The material described by Li3Mn3CoO8 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(10), one O(11), one O(16), one O(2), one O(3), and one O(5) atom to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(15), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the fourth Li site, Li(4) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fifth Li site, Li(5) is bonded to one O(10), one O(11), one O(14), one O(2), one O(3), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the sixth Li site, Li(6) is bonded to one O(1), one O(12), one O(13), one O(4), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(14), one O(2), one O(4), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second Mn site, Mn(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(15), one O(3), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(11), one O(13), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)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 4-15°. In the fifth Mn site, Mn(5) is bonded to one O(14), one O(16), one O(2), one O(3), one O(5), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(16), one O(2), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(14), one O(16), one O(5), and one O(7) atom to form CoO6 octahedra that share  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the second Co site, Co(2) is bonded to one O(12), one O(13), one O(15), one O(6), one O(8), and one O(9) atom to form CoO6 octahedra that share  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(6), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(5)Li2Mn2Co square pyramid,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(7)Li2Mn2Co square pyramid,  an edgeedge with one O(8)Li2Mn2Co square pyramid, edges with two equivalent O(13)Li2Mn2Co square pyramids, and edges with two equivalent O(15)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 2-14°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(5), one Mn(1), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(5)Li2Mn2Co square pyramid,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(7)Li2Mn2Co square pyramid,  an edgeedge with one O(8)Li2Mn2Co square pyramid, edges with two equivalent O(10)Li2Mn2Co square pyramids, edges with two equivalent O(14)Li2Mn2Co square pyramids, and edges with two equivalent O(16)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 1-8°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(13)Li2Mn2Co square pyramid,  an edgeedge with one O(14)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid, edges with two equivalent O(11)Li2Mn2Co square pyramids, edges with two equivalent O(5)Li2Mn2Co square pyramids, and edges with two equivalent O(7)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(6), one Mn(1), one Mn(2), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(13)Li2Mn2Co square pyramid,  an edgeedge with one O(14)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid, edges with two equivalent O(12)Li2Mn2Co square pyramids, edges with two equivalent O(6)Li2Mn2Co square pyramids, and edges with two equivalent O(8)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(5), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(11)Li2Mn2Co square pyramid,  a cornercorner with one O(13)Li2Mn2Co square pyramid,  a cornercorner with one O(7)Li2Mn2Co square pyramid, corners with two equivalent O(15)Li2Mn2Co square pyramids, corners with three equivalent O(16)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(14)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co square pyramid. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Mn(2), one Mn(6), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(10)Li2Mn2Co square pyramid,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(14)Li2Mn2Co square pyramid,  a cornercorner with one O(8)Li2Mn2Co square pyramid, corners with two equivalent O(16)Li2Mn2Co square pyramids, corners with three equivalent O(15)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(13)Li2Mn2Co square pyramid, and  an edgeedge with one O(8)Li2Mn2Co square pyramid. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), one Mn(4), one Mn(5), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(11)Li2Mn2Co square pyramid,  a cornercorner with one O(15)Li2Mn2Co square pyramid,  a cornercorner with one O(5)Li2Mn2Co square pyramid, corners with two equivalent O(13)Li2Mn2Co square pyramids, corners with three equivalent O(14)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid, and  an edgeedge with one O(5)Li2Mn2Co square pyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(6), one Mn(1), one Mn(2), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(10)Li2Mn2Co square pyramid,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(16)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with two equivalent O(14)Li2Mn2Co square pyramids, corners with three equivalent O(13)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid, and  an edgeedge with one O(6)Li2Mn2Co square pyramid. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(6), one Mn(3), one Mn(4), and one Co(2) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(5), one Mn(1), one Mn(6), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(14)Li2Mn2Co square pyramid,  a cornercorner with one O(16)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(8)Li2Mn2Co square pyramid, corners with two equivalent O(12)Li2Mn2Co square pyramids, corners with three equivalent O(11)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(14)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid,  an edgeedge with one O(5)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co square pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(5), one Mn(3), one Mn(4), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(13)Li2Mn2Co square pyramid,  a cornercorner with one O(15)Li2Mn2Co square pyramid,  a cornercorner with one O(5)Li2Mn2Co square pyramid,  a cornercorner with one O(7)Li2Mn2Co square pyramid, corners with three equivalent O(10)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(14)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid,  an edgeedge with one O(5)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co square pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(6), one Mn(1), one Mn(6), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(14)Li2Mn2Co square pyramid,  a cornercorner with one O(16)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(8)Li2Mn2Co square pyramid, corners with two equivalent O(10)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(13)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid,  an edgeedge with one O(6)Li2Mn2Co square pyramid, and  an edgeedge with one O(8)Li2Mn2Co square pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(6), one Mn(2), one Mn(4), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(11)Li2Mn2Co square pyramid,  a cornercorner with one O(15)Li2Mn2Co square pyramid,  a cornercorner with one O(5)Li2Mn2Co square pyramid, corners with two equivalent O(7)Li2Mn2Co square pyramids, corners with three equivalent O(8)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid, and  an edgeedge with one O(6)Li2Mn2Co square pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Mn(1), one Mn(5), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(10)Li2Mn2Co square pyramid,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(16)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with two equivalent O(8)Li2Mn2Co square pyramids, corners with three equivalent O(7)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid, and  an edgeedge with one O(5)Li2Mn2Co square pyramid. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(11)Li2Mn2Co square pyramid,  a cornercorner with one O(13)Li2Mn2Co square pyramid,  a cornercorner with one O(7)Li2Mn2Co square pyramid, corners with two equivalent O(5)Li2Mn2Co square pyramids, corners with three equivalent O(6)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(13)Li2Mn2Co square pyramid, and  an edgeedge with one O(8)Li2Mn2Co square pyramid. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(4), one Mn(5), one Mn(6), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(10)Li2Mn2Co square pyramid,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(14)Li2Mn2Co square pyramid,  a cornercorner with one O(8)Li2Mn2Co square pyramid, corners with two equivalent O(6)Li2Mn2Co square pyramids, corners with three equivalent O(5)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(14)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co square pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.920
_cell_length_b   6.028
_cell_length_c   10.127
_cell_angle_alpha   105.208
_cell_angle_beta   88.622
_cell_angle_gamma   59.677
_symmetry_Int_Tables_number   1
_cell_volume   295.648
_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  0.975  0.500  0.989  1.0
  Li  Li1  1  0.541  0.507  0.527  1.0
  Li  Li2  1  0.744  0.497  0.251  1.0
  Li  Li3  1  0.253  0.507  0.751  1.0
  Li  Li4  1  0.479  0.500  0.013  1.0
  Li  Li5  1  0.022  0.489  0.480  1.0
  Mn  Mn6  1  0.254  0.016  0.752  1.0
  Mn  Mn7  1  0.012  0.993  0.498  1.0
  Mn  Mn8  1  0.249  0.986  0.247  1.0
  Mn  Mn9  1  0.744  0.991  0.249  1.0
  Mn  Mn10  1  0.492  0.001  1.000  1.0
  Mn  Mn11  1  0.755  0.011  0.751  1.0
  Co  Co12  1  0.995  0.001  1.000  1.0
  Co  Co13  1  0.503  0.000  0.500  1.0
  O  O14  1  0.901  0.229  0.374  1.0
  O  O15  1  0.345  0.256  0.869  1.0
  O  O16  1  0.592  0.744  0.129  1.0
  O  O17  1  0.159  0.774  0.628  1.0
  O  O18  1  0.130  0.202  0.119  1.0
  O  O19  1  0.665  0.214  0.619  1.0
  O  O20  1  0.641  0.199  0.115  1.0
  O  O21  1  0.175  0.220  0.622  1.0
  O  O22  1  0.385  0.194  0.361  1.0
  O  O23  1  0.898  0.213  0.871  1.0
  O  O24  1  0.100  0.791  0.129  1.0
  O  O25  1  0.611  0.802  0.636  1.0
  O  O26  1  0.835  0.778  0.380  1.0
  O  O27  1  0.344  0.802  0.881  1.0
  O  O28  1  0.349  0.780  0.374  1.0
  O  O29  1  0.854  0.803  0.883  1.0
[/CIF]
.
The material described by Li3Mn3CoO8 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(10), one O(11), one O(16), one O(2), one O(3), and one O(5) atom to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(15), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the fourth Li site, Li(4) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fifth Li site, Li(5) is bonded to one O(10), one O(11), one O(14), one O(2), one O(3), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the sixth Li site, Li(6) is bonded to one O(1), one O(12), one O(13), one O(4), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(14), one O(2), one O(4), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second Mn site, Mn(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(15), one O(3), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(11), one O(13), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)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 4-15°. In the fifth Mn site, Mn(5) is bonded to one O(14), one O(16), one O(2), one O(3), one O(5), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(16), one O(2), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(14), one O(16), one O(5), and one O(7) atom to form CoO6 octahedra that share  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the second Co site, Co(2) is bonded to one O(12), one O(13), one O(15), one O(6), one O(8), and one O(9) atom to form CoO6 octahedra that share  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(6), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(5)Li2Mn2Co square pyramid,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(7)Li2Mn2Co square pyramid,  an edgeedge with one O(8)Li2Mn2Co square pyramid, edges with two equivalent O(13)Li2Mn2Co square pyramids, and edges with two equivalent O(15)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 2-14°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(5), one Mn(1), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(5)Li2Mn2Co square pyramid,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(7)Li2Mn2Co square pyramid,  an edgeedge with one O(8)Li2Mn2Co square pyramid, edges with two equivalent O(10)Li2Mn2Co square pyramids, edges with two equivalent O(14)Li2Mn2Co square pyramids, and edges with two equivalent O(16)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 1-8°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(13)Li2Mn2Co square pyramid,  an edgeedge with one O(14)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid, edges with two equivalent O(11)Li2Mn2Co square pyramids, edges with two equivalent O(5)Li2Mn2Co square pyramids, and edges with two equivalent O(7)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(6), one Mn(1), one Mn(2), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(13)Li2Mn2Co square pyramid,  an edgeedge with one O(14)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid, edges with two equivalent O(12)Li2Mn2Co square pyramids, edges with two equivalent O(6)Li2Mn2Co square pyramids, and edges with two equivalent O(8)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(5), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(11)Li2Mn2Co square pyramid,  a cornercorner with one O(13)Li2Mn2Co square pyramid,  a cornercorner with one O(7)Li2Mn2Co square pyramid, corners with two equivalent O(15)Li2Mn2Co square pyramids, corners with three equivalent O(16)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(14)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co square pyramid. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Mn(2), one Mn(6), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(10)Li2Mn2Co square pyramid,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(14)Li2Mn2Co square pyramid,  a cornercorner with one O(8)Li2Mn2Co square pyramid, corners with two equivalent O(16)Li2Mn2Co square pyramids, corners with three equivalent O(15)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(13)Li2Mn2Co square pyramid, and  an edgeedge with one O(8)Li2Mn2Co square pyramid. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), one Mn(4), one Mn(5), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(11)Li2Mn2Co square pyramid,  a cornercorner with one O(15)Li2Mn2Co square pyramid,  a cornercorner with one O(5)Li2Mn2Co square pyramid, corners with two equivalent O(13)Li2Mn2Co square pyramids, corners with three equivalent O(14)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid, and  an edgeedge with one O(5)Li2Mn2Co square pyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(6), one Mn(1), one Mn(2), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(10)Li2Mn2Co square pyramid,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(16)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with two equivalent O(14)Li2Mn2Co square pyramids, corners with three equivalent O(13)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid, and  an edgeedge with one O(6)Li2Mn2Co square pyramid. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(6), one Mn(3), one Mn(4), and one Co(2) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(5), one Mn(1), one Mn(6), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(14)Li2Mn2Co square pyramid,  a cornercorner with one O(16)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(8)Li2Mn2Co square pyramid, corners with two equivalent O(12)Li2Mn2Co square pyramids, corners with three equivalent O(11)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(14)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid,  an edgeedge with one O(5)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co square pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(5), one Mn(3), one Mn(4), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(13)Li2Mn2Co square pyramid,  a cornercorner with one O(15)Li2Mn2Co square pyramid,  a cornercorner with one O(5)Li2Mn2Co square pyramid,  a cornercorner with one O(7)Li2Mn2Co square pyramid, corners with three equivalent O(10)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(14)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid,  an edgeedge with one O(5)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co square pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(6), one Mn(1), one Mn(6), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(14)Li2Mn2Co square pyramid,  a cornercorner with one O(16)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(8)Li2Mn2Co square pyramid, corners with two equivalent O(10)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(13)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid,  an edgeedge with one O(6)Li2Mn2Co square pyramid, and  an edgeedge with one O(8)Li2Mn2Co square pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(6), one Mn(2), one Mn(4), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(11)Li2Mn2Co square pyramid,  a cornercorner with one O(15)Li2Mn2Co square pyramid,  a cornercorner with one O(5)Li2Mn2Co square pyramid, corners with two equivalent O(7)Li2Mn2Co square pyramids, corners with three equivalent O(8)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(15)Li2Mn2Co square pyramid, and  an edgeedge with one O(6)Li2Mn2Co square pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Mn(1), one Mn(5), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(10)Li2Mn2Co square pyramid,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(16)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with two equivalent O(8)Li2Mn2Co square pyramids, corners with three equivalent O(7)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(16)Li2Mn2Co square pyramid, and  an edgeedge with one O(5)Li2Mn2Co square pyramid. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(11)Li2Mn2Co square pyramid,  a cornercorner with one O(13)Li2Mn2Co square pyramid,  a cornercorner with one O(7)Li2Mn2Co square pyramid, corners with two equivalent O(5)Li2Mn2Co square pyramids, corners with three equivalent O(6)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Co square pyramid,  an edgeedge with one O(13)Li2Mn2Co square pyramid, and  an edgeedge with one O(8)Li2Mn2Co square pyramid. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(4), one Mn(5), one Mn(6), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(10)Li2Mn2Co square pyramid,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(14)Li2Mn2Co square pyramid,  a cornercorner with one O(8)Li2Mn2Co square pyramid, corners with two equivalent O(6)Li2Mn2Co square pyramids, corners with three equivalent O(5)Li2Mn2Co square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(10)Li2Mn2Co square pyramid,  an edgeedge with one O(11)Li2Mn2Co square pyramid,  an edgeedge with one O(14)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co square pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.920
_cell_length_b   6.028
_cell_length_c   10.127
_cell_angle_alpha   105.208
_cell_angle_beta   88.622
_cell_angle_gamma   59.677
_symmetry_Int_Tables_number   1
_cell_volume   295.648
_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  0.975  0.500  0.989  1.0
  Li  Li1  1  0.541  0.507  0.527  1.0
  Li  Li2  1  0.744  0.497  0.251  1.0
  Li  Li3  1  0.253  0.507  0.751  1.0
  Li  Li4  1  0.479  0.500  0.013  1.0
  Li  Li5  1  0.022  0.489  0.480  1.0
  Mn  Mn6  1  0.254  0.016  0.752  1.0
  Mn  Mn7  1  0.012  0.993  0.498  1.0
  Mn  Mn8  1  0.249  0.986  0.247  1.0
  Mn  Mn9  1  0.744  0.991  0.249  1.0
  Mn  Mn10  1  0.492  0.001  1.000  1.0
  Mn  Mn11  1  0.755  0.011  0.751  1.0
  Co  Co12  1  0.995  0.001  1.000  1.0
  Co  Co13  1  0.503  0.000  0.500  1.0
  O  O14  1  0.901  0.229  0.374  1.0
  O  O15  1  0.345  0.256  0.869  1.0
  O  O16  1  0.592  0.744  0.129  1.0
  O  O17  1  0.159  0.774  0.628  1.0
  O  O18  1  0.130  0.202  0.119  1.0
  O  O19  1  0.665  0.214  0.619  1.0
  O  O20  1  0.641  0.199  0.115  1.0
  O  O21  1  0.175  0.220  0.622  1.0
  O  O22  1  0.385  0.194  0.361  1.0
  O  O23  1  0.898  0.213  0.871  1.0
  O  O24  1  0.100  0.791  0.129  1.0
  O  O25  1  0.611  0.802  0.636  1.0
  O  O26  1  0.835  0.778  0.380  1.0
  O  O27  1  0.344  0.802  0.881  1.0
  O  O28  1  0.349  0.780  0.374  1.0
  O  O29  1  0.854  0.803  0.883  1.0
[/CIF]
.