The material described by Li3Mn3CoO8 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 corners with two equivalent Mn(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the second Li site, Li(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-50°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) 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 MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-56°. Co(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. There are six inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form distorted OLi2Mn2Co trigonal bipyramids that share corners with two equivalent O(4)Li2Mn2Co square pyramids, corners with five equivalent O(2)Li2Mn2Co square pyramids, edges with two equivalent O(6)Li3Mn3 octahedra, and edges with two equivalent O(4)Li2Mn2Co square pyramids. In the second O site, O(6) is bonded to one Li(2), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form edge-sharing OLi3Mn3 octahedra. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom. In the fourth O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi2Mn2Co square pyramids that share corners with two equivalent O(4)Li2Mn2Co square pyramids, corners with five equivalent O(5)Li2Mn2Co trigonal bipyramids, edges with two equivalent O(6)Li3Mn3 octahedra, and edges with two equivalent O(4)Li2Mn2Co square pyramids. In the fifth O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(2)Li2Mn2Co square pyramid,  a cornercorner with one O(4)Li2Mn2Co square pyramid,  a cornercorner with one O(5)Li2Mn2Co trigonal bipyramid, edges with two equivalent O(6)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(4)Li2Mn2Co square pyramid, and  an edgeedge with one O(5)Li2Mn2Co trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.912
_cell_length_b   5.912
_cell_length_c   9.536
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.590
_symmetry_Int_Tables_number   1
_cell_volume   283.923
_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  0.349  0.176  0.943  1.0
  Li  Li1  1  0.824  0.651  0.943  1.0
  Li  Li2  1  0.826  0.174  0.944  1.0
  Li  Li3  1  0.174  0.826  0.444  1.0
  Li  Li4  1  0.176  0.349  0.443  1.0
  Li  Li5  1  0.651  0.824  0.443  1.0
  Mn  Mn6  1  0.335  0.167  0.214  1.0
  Mn  Mn7  1  0.833  0.665  0.214  1.0
  Mn  Mn8  1  0.832  0.168  0.215  1.0
  Mn  Mn9  1  0.168  0.832  0.715  1.0
  Mn  Mn10  1  0.167  0.335  0.714  1.0
  Mn  Mn11  1  0.665  0.833  0.714  1.0
  Co  Co12  1  0.665  0.335  0.497  1.0
  Co  Co13  1  0.335  0.665  0.997  1.0
  O  O14  1  0.312  0.162  0.603  1.0
  O  O15  1  0.517  0.483  0.333  1.0
  O  O16  1  0.651  0.349  0.095  1.0
  O  O17  1  0.512  0.033  0.335  1.0
  O  O18  1  0.839  0.688  0.603  1.0
  O  O19  1  0.967  0.488  0.335  1.0
  O  O20  1  0.843  0.157  0.599  1.0
  O  O21  1  0.157  0.843  0.099  1.0
  O  O22  1  0.033  0.512  0.835  1.0
  O  O23  1  0.349  0.651  0.595  1.0
  O  O24  1  0.162  0.312  0.103  1.0
  O  O25  1  0.016  0.984  0.328  1.0
  O  O26  1  0.984  0.016  0.828  1.0
  O  O27  1  0.488  0.967  0.835  1.0
  O  O28  1  0.483  0.517  0.833  1.0
  O  O29  1  0.688  0.839  0.103  1.0
[/CIF]
.
The material described by Li3Mn3CoO8 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 corners with two equivalent Mn(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the second Li site, Li(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-50°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) 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 MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-56°. Co(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. There are six inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form distorted OLi2Mn2Co trigonal bipyramids that share corners with two equivalent O(4)Li2Mn2Co square pyramids, corners with five equivalent O(2)Li2Mn2Co square pyramids, edges with two equivalent O(6)Li3Mn3 octahedra, and edges with two equivalent O(4)Li2Mn2Co square pyramids. In the second O site, O(6) is bonded to one Li(2), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form edge-sharing OLi3Mn3 octahedra. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom. In the fourth O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi2Mn2Co square pyramids that share corners with two equivalent O(4)Li2Mn2Co square pyramids, corners with five equivalent O(5)Li2Mn2Co trigonal bipyramids, edges with two equivalent O(6)Li3Mn3 octahedra, and edges with two equivalent O(4)Li2Mn2Co square pyramids. In the fifth O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(2)Li2Mn2Co square pyramid,  a cornercorner with one O(4)Li2Mn2Co square pyramid,  a cornercorner with one O(5)Li2Mn2Co trigonal bipyramid, edges with two equivalent O(6)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(4)Li2Mn2Co square pyramid, and  an edgeedge with one O(5)Li2Mn2Co trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.912
_cell_length_b   5.912
_cell_length_c   9.536
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.590
_symmetry_Int_Tables_number   1
_cell_volume   283.923
_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  0.349  0.176  0.943  1.0
  Li  Li1  1  0.824  0.651  0.943  1.0
  Li  Li2  1  0.826  0.174  0.944  1.0
  Li  Li3  1  0.174  0.826  0.444  1.0
  Li  Li4  1  0.176  0.349  0.443  1.0
  Li  Li5  1  0.651  0.824  0.443  1.0
  Mn  Mn6  1  0.335  0.167  0.214  1.0
  Mn  Mn7  1  0.833  0.665  0.214  1.0
  Mn  Mn8  1  0.832  0.168  0.215  1.0
  Mn  Mn9  1  0.168  0.832  0.715  1.0
  Mn  Mn10  1  0.167  0.335  0.714  1.0
  Mn  Mn11  1  0.665  0.833  0.714  1.0
  Co  Co12  1  0.665  0.335  0.497  1.0
  Co  Co13  1  0.335  0.665  0.997  1.0
  O  O14  1  0.312  0.162  0.603  1.0
  O  O15  1  0.517  0.483  0.333  1.0
  O  O16  1  0.651  0.349  0.095  1.0
  O  O17  1  0.512  0.033  0.335  1.0
  O  O18  1  0.839  0.688  0.603  1.0
  O  O19  1  0.967  0.488  0.335  1.0
  O  O20  1  0.843  0.157  0.599  1.0
  O  O21  1  0.157  0.843  0.099  1.0
  O  O22  1  0.033  0.512  0.835  1.0
  O  O23  1  0.349  0.651  0.595  1.0
  O  O24  1  0.162  0.312  0.103  1.0
  O  O25  1  0.016  0.984  0.328  1.0
  O  O26  1  0.984  0.016  0.828  1.0
  O  O27  1  0.488  0.967  0.835  1.0
  O  O28  1  0.483  0.517  0.833  1.0
  O  O29  1  0.688  0.839  0.103  1.0
[/CIF]
.