The material described by Li6Co3Ni5O16 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(13), one O(16), one O(4), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-46°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(16), one O(4), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Co(3)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-53°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(14), one O(16), one O(4), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-53°. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(15), one O(3), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-51°. In the fifth Li site, Li(5) is bonded to one O(1), one O(12), one O(15), one O(2), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-51°. In the sixth Li site, Li(6) is bonded to one O(12), one O(15), one O(2), one O(3), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(15), one O(2), one O(3), one O(4), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the second Co site, Co(2) is bonded to one O(1), one O(11), one O(12), one O(16), one O(5), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-53°. In the third Co site, Co(3) is bonded to one O(1), one O(12), one O(13), one O(16), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second Ni site, Ni(2) is bonded to one O(14), one O(15), one O(2), one O(4), one O(6), and one O(7) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. In the third Ni site, Ni(3) is bonded to one O(10), one O(14), one O(15), one O(3), one O(4), and one O(6) atom to form distorted NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(13), one O(14), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(12), one O(13), one O(16), one O(5), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(4), one Li(5), one Co(2), one Co(3), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(5), one Li(6), one Co(1), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(8)Li2CoNi2 square pyramids,  a cornercorner with one O(10)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(14)Li2Ni3 trigonal bipyramid, corners with two equivalent O(7)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(15)Li3CoNi2 octahedra,  an edgeedge with one O(3)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2Ni3 square pyramid, and  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(4), one Li(6), one Co(1), one Ni(1), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(14)Li2Ni3 trigonal bipyramid, corners with two equivalent O(10)Li2CoNi2 trigonal bipyramids, corners with three equivalent O(5)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(15)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(8)Li2CoNi2 square pyramid, and  an edgeedge with one O(6)Li2Ni3 square pyramid. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(1), one Ni(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Co(2), one Ni(1), and one Ni(5) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(9)Li2Co2Ni square pyramid,  a cornercorner with one O(13)Li2CoNi2 square pyramid,  a cornercorner with one O(8)Li2CoNi2 square pyramid, corners with two equivalent O(11)Li2CoNi2 square pyramids, corners with three equivalent O(3)Li2CoNi2 square pyramids,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(8)Li2CoNi2 square pyramid, and  an edgeedge with one O(6)Li2Ni3 square pyramid. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(10)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, corners with two equivalent O(14)Li2Ni3 trigonal bipyramids, edges with two equivalent O(15)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(3)Li2CoNi2 square pyramid,  an edgeedge with one O(8)Li2CoNi2 square pyramid, and  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(1), one Ni(2), and one Ni(4) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2Ni3 square pyramid, corners with two equivalent O(2)Li2CoNi2 square pyramids, corners with three equivalent O(13)Li2CoNi2 square pyramids,  a cornercorner with one O(10)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(14)Li2Ni3 trigonal bipyramid,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(9)Li2Co2Ni square pyramid,  an edgeedge with one O(11)Li2CoNi2 square pyramid,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one Co(3), one Ni(1), and one Ni(5) atom to form distorted OLi2CoNi2 square pyramids that share  a cornercorner with one O(9)Li2Co2Ni square pyramid,  a cornercorner with one O(11)Li2CoNi2 square pyramid, corners with two equivalent O(13)Li2CoNi2 square pyramids, corners with three equivalent O(2)Li2CoNi2 square pyramids,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(3)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2Ni3 square pyramid, and  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Co(2), one Co(3), and one Ni(4) atom to form OLi2Co2Ni square pyramids that share  a cornercorner with one O(11)Li2CoNi2 square pyramid,  a cornercorner with one O(13)Li2CoNi2 square pyramid,  a cornercorner with one O(8)Li2CoNi2 square pyramid,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid, corners with three equivalent O(14)Li2Ni3 trigonal bipyramids, edges with two equivalent O(16)Li3Co2Ni octahedra,  an edgeedge with one O(11)Li2CoNi2 square pyramid,  an edgeedge with one O(13)Li2CoNi2 square pyramid,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Co(1), one Ni(3), and one Ni(4) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2Ni3 square pyramid, corners with two equivalent O(3)Li2CoNi2 square pyramids, corners with three equivalent O(11)Li2CoNi2 square pyramids,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(14)Li2Ni3 trigonal bipyramid,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(9)Li2Co2Ni square pyramid,  an edgeedge with one O(13)Li2CoNi2 square pyramid,  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Co(2), one Ni(4), and one Ni(5) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(9)Li2Co2Ni square pyramid,  a cornercorner with one O(13)Li2CoNi2 square pyramid,  a cornercorner with one O(8)Li2CoNi2 square pyramid, corners with two equivalent O(5)Li2CoNi2 trigonal bipyramids, corners with three equivalent O(10)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(16)Li3Co2Ni octahedra,  an edgeedge with one O(9)Li2Co2Ni square pyramid,  an edgeedge with one O(13)Li2CoNi2 square pyramid,  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Co(2), one Co(3), and one Ni(5) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(2), one Co(3), one Ni(4), and one Ni(5) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(9)Li2Co2Ni square pyramid,  a cornercorner with one O(11)Li2CoNi2 square pyramid, corners with two equivalent O(8)Li2CoNi2 square pyramids,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid, corners with three equivalent O(7)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(16)Li3Co2Ni octahedra,  an edgeedge with one O(9)Li2Co2Ni square pyramid,  an edgeedge with one O(11)Li2CoNi2 square pyramid,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(3), one Ni(2), one Ni(3), and one Ni(4) atom to form distorted OLi2Ni3 trigonal bipyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(3)Li2CoNi2 square pyramid, corners with two equivalent O(6)Li2Ni3 square pyramids, corners with three equivalent O(9)Li2Co2Ni square pyramids,  a cornercorner with one O(10)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(11)Li2CoNi2 square pyramid,  an edgeedge with one O(13)Li2CoNi2 square pyramid,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(4), one Li(5), one Li(6), one Co(1), one Ni(2), and one Ni(3) atom to form OLi3CoNi2 octahedra that share  an edgeedge with one O(8)Li2CoNi2 square pyramid, edges with two equivalent O(2)Li2CoNi2 square pyramids, edges with two equivalent O(3)Li2CoNi2 square pyramids, edges with two equivalent O(6)Li2Ni3 square pyramids,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Co(3), and one Ni(5) atom to form OLi3Co2Ni octahedra that share  an edgeedge with one O(8)Li2CoNi2 square pyramid, edges with two equivalent O(9)Li2Co2Ni square pyramids, edges with two equivalent O(11)Li2CoNi2 square pyramids, edges with two equivalent O(13)Li2CoNi2 square pyramids,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. is represented by the CIF file [CIF]
data_Li6Co3Ni5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.721
_cell_length_b   5.733
_cell_length_c   9.255
_cell_angle_alpha   88.112
_cell_angle_beta   91.547
_cell_angle_gamma   121.645
_symmetry_Int_Tables_number   1
_cell_volume   258.299
_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
  Li  Li0  1  0.831  0.169  0.550  1.0
  Li  Li1  1  0.827  0.665  0.554  1.0
  Li  Li2  1  0.335  0.172  0.554  1.0
  Li  Li3  1  0.660  0.827  0.049  1.0
  Li  Li4  1  0.173  0.341  0.050  1.0
  Li  Li5  1  0.169  0.830  0.053  1.0
  Co  Co6  1  0.835  0.168  0.289  1.0
  Co  Co7  1  0.664  0.830  0.784  1.0
  Co  Co8  1  0.168  0.332  0.787  1.0
  Ni  Ni9  1  0.670  0.332  0.011  1.0
  Ni  Ni10  1  0.831  0.663  0.285  1.0
  Ni  Ni11  1  0.336  0.169  0.286  1.0
  Ni  Ni12  1  0.327  0.674  0.514  1.0
  Ni  Ni13  1  0.169  0.830  0.786  1.0
  O  O14  1  0.852  0.160  0.892  1.0
  O  O15  1  0.972  0.471  0.157  1.0
  O  O16  1  0.530  0.029  0.155  1.0
  O  O17  1  0.673  0.328  0.397  1.0
  O  O18  1  0.842  0.684  0.903  1.0
  O  O19  1  0.520  0.480  0.161  1.0
  O  O20  1  0.672  0.851  0.403  1.0
  O  O21  1  0.316  0.160  0.901  1.0
  O  O22  1  0.479  0.513  0.669  1.0
  O  O23  1  0.146  0.327  0.402  1.0
  O  O24  1  0.489  0.969  0.665  1.0
  O  O25  1  0.343  0.654  0.900  1.0
  O  O26  1  0.033  0.512  0.665  1.0
  O  O27  1  0.151  0.848  0.404  1.0
  O  O28  1  0.993  0.007  0.181  1.0
  O  O29  1  0.993  0.009  0.675  1.0
[/CIF]
.
The material described by Li6Co3Ni5O16 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(13), one O(16), one O(4), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-46°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(16), one O(4), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Co(3)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-53°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(14), one O(16), one O(4), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-53°. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(15), one O(3), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-51°. In the fifth Li site, Li(5) is bonded to one O(1), one O(12), one O(15), one O(2), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-51°. In the sixth Li site, Li(6) is bonded to one O(12), one O(15), one O(2), one O(3), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(15), one O(2), one O(3), one O(4), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the second Co site, Co(2) is bonded to one O(1), one O(11), one O(12), one O(16), one O(5), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-53°. In the third Co site, Co(3) is bonded to one O(1), one O(12), one O(13), one O(16), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second Ni site, Ni(2) is bonded to one O(14), one O(15), one O(2), one O(4), one O(6), and one O(7) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. In the third Ni site, Ni(3) is bonded to one O(10), one O(14), one O(15), one O(3), one O(4), and one O(6) atom to form distorted NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(13), one O(14), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(12), one O(13), one O(16), one O(5), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(4), one Li(5), one Co(2), one Co(3), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(5), one Li(6), one Co(1), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(8)Li2CoNi2 square pyramids,  a cornercorner with one O(10)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(14)Li2Ni3 trigonal bipyramid, corners with two equivalent O(7)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(15)Li3CoNi2 octahedra,  an edgeedge with one O(3)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2Ni3 square pyramid, and  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(4), one Li(6), one Co(1), one Ni(1), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2Ni3 square pyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(14)Li2Ni3 trigonal bipyramid, corners with two equivalent O(10)Li2CoNi2 trigonal bipyramids, corners with three equivalent O(5)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(15)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(8)Li2CoNi2 square pyramid, and  an edgeedge with one O(6)Li2Ni3 square pyramid. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(1), one Ni(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Co(2), one Ni(1), and one Ni(5) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(9)Li2Co2Ni square pyramid,  a cornercorner with one O(13)Li2CoNi2 square pyramid,  a cornercorner with one O(8)Li2CoNi2 square pyramid, corners with two equivalent O(11)Li2CoNi2 square pyramids, corners with three equivalent O(3)Li2CoNi2 square pyramids,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(8)Li2CoNi2 square pyramid, and  an edgeedge with one O(6)Li2Ni3 square pyramid. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(10)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid, corners with two equivalent O(14)Li2Ni3 trigonal bipyramids, edges with two equivalent O(15)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li2CoNi2 square pyramid,  an edgeedge with one O(3)Li2CoNi2 square pyramid,  an edgeedge with one O(8)Li2CoNi2 square pyramid, and  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(1), one Ni(2), and one Ni(4) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2Ni3 square pyramid, corners with two equivalent O(2)Li2CoNi2 square pyramids, corners with three equivalent O(13)Li2CoNi2 square pyramids,  a cornercorner with one O(10)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(14)Li2Ni3 trigonal bipyramid,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(9)Li2Co2Ni square pyramid,  an edgeedge with one O(11)Li2CoNi2 square pyramid,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one Co(3), one Ni(1), and one Ni(5) atom to form distorted OLi2CoNi2 square pyramids that share  a cornercorner with one O(9)Li2Co2Ni square pyramid,  a cornercorner with one O(11)Li2CoNi2 square pyramid, corners with two equivalent O(13)Li2CoNi2 square pyramids, corners with three equivalent O(2)Li2CoNi2 square pyramids,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(3)Li2CoNi2 square pyramid,  an edgeedge with one O(6)Li2Ni3 square pyramid, and  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Co(2), one Co(3), and one Ni(4) atom to form OLi2Co2Ni square pyramids that share  a cornercorner with one O(11)Li2CoNi2 square pyramid,  a cornercorner with one O(13)Li2CoNi2 square pyramid,  a cornercorner with one O(8)Li2CoNi2 square pyramid,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid, corners with three equivalent O(14)Li2Ni3 trigonal bipyramids, edges with two equivalent O(16)Li3Co2Ni octahedra,  an edgeedge with one O(11)Li2CoNi2 square pyramid,  an edgeedge with one O(13)Li2CoNi2 square pyramid,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Co(1), one Ni(3), and one Ni(4) atom to form distorted OLi2CoNi2 trigonal bipyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(6)Li2Ni3 square pyramid, corners with two equivalent O(3)Li2CoNi2 square pyramids, corners with three equivalent O(11)Li2CoNi2 square pyramids,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(14)Li2Ni3 trigonal bipyramid,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(9)Li2Co2Ni square pyramid,  an edgeedge with one O(13)Li2CoNi2 square pyramid,  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Co(2), one Ni(4), and one Ni(5) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(9)Li2Co2Ni square pyramid,  a cornercorner with one O(13)Li2CoNi2 square pyramid,  a cornercorner with one O(8)Li2CoNi2 square pyramid, corners with two equivalent O(5)Li2CoNi2 trigonal bipyramids, corners with three equivalent O(10)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(16)Li3Co2Ni octahedra,  an edgeedge with one O(9)Li2Co2Ni square pyramid,  an edgeedge with one O(13)Li2CoNi2 square pyramid,  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Co(2), one Co(3), and one Ni(5) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(2), one Co(3), one Ni(4), and one Ni(5) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(9)Li2Co2Ni square pyramid,  a cornercorner with one O(11)Li2CoNi2 square pyramid, corners with two equivalent O(8)Li2CoNi2 square pyramids,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid, corners with three equivalent O(7)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(16)Li3Co2Ni octahedra,  an edgeedge with one O(9)Li2Co2Ni square pyramid,  an edgeedge with one O(11)Li2CoNi2 square pyramid,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(3), one Ni(2), one Ni(3), and one Ni(4) atom to form distorted OLi2Ni3 trigonal bipyramids that share  a cornercorner with one O(2)Li2CoNi2 square pyramid,  a cornercorner with one O(3)Li2CoNi2 square pyramid, corners with two equivalent O(6)Li2Ni3 square pyramids, corners with three equivalent O(9)Li2Co2Ni square pyramids,  a cornercorner with one O(10)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(7)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(16)Li3Co2Ni octahedra,  an edgeedge with one O(15)Li3CoNi2 octahedra,  an edgeedge with one O(11)Li2CoNi2 square pyramid,  an edgeedge with one O(13)Li2CoNi2 square pyramid,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(4), one Li(5), one Li(6), one Co(1), one Ni(2), and one Ni(3) atom to form OLi3CoNi2 octahedra that share  an edgeedge with one O(8)Li2CoNi2 square pyramid, edges with two equivalent O(2)Li2CoNi2 square pyramids, edges with two equivalent O(3)Li2CoNi2 square pyramids, edges with two equivalent O(6)Li2Ni3 square pyramids,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Co(3), and one Ni(5) atom to form OLi3Co2Ni octahedra that share  an edgeedge with one O(8)Li2CoNi2 square pyramid, edges with two equivalent O(9)Li2Co2Ni square pyramids, edges with two equivalent O(11)Li2CoNi2 square pyramids, edges with two equivalent O(13)Li2CoNi2 square pyramids,  an edgeedge with one O(10)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid,  an edgeedge with one O(7)Li2CoNi2 trigonal bipyramid, and  an edgeedge with one O(14)Li2Ni3 trigonal bipyramid. is represented by the CIF file [CIF]
data_Li6Co3Ni5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.721
_cell_length_b   5.733
_cell_length_c   9.255
_cell_angle_alpha   88.112
_cell_angle_beta   91.547
_cell_angle_gamma   121.645
_symmetry_Int_Tables_number   1
_cell_volume   258.299
_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
  Li  Li0  1  0.831  0.169  0.550  1.0
  Li  Li1  1  0.827  0.665  0.554  1.0
  Li  Li2  1  0.335  0.172  0.554  1.0
  Li  Li3  1  0.660  0.827  0.049  1.0
  Li  Li4  1  0.173  0.341  0.050  1.0
  Li  Li5  1  0.169  0.830  0.053  1.0
  Co  Co6  1  0.835  0.168  0.289  1.0
  Co  Co7  1  0.664  0.830  0.784  1.0
  Co  Co8  1  0.168  0.332  0.787  1.0
  Ni  Ni9  1  0.670  0.332  0.011  1.0
  Ni  Ni10  1  0.831  0.663  0.285  1.0
  Ni  Ni11  1  0.336  0.169  0.286  1.0
  Ni  Ni12  1  0.327  0.674  0.514  1.0
  Ni  Ni13  1  0.169  0.830  0.786  1.0
  O  O14  1  0.852  0.160  0.892  1.0
  O  O15  1  0.972  0.471  0.157  1.0
  O  O16  1  0.530  0.029  0.155  1.0
  O  O17  1  0.673  0.328  0.397  1.0
  O  O18  1  0.842  0.684  0.903  1.0
  O  O19  1  0.520  0.480  0.161  1.0
  O  O20  1  0.672  0.851  0.403  1.0
  O  O21  1  0.316  0.160  0.901  1.0
  O  O22  1  0.479  0.513  0.669  1.0
  O  O23  1  0.146  0.327  0.402  1.0
  O  O24  1  0.489  0.969  0.665  1.0
  O  O25  1  0.343  0.654  0.900  1.0
  O  O26  1  0.033  0.512  0.665  1.0
  O  O27  1  0.151  0.848  0.404  1.0
  O  O28  1  0.993  0.007  0.181  1.0
  O  O29  1  0.993  0.009  0.675  1.0
[/CIF]
.