The material structure described by Y2Ti2O7 crystallizes in the triclinic P1 space group. There are eight inequivalent Y sites. In the first Y site, Y(1) is bonded in a 6-coordinate geometry to one O(1), one O(23), one O(28), one O(3), one O(7), and one O(8) atom. In the second Y site, Y(2) is bonded in a distorted body-centered cubic geometry to one O(14), one O(15), one O(20), one O(28), one O(4), one O(5), one O(7), and one O(9) atom. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(24), one O(25), one O(4), one O(6), and one O(9) atom. In the fourth Y site, Y(4) is bonded to one O(1), one O(11), one O(12), one O(18), one O(2), one O(26), and one O(6) atom to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(1)O4 trigonal pyramid,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Y(6)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the fifth Y site, Y(5) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(16), one O(25), one O(27), and one O(8) atom. In the sixth Y site, Y(6) is bonded to one O(12), one O(13), one O(15), one O(17), one O(2), one O(27), and one O(4) atom to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Ti(3)O6 octahedra and  an edgeedge with one Y(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the seventh Y site, Y(7) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(16), one O(18), one O(19), one O(20), and one O(22) atom. In the eighth Y site, Y(8) is bonded in a 7-coordinate geometry to one O(17), one O(19), one O(21), one O(22), one O(23), one O(24), and one O(3) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(16), one O(19), and one O(28) atom to form distorted TiO4 trigonal pyramids that share  a cornercorner with one Y(4)O7 pentagonal bipyramid. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(16), one O(20), one O(25), one O(27), one O(4), and one O(5) atom. In the third Ti site, Ti(3) is bonded to one O(18), one O(2), one O(21), one O(22), one O(3), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Y(4)O7 pentagonal bipyramid,  a cornercorner with one Y(6)O7 pentagonal bipyramid, and  an edgeedge with one Y(4)O7 pentagonal bipyramid. In the fourth Ti site, Ti(4) is bonded in a 4-coordinate geometry to one O(11), one O(20), one O(22), one O(7), and one O(8) atom. In the fifth Ti site, Ti(5) is bonded in a distorted trigonal bipyramidal geometry to one O(10), one O(24), one O(25), one O(5), and one O(9) atom. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one O(12), one O(17), one O(23), one O(24), and one O(26) atom. In the seventh Ti site, Ti(7) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(14), one O(15), one O(7), and one O(9) atom. In the eighth Ti site, Ti(8) is bonded in a 5-coordinate geometry to one O(15), one O(17), one O(21), one O(26), and one O(5) atom. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Y(1), one Y(4), and one Ti(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Y(4), one Y(6), and one Ti(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Y(1), one Y(8), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Y(2), one Y(3), one Y(6), and one Ti(2) atom to form OY3Ti tetrahedra that share  a cornercorner with one O(7)Y2Ti2 tetrahedra, corners with two equivalent O(12)Y3Ti tetrahedra, corners with two equivalent O(5)YTi3 tetrahedra, corners with two equivalent O(13)Y3Ti trigonal pyramids,  an edgeedge with one O(25)Y2Ti2 tetrahedra, and  an edgeedge with one O(9)Y2Ti2 tetrahedra. In the fifth O site, O(5) is bonded to one Y(2), one Ti(2), one Ti(5), and one Ti(8) atom to form distorted OYTi3 tetrahedra that share  a cornercorner with one O(7)Y2Ti2 tetrahedra, corners with two equivalent O(4)Y3Ti tetrahedra,  an edgeedge with one O(25)Y2Ti2 tetrahedra, and  an edgeedge with one O(9)Y2Ti2 tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Y(3), one Y(4), and one Ti(3) atom. In the seventh O site, O(7) is bonded to one Y(1), one Y(2), one Ti(4), and one Ti(7) atom to form distorted OY2Ti2 tetrahedra that share  a cornercorner with one O(4)Y3Ti tetrahedra,  a cornercorner with one O(5)YTi3 tetrahedra,  a cornercorner with one O(13)Y3Ti trigonal pyramid, and  an edgeedge with one O(9)Y2Ti2 tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(5), and one Ti(4) atom. In the ninth O site, O(9) is bonded to one Y(2), one Y(3), one Ti(5), and one Ti(7) atom to form distorted OY2Ti2 tetrahedra that share  a cornercorner with one O(12)Y3Ti tetrahedra, corners with two equivalent O(25)Y2Ti2 tetrahedra,  an edgeedge with one O(7)Y2Ti2 tetrahedra,  an edgeedge with one O(4)Y3Ti tetrahedra,  an edgeedge with one O(5)YTi3 tetrahedra, and  an edgeedge with one O(13)Y3Ti trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Y(5), one Ti(5), and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Y(4), one Y(7), and one Ti(4) atom. In the twelfth O site, O(12) is bonded to one Y(3), one Y(4), one Y(6), and one Ti(6) atom to form OY3Ti tetrahedra that share  a cornercorner with one O(25)Y2Ti2 tetrahedra,  a cornercorner with one O(9)Y2Ti2 tetrahedra, corners with two equivalent O(4)Y3Ti tetrahedra, and  an edgeedge with one O(13)Y3Ti trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Y(3), one Y(5), one Y(6), and one Ti(7) atom to form distorted OY3Ti trigonal pyramids that share  a cornercorner with one O(7)Y2Ti2 tetrahedra, corners with two equivalent O(4)Y3Ti tetrahedra,  an edgeedge with one O(25)Y2Ti2 tetrahedra,  an edgeedge with one O(9)Y2Ti2 tetrahedra, and  an edgeedge with one O(12)Y3Ti tetrahedra. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Y(2), one Y(7), and one Ti(7) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Y(2), one Y(6), one Ti(7), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Y(5), one Y(7), one Ti(1), and one Ti(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Y(6), one Y(8), one Ti(6), and one Ti(8) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Y(4), one Y(7), and one Ti(3) atom. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Y(7), one Y(8), and one Ti(1) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Y(2), one Y(7), one Ti(2), and one Ti(4) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal non-coplanar geometry to one Y(8), one Ti(3), and one Ti(8) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Y(7), one Y(8), one Ti(3), and one Ti(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Y(1), one Y(8), and one Ti(6) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Y(3), one Y(8), one Ti(5), and one Ti(6) atom. In the twenty-fifth O site, O(25) is bonded to one Y(3), one Y(5), one Ti(2), and one Ti(5) atom to form distorted OY2Ti2 tetrahedra that share  a cornercorner with one O(12)Y3Ti tetrahedra, corners with two equivalent O(9)Y2Ti2 tetrahedra,  an edgeedge with one O(4)Y3Ti tetrahedra,  an edgeedge with one O(5)YTi3 tetrahedra, and  an edgeedge with one O(13)Y3Ti trigonal pyramid. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Y(4), one Ti(6), and one Ti(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one Y(5), one Y(6), and one Ti(2) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(2), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Y2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.366
_cell_length_b   7.397
_cell_length_c   10.697
_cell_angle_alpha   86.140
_cell_angle_beta   88.877
_cell_angle_gamma   89.178
_symmetry_Int_Tables_number   1
_cell_volume   581.369
_cell_formula_units_Z   4
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
  Y  Y0  1  0.009  0.996  0.005  1.0
  Y  Y1  1  0.722  0.256  0.754  1.0
  Y  Y2  1  0.985  0.030  0.511  1.0
  Y  Y3  1  0.291  0.216  0.242  1.0
  Y  Y4  1  0.226  0.762  0.763  1.0
  Y  Y5  1  0.476  0.993  0.528  1.0
  Y  Y6  1  0.515  0.500  0.006  1.0
  Y  Y7  1  0.802  0.698  0.246  1.0
  Ti  Ti8  1  0.521  0.945  0.019  1.0
  Ti  Ti9  1  0.702  0.731  0.725  1.0
  Ti  Ti10  1  0.757  0.212  0.245  1.0
  Ti  Ti11  1  0.015  0.476  0.986  1.0
  Ti  Ti12  1  0.978  0.538  0.566  1.0
  Ti  Ti13  1  0.237  0.724  0.326  1.0
  Ti  Ti14  1  0.261  0.280  0.716  1.0
  Ti  Ti15  1  0.539  0.503  0.464  1.0
  O  O16  1  0.296  0.036  0.071  1.0
  O  O17  1  0.602  0.108  0.359  1.0
  O  O18  1  0.816  0.995  0.160  1.0
  O  O19  1  0.724  0.996  0.647  1.0
  O  O20  1  0.727  0.533  0.606  1.0
  O  O21  1  0.991  0.199  0.321  1.0
  O  O22  1  0.026  0.275  0.875  1.0
  O  O23  1  0.043  0.722  0.930  1.0
  O  O24  1  0.972  0.285  0.601  1.0
  O  O25  1  0.197  0.516  0.660  1.0
  O  O26  1  0.220  0.424  0.071  1.0
  O  O27  1  0.244  0.959  0.395  1.0
  O  O28  1  0.220  0.034  0.667  1.0
  O  O29  1  0.421  0.308  0.838  1.0
  O  O30  1  0.459  0.290  0.591  1.0
  O  O31  1  0.448  0.794  0.898  1.0
  O  O32  1  0.543  0.741  0.401  1.0
  O  O33  1  0.552  0.269  0.138  1.0
  O  O34  1  0.560  0.738  0.125  1.0
  O  O35  1  0.729  0.542  0.851  1.0
  O  O36  1  0.714  0.440  0.358  1.0
  O  O37  1  0.844  0.459  0.112  1.0
  O  O38  1  0.111  0.751  0.191  1.0
  O  O39  1  0.005  0.690  0.419  1.0
  O  O40  1  0.955  0.752  0.661  1.0
  O  O41  1  0.320  0.477  0.364  1.0
  O  O42  1  0.478  0.738  0.652  1.0
  O  O43  1  0.718  0.043  0.916  1.0
[/CIF]
.
The material structure described by Y2Ti2O7 crystallizes in the triclinic P1 space group. There are eight inequivalent Y sites. In the first Y site, Y(1) is bonded in a 6-coordinate geometry to one O(1), one O(23), one O(28), one O(3), one O(7), and one O(8) atom. In the second Y site, Y(2) is bonded in a distorted body-centered cubic geometry to one O(14), one O(15), one O(20), one O(28), one O(4), one O(5), one O(7), and one O(9) atom. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(24), one O(25), one O(4), one O(6), and one O(9) atom. In the fourth Y site, Y(4) is bonded to one O(1), one O(11), one O(12), one O(18), one O(2), one O(26), and one O(6) atom to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(1)O4 trigonal pyramid,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Y(6)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the fifth Y site, Y(5) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(16), one O(25), one O(27), and one O(8) atom. In the sixth Y site, Y(6) is bonded to one O(12), one O(13), one O(15), one O(17), one O(2), one O(27), and one O(4) atom to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Ti(3)O6 octahedra and  an edgeedge with one Y(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the seventh Y site, Y(7) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(16), one O(18), one O(19), one O(20), and one O(22) atom. In the eighth Y site, Y(8) is bonded in a 7-coordinate geometry to one O(17), one O(19), one O(21), one O(22), one O(23), one O(24), and one O(3) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(16), one O(19), and one O(28) atom to form distorted TiO4 trigonal pyramids that share  a cornercorner with one Y(4)O7 pentagonal bipyramid. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(16), one O(20), one O(25), one O(27), one O(4), and one O(5) atom. In the third Ti site, Ti(3) is bonded to one O(18), one O(2), one O(21), one O(22), one O(3), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Y(4)O7 pentagonal bipyramid,  a cornercorner with one Y(6)O7 pentagonal bipyramid, and  an edgeedge with one Y(4)O7 pentagonal bipyramid. In the fourth Ti site, Ti(4) is bonded in a 4-coordinate geometry to one O(11), one O(20), one O(22), one O(7), and one O(8) atom. In the fifth Ti site, Ti(5) is bonded in a distorted trigonal bipyramidal geometry to one O(10), one O(24), one O(25), one O(5), and one O(9) atom. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one O(12), one O(17), one O(23), one O(24), and one O(26) atom. In the seventh Ti site, Ti(7) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(14), one O(15), one O(7), and one O(9) atom. In the eighth Ti site, Ti(8) is bonded in a 5-coordinate geometry to one O(15), one O(17), one O(21), one O(26), and one O(5) atom. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Y(1), one Y(4), and one Ti(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Y(4), one Y(6), and one Ti(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Y(1), one Y(8), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Y(2), one Y(3), one Y(6), and one Ti(2) atom to form OY3Ti tetrahedra that share  a cornercorner with one O(7)Y2Ti2 tetrahedra, corners with two equivalent O(12)Y3Ti tetrahedra, corners with two equivalent O(5)YTi3 tetrahedra, corners with two equivalent O(13)Y3Ti trigonal pyramids,  an edgeedge with one O(25)Y2Ti2 tetrahedra, and  an edgeedge with one O(9)Y2Ti2 tetrahedra. In the fifth O site, O(5) is bonded to one Y(2), one Ti(2), one Ti(5), and one Ti(8) atom to form distorted OYTi3 tetrahedra that share  a cornercorner with one O(7)Y2Ti2 tetrahedra, corners with two equivalent O(4)Y3Ti tetrahedra,  an edgeedge with one O(25)Y2Ti2 tetrahedra, and  an edgeedge with one O(9)Y2Ti2 tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Y(3), one Y(4), and one Ti(3) atom. In the seventh O site, O(7) is bonded to one Y(1), one Y(2), one Ti(4), and one Ti(7) atom to form distorted OY2Ti2 tetrahedra that share  a cornercorner with one O(4)Y3Ti tetrahedra,  a cornercorner with one O(5)YTi3 tetrahedra,  a cornercorner with one O(13)Y3Ti trigonal pyramid, and  an edgeedge with one O(9)Y2Ti2 tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(5), and one Ti(4) atom. In the ninth O site, O(9) is bonded to one Y(2), one Y(3), one Ti(5), and one Ti(7) atom to form distorted OY2Ti2 tetrahedra that share  a cornercorner with one O(12)Y3Ti tetrahedra, corners with two equivalent O(25)Y2Ti2 tetrahedra,  an edgeedge with one O(7)Y2Ti2 tetrahedra,  an edgeedge with one O(4)Y3Ti tetrahedra,  an edgeedge with one O(5)YTi3 tetrahedra, and  an edgeedge with one O(13)Y3Ti trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Y(5), one Ti(5), and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Y(4), one Y(7), and one Ti(4) atom. In the twelfth O site, O(12) is bonded to one Y(3), one Y(4), one Y(6), and one Ti(6) atom to form OY3Ti tetrahedra that share  a cornercorner with one O(25)Y2Ti2 tetrahedra,  a cornercorner with one O(9)Y2Ti2 tetrahedra, corners with two equivalent O(4)Y3Ti tetrahedra, and  an edgeedge with one O(13)Y3Ti trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Y(3), one Y(5), one Y(6), and one Ti(7) atom to form distorted OY3Ti trigonal pyramids that share  a cornercorner with one O(7)Y2Ti2 tetrahedra, corners with two equivalent O(4)Y3Ti tetrahedra,  an edgeedge with one O(25)Y2Ti2 tetrahedra,  an edgeedge with one O(9)Y2Ti2 tetrahedra, and  an edgeedge with one O(12)Y3Ti tetrahedra. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Y(2), one Y(7), and one Ti(7) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Y(2), one Y(6), one Ti(7), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Y(5), one Y(7), one Ti(1), and one Ti(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Y(6), one Y(8), one Ti(6), and one Ti(8) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Y(4), one Y(7), and one Ti(3) atom. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Y(7), one Y(8), and one Ti(1) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Y(2), one Y(7), one Ti(2), and one Ti(4) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal non-coplanar geometry to one Y(8), one Ti(3), and one Ti(8) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Y(7), one Y(8), one Ti(3), and one Ti(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Y(1), one Y(8), and one Ti(6) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Y(3), one Y(8), one Ti(5), and one Ti(6) atom. In the twenty-fifth O site, O(25) is bonded to one Y(3), one Y(5), one Ti(2), and one Ti(5) atom to form distorted OY2Ti2 tetrahedra that share  a cornercorner with one O(12)Y3Ti tetrahedra, corners with two equivalent O(9)Y2Ti2 tetrahedra,  an edgeedge with one O(4)Y3Ti tetrahedra,  an edgeedge with one O(5)YTi3 tetrahedra, and  an edgeedge with one O(13)Y3Ti trigonal pyramid. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Y(4), one Ti(6), and one Ti(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one Y(5), one Y(6), and one Ti(2) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(2), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Y2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.366
_cell_length_b   7.397
_cell_length_c   10.697
_cell_angle_alpha   86.140
_cell_angle_beta   88.877
_cell_angle_gamma   89.178
_symmetry_Int_Tables_number   1
_cell_volume   581.369
_cell_formula_units_Z   4
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
  Y  Y0  1  0.009  0.996  0.005  1.0
  Y  Y1  1  0.722  0.256  0.754  1.0
  Y  Y2  1  0.985  0.030  0.511  1.0
  Y  Y3  1  0.291  0.216  0.242  1.0
  Y  Y4  1  0.226  0.762  0.763  1.0
  Y  Y5  1  0.476  0.993  0.528  1.0
  Y  Y6  1  0.515  0.500  0.006  1.0
  Y  Y7  1  0.802  0.698  0.246  1.0
  Ti  Ti8  1  0.521  0.945  0.019  1.0
  Ti  Ti9  1  0.702  0.731  0.725  1.0
  Ti  Ti10  1  0.757  0.212  0.245  1.0
  Ti  Ti11  1  0.015  0.476  0.986  1.0
  Ti  Ti12  1  0.978  0.538  0.566  1.0
  Ti  Ti13  1  0.237  0.724  0.326  1.0
  Ti  Ti14  1  0.261  0.280  0.716  1.0
  Ti  Ti15  1  0.539  0.503  0.464  1.0
  O  O16  1  0.296  0.036  0.071  1.0
  O  O17  1  0.602  0.108  0.359  1.0
  O  O18  1  0.816  0.995  0.160  1.0
  O  O19  1  0.724  0.996  0.647  1.0
  O  O20  1  0.727  0.533  0.606  1.0
  O  O21  1  0.991  0.199  0.321  1.0
  O  O22  1  0.026  0.275  0.875  1.0
  O  O23  1  0.043  0.722  0.930  1.0
  O  O24  1  0.972  0.285  0.601  1.0
  O  O25  1  0.197  0.516  0.660  1.0
  O  O26  1  0.220  0.424  0.071  1.0
  O  O27  1  0.244  0.959  0.395  1.0
  O  O28  1  0.220  0.034  0.667  1.0
  O  O29  1  0.421  0.308  0.838  1.0
  O  O30  1  0.459  0.290  0.591  1.0
  O  O31  1  0.448  0.794  0.898  1.0
  O  O32  1  0.543  0.741  0.401  1.0
  O  O33  1  0.552  0.269  0.138  1.0
  O  O34  1  0.560  0.738  0.125  1.0
  O  O35  1  0.729  0.542  0.851  1.0
  O  O36  1  0.714  0.440  0.358  1.0
  O  O37  1  0.844  0.459  0.112  1.0
  O  O38  1  0.111  0.751  0.191  1.0
  O  O39  1  0.005  0.690  0.419  1.0
  O  O40  1  0.955  0.752  0.661  1.0
  O  O41  1  0.320  0.477  0.364  1.0
  O  O42  1  0.478  0.738  0.652  1.0
  O  O43  1  0.718  0.043  0.916  1.0
[/CIF]
.