The crystal structure described by Li3Cr3NiO8 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(2)Li2Cr2Ni square pyramids, edges with four equivalent O(3)Li2Cr2Ni square pyramids, and edges with four equivalent O(4)Li2Cr2Ni square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi2Cr2Ni square pyramids that share  a cornercorner with one O(2)Li2Cr2Ni square pyramid, corners with two equivalent O(3)Li2Cr2Ni square pyramids, corners with six equivalent O(4)Li2Cr2Ni square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra,  an edgeedge with one O(2)Li2Cr2Ni square pyramid,  an edgeedge with one O(4)Li2Cr2Ni square pyramid, and edges with two equivalent O(3)Li2Cr2Ni square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Ni(1) atom to form OLi2Cr2Ni square pyramids that share corners with two equivalent O(2)Li2Cr2Ni square pyramids, corners with two equivalent O(4)Li2Cr2Ni square pyramids, corners with five equivalent O(3)Li2Cr2Ni square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, edges with two equivalent O(2)Li2Cr2Ni square pyramids, and edges with two equivalent O(4)Li2Cr2Ni square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi2Cr2Ni square pyramids that share  a cornercorner with one O(4)Li2Cr2Ni square pyramid, corners with two equivalent O(3)Li2Cr2Ni square pyramids, corners with six equivalent O(2)Li2Cr2Ni square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra,  an edgeedge with one O(2)Li2Cr2Ni square pyramid,  an edgeedge with one O(4)Li2Cr2Ni square pyramid, and edges with two equivalent O(3)Li2Cr2Ni square pyramids. is represented by the CIF card [CIF]
data_Li3Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.838
_cell_length_b   5.852
_cell_length_c   5.918
_cell_angle_alpha   60.460
_cell_angle_beta   60.446
_cell_angle_gamma   60.077
_symmetry_Int_Tables_number   1
_cell_volume   144.005
_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
  Cr  Cr0  1  0.499  0.499  0.999  1.0
  Cr  Cr1  1  0.502  0.000  0.000  1.0
  Cr  Cr2  1  0.998  0.501  0.001  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  1.000  0.500  0.500  1.0
  Li  Li5  1  0.500  1.000  0.500  1.0
  Ni  Ni6  1  0.001  1.000  0.000  1.0
  O  O7  1  0.741  0.743  0.773  1.0
  O  O8  1  0.256  0.257  0.227  1.0
  O  O9  1  0.229  0.229  0.787  1.0
  O  O10  1  0.228  0.757  0.785  1.0
  O  O11  1  0.758  0.228  0.785  1.0
  O  O12  1  0.772  0.772  0.215  1.0
  O  O13  1  0.771  0.243  0.215  1.0
  O  O14  1  0.245  0.771  0.213  1.0
[/CIF]
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The crystal structure described by Li3Cr3NiO8 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(2)Li2Cr2Ni square pyramids, edges with four equivalent O(3)Li2Cr2Ni square pyramids, and edges with four equivalent O(4)Li2Cr2Ni square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi2Cr2Ni square pyramids that share  a cornercorner with one O(2)Li2Cr2Ni square pyramid, corners with two equivalent O(3)Li2Cr2Ni square pyramids, corners with six equivalent O(4)Li2Cr2Ni square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra,  an edgeedge with one O(2)Li2Cr2Ni square pyramid,  an edgeedge with one O(4)Li2Cr2Ni square pyramid, and edges with two equivalent O(3)Li2Cr2Ni square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Ni(1) atom to form OLi2Cr2Ni square pyramids that share corners with two equivalent O(2)Li2Cr2Ni square pyramids, corners with two equivalent O(4)Li2Cr2Ni square pyramids, corners with five equivalent O(3)Li2Cr2Ni square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, edges with two equivalent O(2)Li2Cr2Ni square pyramids, and edges with two equivalent O(4)Li2Cr2Ni square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi2Cr2Ni square pyramids that share  a cornercorner with one O(4)Li2Cr2Ni square pyramid, corners with two equivalent O(3)Li2Cr2Ni square pyramids, corners with six equivalent O(2)Li2Cr2Ni square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra,  an edgeedge with one O(2)Li2Cr2Ni square pyramid,  an edgeedge with one O(4)Li2Cr2Ni square pyramid, and edges with two equivalent O(3)Li2Cr2Ni square pyramids. is represented by the CIF card [CIF]
data_Li3Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.838
_cell_length_b   5.852
_cell_length_c   5.918
_cell_angle_alpha   60.460
_cell_angle_beta   60.446
_cell_angle_gamma   60.077
_symmetry_Int_Tables_number   1
_cell_volume   144.005
_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
  Cr  Cr0  1  0.499  0.499  0.999  1.0
  Cr  Cr1  1  0.502  0.000  0.000  1.0
  Cr  Cr2  1  0.998  0.501  0.001  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  1.000  0.500  0.500  1.0
  Li  Li5  1  0.500  1.000  0.500  1.0
  Ni  Ni6  1  0.001  1.000  0.000  1.0
  O  O7  1  0.741  0.743  0.773  1.0
  O  O8  1  0.256  0.257  0.227  1.0
  O  O9  1  0.229  0.229  0.787  1.0
  O  O10  1  0.228  0.757  0.785  1.0
  O  O11  1  0.758  0.228  0.785  1.0
  O  O12  1  0.772  0.772  0.215  1.0
  O  O13  1  0.771  0.243  0.215  1.0
  O  O14  1  0.245  0.771  0.213  1.0
[/CIF]
.