The compound described by Li4TiCo5O12 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(6), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(5), one O(7), and one O(9) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(6), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(5), one O(7), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. There are seven inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom to form edge-sharing CoO6 octahedra. In the seventh Co site, Co(7) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom to form edge-sharing CoO6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(6), and one Co(7) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(6), and one Co(7) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(2), one Co(2), and one Co(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Co(3), and one Co(4) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Ti(2), one Co(2), and one Co(4) atom to form distorted OLi2TiCo2 square pyramids that share  a cornercorner with one O(5)Li2TiCo2 square pyramid, corners with two equivalent O(11)Li2Co3 square pyramids, corners with two equivalent O(8)Li2TiCo2 trigonal bipyramids,  an edgeedge with one O(9)Li2Co3 square pyramid,  an edgeedge with one O(5)Li2TiCo2 square pyramid, and edges with three equivalent O(7)Li2TiCo2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Ti(1), one Co(3), and one Co(5) atom to form distorted OLi2TiCo2 square pyramids that share  a cornercorner with one O(6)Li2TiCo2 square pyramid, corners with two equivalent O(12)Li2Co3 square pyramids, corners with two equivalent O(7)Li2TiCo2 trigonal bipyramids,  an edgeedge with one O(10)Li2Co3 square pyramid,  an edgeedge with one O(6)Li2TiCo2 square pyramid, and edges with three equivalent O(8)Li2TiCo2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Ti(1), one Co(2), and one Co(4) atom to form distorted OLi2TiCo2 trigonal bipyramids that share corners with two equivalent O(9)Li2Co3 square pyramids, corners with two equivalent O(6)Li2TiCo2 square pyramids,  a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid,  an edgeedge with one O(11)Li2Co3 square pyramid, edges with three equivalent O(5)Li2TiCo2 square pyramids, and  an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Ti(2), one Co(3), and one Co(5) atom to form distorted OLi2TiCo2 trigonal bipyramids that share corners with two equivalent O(10)Li2Co3 square pyramids, corners with two equivalent O(5)Li2TiCo2 square pyramids,  a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid,  an edgeedge with one O(12)Li2Co3 square pyramid, edges with three equivalent O(6)Li2TiCo2 square pyramids, and  an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(2), one Li(4), one Co(1), one Co(6), and one Co(7) atom to form distorted OLi2Co3 square pyramids that share  a cornercorner with one O(10)Li2Co3 square pyramid,  a cornercorner with one O(11)Li2Co3 square pyramid,  a cornercorner with one O(12)Li2Co3 square pyramid, corners with two equivalent O(7)Li2TiCo2 trigonal bipyramids,  an edgeedge with one O(10)Li2Co3 square pyramid,  an edgeedge with one O(12)Li2Co3 square pyramid,  an edgeedge with one O(5)Li2TiCo2 square pyramid, and edges with two equivalent O(11)Li2Co3 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Co(1), one Co(6), and one Co(7) atom to form OLi2Co3 square pyramids that share  a cornercorner with one O(11)Li2Co3 square pyramid,  a cornercorner with one O(12)Li2Co3 square pyramid,  a cornercorner with one O(9)Li2Co3 square pyramid, corners with two equivalent O(8)Li2TiCo2 trigonal bipyramids,  an edgeedge with one O(11)Li2Co3 square pyramid,  an edgeedge with one O(9)Li2Co3 square pyramid,  an edgeedge with one O(6)Li2TiCo2 square pyramid, and edges with two equivalent O(12)Li2Co3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Co(1), one Co(6), and one Co(7) atom to form distorted OLi2Co3 square pyramids that share  a cornercorner with one O(10)Li2Co3 square pyramid,  a cornercorner with one O(12)Li2Co3 square pyramid,  a cornercorner with one O(9)Li2Co3 square pyramid, corners with two equivalent O(5)Li2TiCo2 square pyramids,  an edgeedge with one O(10)Li2Co3 square pyramid,  an edgeedge with one O(12)Li2Co3 square pyramid, edges with two equivalent O(9)Li2Co3 square pyramids, and  an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Co(1), one Co(6), and one Co(7) atom to form OLi2Co3 square pyramids that share  a cornercorner with one O(10)Li2Co3 square pyramid,  a cornercorner with one O(11)Li2Co3 square pyramid,  a cornercorner with one O(9)Li2Co3 square pyramid, corners with two equivalent O(6)Li2TiCo2 square pyramids,  an edgeedge with one O(11)Li2Co3 square pyramid,  an edgeedge with one O(9)Li2Co3 square pyramid, edges with two equivalent O(10)Li2Co3 square pyramids, and  an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiCo5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.038
_cell_length_b   11.236
_cell_length_c   8.512
_cell_angle_alpha   112.255
_cell_angle_beta   90.001
_cell_angle_gamma   76.304
_symmetry_Int_Tables_number   1
_cell_volume   431.129
_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  0.031  0.746  0.129  1.0
  Li  Li1  1  0.519  0.744  0.628  1.0
  Li  Li2  1  0.481  0.256  0.884  1.0
  Li  Li3  1  0.969  0.254  0.383  1.0
  Li  Li4  1  0.527  0.745  0.119  1.0
  Li  Li5  1  0.020  0.745  0.620  1.0
  Li  Li6  1  0.979  0.255  0.875  1.0
  Li  Li7  1  0.473  0.255  0.374  1.0
  Ti  Ti8  1  0.000  1.000  0.005  1.0
  Ti  Ti9  1  0.500  0.000  0.506  1.0
  Co  Co10  1  0.750  0.500  0.750  1.0
  Co  Co11  1  0.000  0.000  0.663  1.0
  Co  Co12  1  0.500  1.000  0.164  1.0
  Co  Co13  1  0.500  0.000  0.835  1.0
  Co  Co14  1  1.000  1.000  0.331  1.0
  Co  Co15  1  0.250  0.500  0.250  1.0
  Co  Co16  1  0.250  0.500  0.915  1.0
  Co  Co17  1  0.750  0.500  0.415  1.0
  Co  Co18  1  0.750  0.500  0.086  1.0
  Co  Co19  1  0.250  0.500  0.586  1.0
  O  O20  1  0.375  0.595  0.797  1.0
  O  O21  1  0.874  0.595  0.298  1.0
  O  O22  1  0.626  0.405  0.202  1.0
  O  O23  1  0.126  0.405  0.703  1.0
  O  O24  1  0.786  0.099  0.547  1.0
  O  O25  1  0.288  0.100  0.049  1.0
  O  O26  1  0.214  0.900  0.447  1.0
  O  O27  1  0.711  0.900  0.949  1.0
  O  O28  1  0.304  0.114  0.729  1.0
  O  O29  1  0.796  0.114  0.226  1.0
  O  O30  1  0.204  0.886  0.112  1.0
  O  O31  1  0.696  0.886  0.615  1.0
  O  O32  1  0.804  0.111  0.881  1.0
  O  O33  1  0.278  0.103  0.378  1.0
  O  O34  1  0.722  0.897  0.275  1.0
  O  O35  1  0.196  0.889  0.771  1.0
  O  O36  1  0.139  0.401  0.033  1.0
  O  O37  1  0.637  0.401  0.533  1.0
  O  O38  1  0.639  0.401  0.869  1.0
  O  O39  1  0.138  0.400  0.368  1.0
  O  O40  1  0.363  0.599  0.132  1.0
  O  O41  1  0.861  0.599  0.632  1.0
  O  O42  1  0.862  0.600  0.968  1.0
  O  O43  1  0.361  0.599  0.467  1.0
[/CIF]
.
The compound described by Li4TiCo5O12 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(6), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(5), one O(7), and one O(9) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(6), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(5), one O(7), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. There are seven inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom to form edge-sharing CoO6 octahedra. In the seventh Co site, Co(7) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom to form edge-sharing CoO6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(6), and one Co(7) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(6), and one Co(7) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(2), one Co(2), and one Co(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Co(3), and one Co(4) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Ti(2), one Co(2), and one Co(4) atom to form distorted OLi2TiCo2 square pyramids that share  a cornercorner with one O(5)Li2TiCo2 square pyramid, corners with two equivalent O(11)Li2Co3 square pyramids, corners with two equivalent O(8)Li2TiCo2 trigonal bipyramids,  an edgeedge with one O(9)Li2Co3 square pyramid,  an edgeedge with one O(5)Li2TiCo2 square pyramid, and edges with three equivalent O(7)Li2TiCo2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Ti(1), one Co(3), and one Co(5) atom to form distorted OLi2TiCo2 square pyramids that share  a cornercorner with one O(6)Li2TiCo2 square pyramid, corners with two equivalent O(12)Li2Co3 square pyramids, corners with two equivalent O(7)Li2TiCo2 trigonal bipyramids,  an edgeedge with one O(10)Li2Co3 square pyramid,  an edgeedge with one O(6)Li2TiCo2 square pyramid, and edges with three equivalent O(8)Li2TiCo2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Ti(1), one Co(2), and one Co(4) atom to form distorted OLi2TiCo2 trigonal bipyramids that share corners with two equivalent O(9)Li2Co3 square pyramids, corners with two equivalent O(6)Li2TiCo2 square pyramids,  a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid,  an edgeedge with one O(11)Li2Co3 square pyramid, edges with three equivalent O(5)Li2TiCo2 square pyramids, and  an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Ti(2), one Co(3), and one Co(5) atom to form distorted OLi2TiCo2 trigonal bipyramids that share corners with two equivalent O(10)Li2Co3 square pyramids, corners with two equivalent O(5)Li2TiCo2 square pyramids,  a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid,  an edgeedge with one O(12)Li2Co3 square pyramid, edges with three equivalent O(6)Li2TiCo2 square pyramids, and  an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(2), one Li(4), one Co(1), one Co(6), and one Co(7) atom to form distorted OLi2Co3 square pyramids that share  a cornercorner with one O(10)Li2Co3 square pyramid,  a cornercorner with one O(11)Li2Co3 square pyramid,  a cornercorner with one O(12)Li2Co3 square pyramid, corners with two equivalent O(7)Li2TiCo2 trigonal bipyramids,  an edgeedge with one O(10)Li2Co3 square pyramid,  an edgeedge with one O(12)Li2Co3 square pyramid,  an edgeedge with one O(5)Li2TiCo2 square pyramid, and edges with two equivalent O(11)Li2Co3 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Co(1), one Co(6), and one Co(7) atom to form OLi2Co3 square pyramids that share  a cornercorner with one O(11)Li2Co3 square pyramid,  a cornercorner with one O(12)Li2Co3 square pyramid,  a cornercorner with one O(9)Li2Co3 square pyramid, corners with two equivalent O(8)Li2TiCo2 trigonal bipyramids,  an edgeedge with one O(11)Li2Co3 square pyramid,  an edgeedge with one O(9)Li2Co3 square pyramid,  an edgeedge with one O(6)Li2TiCo2 square pyramid, and edges with two equivalent O(12)Li2Co3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Co(1), one Co(6), and one Co(7) atom to form distorted OLi2Co3 square pyramids that share  a cornercorner with one O(10)Li2Co3 square pyramid,  a cornercorner with one O(12)Li2Co3 square pyramid,  a cornercorner with one O(9)Li2Co3 square pyramid, corners with two equivalent O(5)Li2TiCo2 square pyramids,  an edgeedge with one O(10)Li2Co3 square pyramid,  an edgeedge with one O(12)Li2Co3 square pyramid, edges with two equivalent O(9)Li2Co3 square pyramids, and  an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Co(1), one Co(6), and one Co(7) atom to form OLi2Co3 square pyramids that share  a cornercorner with one O(10)Li2Co3 square pyramid,  a cornercorner with one O(11)Li2Co3 square pyramid,  a cornercorner with one O(9)Li2Co3 square pyramid, corners with two equivalent O(6)Li2TiCo2 square pyramids,  an edgeedge with one O(11)Li2Co3 square pyramid,  an edgeedge with one O(9)Li2Co3 square pyramid, edges with two equivalent O(10)Li2Co3 square pyramids, and  an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiCo5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.038
_cell_length_b   11.236
_cell_length_c   8.512
_cell_angle_alpha   112.255
_cell_angle_beta   90.001
_cell_angle_gamma   76.304
_symmetry_Int_Tables_number   1
_cell_volume   431.129
_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  0.031  0.746  0.129  1.0
  Li  Li1  1  0.519  0.744  0.628  1.0
  Li  Li2  1  0.481  0.256  0.884  1.0
  Li  Li3  1  0.969  0.254  0.383  1.0
  Li  Li4  1  0.527  0.745  0.119  1.0
  Li  Li5  1  0.020  0.745  0.620  1.0
  Li  Li6  1  0.979  0.255  0.875  1.0
  Li  Li7  1  0.473  0.255  0.374  1.0
  Ti  Ti8  1  0.000  1.000  0.005  1.0
  Ti  Ti9  1  0.500  0.000  0.506  1.0
  Co  Co10  1  0.750  0.500  0.750  1.0
  Co  Co11  1  0.000  0.000  0.663  1.0
  Co  Co12  1  0.500  1.000  0.164  1.0
  Co  Co13  1  0.500  0.000  0.835  1.0
  Co  Co14  1  1.000  1.000  0.331  1.0
  Co  Co15  1  0.250  0.500  0.250  1.0
  Co  Co16  1  0.250  0.500  0.915  1.0
  Co  Co17  1  0.750  0.500  0.415  1.0
  Co  Co18  1  0.750  0.500  0.086  1.0
  Co  Co19  1  0.250  0.500  0.586  1.0
  O  O20  1  0.375  0.595  0.797  1.0
  O  O21  1  0.874  0.595  0.298  1.0
  O  O22  1  0.626  0.405  0.202  1.0
  O  O23  1  0.126  0.405  0.703  1.0
  O  O24  1  0.786  0.099  0.547  1.0
  O  O25  1  0.288  0.100  0.049  1.0
  O  O26  1  0.214  0.900  0.447  1.0
  O  O27  1  0.711  0.900  0.949  1.0
  O  O28  1  0.304  0.114  0.729  1.0
  O  O29  1  0.796  0.114  0.226  1.0
  O  O30  1  0.204  0.886  0.112  1.0
  O  O31  1  0.696  0.886  0.615  1.0
  O  O32  1  0.804  0.111  0.881  1.0
  O  O33  1  0.278  0.103  0.378  1.0
  O  O34  1  0.722  0.897  0.275  1.0
  O  O35  1  0.196  0.889  0.771  1.0
  O  O36  1  0.139  0.401  0.033  1.0
  O  O37  1  0.637  0.401  0.533  1.0
  O  O38  1  0.639  0.401  0.869  1.0
  O  O39  1  0.138  0.400  0.368  1.0
  O  O40  1  0.363  0.599  0.132  1.0
  O  O41  1  0.861  0.599  0.632  1.0
  O  O42  1  0.862  0.600  0.968  1.0
  O  O43  1  0.361  0.599  0.467  1.0
[/CIF]
.