pyramids, corners with two equivalent O(3)Li2Mn3 square pyramids, corners with two equivalent O(1)Li2MnNi2 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(2)Li2MnNi2 square pyramid, and  an edgeedge with one O(5)Li2MnNi2 square pyramid. In the eighth O site, O(8) is bonded to two equivalent Li(2), one Mn(1), one Mn(3), and one Ni(2) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(6)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid,  a cornercorner with one O(1)Li2MnNi2 square pyramid,  a cornercorner with one O(5)Li2MnNi2 square pyramid, corners with two equivalent O(9)Li2Mn2Ni square pyramids, corners with two equivalent O(3)Li2Mn3 square pyramids,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)Li2Mn2Ni square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2MnNi2 square pyramid, edges with two equivalent O(6)Li2Mn3 square pyramids, and edges with two equivalent O(5)Li2MnNi2 square pyramids. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Ni(2) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(6)Li2Mn3 square pyramid, corners with two equivalent O(8)Li2Mn2Ni square pyramids, corners with two equivalent O(7)Li2Mn3 square pyramids, corners with three equivalent O(3)Li2Mn3 square pyramids,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(2)Li2MnNi2 square pyramid, and edges with two equivalent O(5)Li2MnNi2 square pyramids. is represented by the CIF file [CIF]
data_Li2Mn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.595
_cell_length_b   6.645
_cell_length_c   8.338
_cell_angle_alpha   70.037
_cell_angle_beta   70.801
_cell_angle_gamma   82.853
_symmetry_Int_Tables_number   1
_cell_volume   324.316
_cell_formula_units_Z   3
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  0.680  1.000  0.833  1.0
  Li  Li1  1  0.679  0.336  0.496  1.0
  Li  Li2  1  0.000  0.335  0.165  1.0
  Li  Li3  1  1.000  0.665  0.835  1.0
  Li  Li4  1  0.320  0.000  0.167  1.0
  Li  Li5  1  0.321  0.664  0.504  1.0
  Mn  Mn6  1  0.673  0.997  0.331  1.0
  Mn  Mn7  1  0.669  0.335  0.999  1.0
  Mn  Mn8  1  0.331  0.665  0.001  1.0
  Mn  Mn9  1  0.327  0.003  0.669  1.0
  Mn  Mn10  1  0.675  0.665  0.665  1.0
  Mn  Mn11  1  0.325  0.335  0.335  1.0
  Ni  Ni12  1  0.000  0.000  0.000  1.0
  Ni  Ni13  1  0.004  0.330  0.668  1.0
  Ni  Ni14  1  0.996  0.670  0.332  1.0
  O  O15  1  0.036  0.668  0.074  1.0
  O  O16  1  0.027  0.003  0.752  1.0
  O  O17  1  0.350  0.693  0.753  1.0
  O  O18  1  0.973  0.997  0.248  1.0
  O  O19  1  0.964  0.332  0.926  1.0
  O  O20  1  0.341  0.971  0.907  1.0
  O  O21  1  0.026  0.345  0.409  1.0
  O  O22  1  0.354  0.018  0.422  1.0
  O  O23  1  0.347  0.351  0.094  1.0
  O  O24  1  0.661  0.686  0.434  1.0
  O  O25  1  0.659  0.029  0.093  1.0
  O  O26  1  0.671  0.355  0.761  1.0
  O  O27  1  0.974  0.655  0.591  1.0
  O  O28  1  0.339  0.314  0.566  1.0
  O  O29  1  0.329  0.645  0.239  1.0
  O  O30  1  0.646  0.982  0.578  1.0
  O  O31  1  0.650  0.307  0.247  1.0
  O  O32  1  0.653  0.649  0.906  1.0
[/CIF]
.