The compound described by Li9Ti12NbO30 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(19), one O(2), one O(22), one O(26), one O(28), and one O(30) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(16), one O(21), one O(24), and one O(6) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(21), one O(29), one O(6), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one O(19), one O(2), and one O(22) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(13), one O(17), one O(20), one O(27), one O(7), and one O(8) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(23), one O(24), and one O(4) atom. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(29), one O(3), one O(5), and one O(9) atom. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(16), one O(21), one O(24), and one O(6) atom. In the ninth Li site, Li(9) is bonded in a 3-coordinate geometry to one O(10), one O(15), one O(19), one O(2), one O(22), and one O(25) atom. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(15), one O(17), one O(20), one O(25), and one O(7) atom to form a mixture of corner, face, and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Ti site, Ti(2) is bonded to one O(13), one O(18), one O(23), one O(27), one O(4), and one O(8) atom to form a mixture of distorted corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the third Ti site, Ti(3) is bonded to one O(11), one O(14), one O(18), one O(23), one O(24), and one O(4) atom to form a mixture of distorted corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(15), one O(19), one O(2), one O(22), and one O(25) atom to form a mixture of corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(12), one O(29), one O(3), one O(5), and one O(9) atom to form distorted TiO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(1), one O(26), one O(28), one O(3), one O(30), and one O(5) atom. In the seventh Ti site, Ti(7) is bonded to one O(1), one O(26), one O(28), one O(3), one O(30), and one O(5) atom to form a mixture of distorted corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the eighth Ti site, Ti(8) is bonded to one O(10), one O(15), one O(17), one O(20), one O(25), and one O(7) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. In the ninth Ti site, Ti(9) is bonded to one O(11), one O(14), one O(16), one O(21), one O(24), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the tenth Ti site, Ti(10) is bonded to one O(19), one O(2), one O(22), one O(26), one O(28), and one O(30) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the eleventh Ti site, Ti(11) is bonded to one O(13), one O(17), one O(20), one O(27), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the twelfth Ti site, Ti(12) is bonded in a 6-coordinate geometry to one O(13), one O(18), one O(23), one O(27), one O(4), and one O(8) atom. Nb(1) is bonded to one O(12), one O(16), one O(21), one O(29), one O(6), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Ti(5)O6 octahedra and corners with three equivalent Ti(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(7), one Ti(5), one Ti(6), and one Ti(7) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(9), one Ti(10), and one Ti(4) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(7), one Ti(5), one Ti(6), and one Ti(7) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(6), one Ti(12), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(7), one Ti(5), one Ti(6), and one Ti(7) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(8), one Ti(9), and one Nb(1) atom. In the seventh O site, O(7) is bonded to one Li(5), one Ti(1), one Ti(11), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(5), one Ti(11), one Ti(12), and one Ti(2) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(7), one Ti(5), and one Nb(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(9), one Ti(1), one Ti(4), and one Ti(8) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(6), one Li(8), one Ti(3), and one Ti(9) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(7), one Ti(5), and one Nb(1) atom. In the thirteenth O site, O(13) is bonded in a distorted see-saw-like geometry to one Li(5), one Ti(11), one Ti(12), and one Ti(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(6), one Li(8), one Ti(3), and one Ti(9) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(9), one Ti(1), one Ti(4), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(8), one Ti(9), and one Nb(1) atom. In the seventeenth O site, O(17) is bonded to one Li(5), one Ti(1), one Ti(11), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Li(6), one Ti(12), one Ti(2), and one Ti(3) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(9), one Ti(10), and one Ti(4) atom. In the twentieth O site, O(20) is bonded to one Li(5), one Ti(1), one Ti(11), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(8), one Ti(9), and one Nb(1) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(9), one Ti(10), and one Ti(4) atom. In the twenty-third O site, O(23) is bonded in a distorted see-saw-like geometry to one Li(6), one Ti(12), one Ti(2), and one Ti(3) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Li(2), one Li(6), one Li(8), one Ti(3), and one Ti(9) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Li(9), one Ti(1), one Ti(4), and one Ti(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(10), one Ti(6), and one Ti(7) atom. In the twenty-seventh O site, O(27) is bonded in a distorted see-saw-like geometry to one Li(5), one Ti(11), one Ti(12), and one Ti(2) atom. In the twenty-eighth O site, O(28) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(10), one Ti(6), and one Ti(7) atom. In the twenty-ninth O site, O(29) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(7), one Ti(5), and one Nb(1) atom. In the thirtieth O site, O(30) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(10), one Ti(6), and one Ti(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li9Ti12NbO30
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   23.821
_cell_length_c   5.137
_cell_angle_alpha   96.201
_cell_angle_beta   59.980
_cell_angle_gamma   96.219
_symmetry_Int_Tables_number   1
_cell_volume   539.972
_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  0.026  0.077  0.026  1.0
  Li  Li1  1  0.245  0.737  0.246  1.0
  Li  Li2  1  0.609  0.825  0.608  1.0
  Li  Li3  1  0.390  0.170  0.390  1.0
  Li  Li4  1  0.474  0.421  0.474  1.0
  Li  Li5  1  0.527  0.580  0.527  1.0
  Li  Li6  1  0.974  0.922  0.974  1.0
  Li  Li7  1  0.891  0.670  0.890  1.0
  Li  Li8  1  0.746  0.237  0.746  1.0
  Ti  Ti9  1  0.104  0.313  0.105  1.0
  Ti  Ti10  1  0.162  0.486  0.162  1.0
  Ti  Ti11  1  0.204  0.612  0.204  1.0
  Ti  Ti12  1  0.066  0.197  0.065  1.0
  Ti  Ti13  1  0.296  0.888  0.296  1.0
  Ti  Ti14  1  0.662  0.986  0.662  1.0
  Ti  Ti15  1  0.338  0.014  0.338  1.0
  Ti  Ti16  1  0.432  0.298  0.432  1.0
  Ti  Ti17  1  0.566  0.699  0.566  1.0
  Ti  Ti18  1  0.704  0.111  0.704  1.0
  Ti  Ti19  1  0.796  0.390  0.797  1.0
  Ti  Ti20  1  0.838  0.515  0.838  1.0
  Nb  Nb21  1  0.932  0.796  0.932  1.0
  O  O22  1  0.005  0.953  0.351  1.0
  O  O23  1  0.011  0.152  0.384  1.0
  O  O24  1  0.597  0.953  0.005  1.0
  O  O25  1  0.150  0.548  0.495  1.0
  O  O26  1  0.351  0.953  0.596  1.0
  O  O27  1  0.253  0.749  0.626  1.0
  O  O28  1  0.126  0.351  0.459  1.0
  O  O29  1  0.096  0.451  0.850  1.0
  O  O30  1  0.244  0.851  0.985  1.0
  O  O31  1  0.367  0.255  0.124  1.0
  O  O32  1  0.509  0.651  0.263  1.0
  O  O33  1  0.621  0.851  0.245  1.0
  O  O34  1  0.506  0.451  0.096  1.0
  O  O35  1  0.263  0.651  0.880  1.0
  O  O36  1  0.124  0.255  0.763  1.0
  O  O37  1  0.869  0.750  0.255  1.0
  O  O38  1  0.767  0.351  0.126  1.0
  O  O39  1  0.495  0.548  0.903  1.0
  O  O40  1  0.384  0.152  0.758  1.0
  O  O41  1  0.459  0.351  0.767  1.0
  O  O42  1  0.624  0.750  0.871  1.0
  O  O43  1  0.758  0.152  0.011  1.0
  O  O44  1  0.904  0.548  0.150  1.0
  O  O45  1  0.882  0.651  0.507  1.0
  O  O46  1  0.763  0.255  0.367  1.0
  O  O47  1  0.650  0.050  0.404  1.0
  O  O48  1  0.850  0.451  0.506  1.0
  O  O49  1  0.404  0.050  0.996  1.0
  O  O50  1  0.986  0.851  0.621  1.0
  O  O51  1  0.996  0.050  0.650  1.0
[/CIF]
.
The compound described by Li9Ti12NbO30 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(19), one O(2), one O(22), one O(26), one O(28), and one O(30) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(16), one O(21), one O(24), and one O(6) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(21), one O(29), one O(6), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one O(19), one O(2), and one O(22) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(13), one O(17), one O(20), one O(27), one O(7), and one O(8) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(23), one O(24), and one O(4) atom. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(29), one O(3), one O(5), and one O(9) atom. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(16), one O(21), one O(24), and one O(6) atom. In the ninth Li site, Li(9) is bonded in a 3-coordinate geometry to one O(10), one O(15), one O(19), one O(2), one O(22), and one O(25) atom. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(15), one O(17), one O(20), one O(25), and one O(7) atom to form a mixture of corner, face, and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Ti site, Ti(2) is bonded to one O(13), one O(18), one O(23), one O(27), one O(4), and one O(8) atom to form a mixture of distorted corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the third Ti site, Ti(3) is bonded to one O(11), one O(14), one O(18), one O(23), one O(24), and one O(4) atom to form a mixture of distorted corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(15), one O(19), one O(2), one O(22), and one O(25) atom to form a mixture of corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(12), one O(29), one O(3), one O(5), and one O(9) atom to form distorted TiO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(1), one O(26), one O(28), one O(3), one O(30), and one O(5) atom. In the seventh Ti site, Ti(7) is bonded to one O(1), one O(26), one O(28), one O(3), one O(30), and one O(5) atom to form a mixture of distorted corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the eighth Ti site, Ti(8) is bonded to one O(10), one O(15), one O(17), one O(20), one O(25), and one O(7) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. In the ninth Ti site, Ti(9) is bonded to one O(11), one O(14), one O(16), one O(21), one O(24), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the tenth Ti site, Ti(10) is bonded to one O(19), one O(2), one O(22), one O(26), one O(28), and one O(30) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the eleventh Ti site, Ti(11) is bonded to one O(13), one O(17), one O(20), one O(27), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the twelfth Ti site, Ti(12) is bonded in a 6-coordinate geometry to one O(13), one O(18), one O(23), one O(27), one O(4), and one O(8) atom. Nb(1) is bonded to one O(12), one O(16), one O(21), one O(29), one O(6), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Ti(5)O6 octahedra and corners with three equivalent Ti(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(7), one Ti(5), one Ti(6), and one Ti(7) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(9), one Ti(10), and one Ti(4) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(7), one Ti(5), one Ti(6), and one Ti(7) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(6), one Ti(12), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(7), one Ti(5), one Ti(6), and one Ti(7) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(8), one Ti(9), and one Nb(1) atom. In the seventh O site, O(7) is bonded to one Li(5), one Ti(1), one Ti(11), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(5), one Ti(11), one Ti(12), and one Ti(2) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(7), one Ti(5), and one Nb(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(9), one Ti(1), one Ti(4), and one Ti(8) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(6), one Li(8), one Ti(3), and one Ti(9) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(7), one Ti(5), and one Nb(1) atom. In the thirteenth O site, O(13) is bonded in a distorted see-saw-like geometry to one Li(5), one Ti(11), one Ti(12), and one Ti(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(6), one Li(8), one Ti(3), and one Ti(9) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(9), one Ti(1), one Ti(4), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(8), one Ti(9), and one Nb(1) atom. In the seventeenth O site, O(17) is bonded to one Li(5), one Ti(1), one Ti(11), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Li(6), one Ti(12), one Ti(2), and one Ti(3) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(9), one Ti(10), and one Ti(4) atom. In the twentieth O site, O(20) is bonded to one Li(5), one Ti(1), one Ti(11), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(8), one Ti(9), and one Nb(1) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(9), one Ti(10), and one Ti(4) atom. In the twenty-third O site, O(23) is bonded in a distorted see-saw-like geometry to one Li(6), one Ti(12), one Ti(2), and one Ti(3) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Li(2), one Li(6), one Li(8), one Ti(3), and one Ti(9) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Li(9), one Ti(1), one Ti(4), and one Ti(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(10), one Ti(6), and one Ti(7) atom. In the twenty-seventh O site, O(27) is bonded in a distorted see-saw-like geometry to one Li(5), one Ti(11), one Ti(12), and one Ti(2) atom. In the twenty-eighth O site, O(28) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(10), one Ti(6), and one Ti(7) atom. In the twenty-ninth O site, O(29) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(7), one Ti(5), and one Nb(1) atom. In the thirtieth O site, O(30) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(10), one Ti(6), and one Ti(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li9Ti12NbO30
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   23.821
_cell_length_c   5.137
_cell_angle_alpha   96.201
_cell_angle_beta   59.980
_cell_angle_gamma   96.219
_symmetry_Int_Tables_number   1
_cell_volume   539.972
_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  0.026  0.077  0.026  1.0
  Li  Li1  1  0.245  0.737  0.246  1.0
  Li  Li2  1  0.609  0.825  0.608  1.0
  Li  Li3  1  0.390  0.170  0.390  1.0
  Li  Li4  1  0.474  0.421  0.474  1.0
  Li  Li5  1  0.527  0.580  0.527  1.0
  Li  Li6  1  0.974  0.922  0.974  1.0
  Li  Li7  1  0.891  0.670  0.890  1.0
  Li  Li8  1  0.746  0.237  0.746  1.0
  Ti  Ti9  1  0.104  0.313  0.105  1.0
  Ti  Ti10  1  0.162  0.486  0.162  1.0
  Ti  Ti11  1  0.204  0.612  0.204  1.0
  Ti  Ti12  1  0.066  0.197  0.065  1.0
  Ti  Ti13  1  0.296  0.888  0.296  1.0
  Ti  Ti14  1  0.662  0.986  0.662  1.0
  Ti  Ti15  1  0.338  0.014  0.338  1.0
  Ti  Ti16  1  0.432  0.298  0.432  1.0
  Ti  Ti17  1  0.566  0.699  0.566  1.0
  Ti  Ti18  1  0.704  0.111  0.704  1.0
  Ti  Ti19  1  0.796  0.390  0.797  1.0
  Ti  Ti20  1  0.838  0.515  0.838  1.0
  Nb  Nb21  1  0.932  0.796  0.932  1.0
  O  O22  1  0.005  0.953  0.351  1.0
  O  O23  1  0.011  0.152  0.384  1.0
  O  O24  1  0.597  0.953  0.005  1.0
  O  O25  1  0.150  0.548  0.495  1.0
  O  O26  1  0.351  0.953  0.596  1.0
  O  O27  1  0.253  0.749  0.626  1.0
  O  O28  1  0.126  0.351  0.459  1.0
  O  O29  1  0.096  0.451  0.850  1.0
  O  O30  1  0.244  0.851  0.985  1.0
  O  O31  1  0.367  0.255  0.124  1.0
  O  O32  1  0.509  0.651  0.263  1.0
  O  O33  1  0.621  0.851  0.245  1.0
  O  O34  1  0.506  0.451  0.096  1.0
  O  O35  1  0.263  0.651  0.880  1.0
  O  O36  1  0.124  0.255  0.763  1.0
  O  O37  1  0.869  0.750  0.255  1.0
  O  O38  1  0.767  0.351  0.126  1.0
  O  O39  1  0.495  0.548  0.903  1.0
  O  O40  1  0.384  0.152  0.758  1.0
  O  O41  1  0.459  0.351  0.767  1.0
  O  O42  1  0.624  0.750  0.871  1.0
  O  O43  1  0.758  0.152  0.011  1.0
  O  O44  1  0.904  0.548  0.150  1.0
  O  O45  1  0.882  0.651  0.507  1.0
  O  O46  1  0.763  0.255  0.367  1.0
  O  O47  1  0.650  0.050  0.404  1.0
  O  O48  1  0.850  0.451  0.506  1.0
  O  O49  1  0.404  0.050  0.996  1.0
  O  O50  1  0.986  0.851  0.621  1.0
  O  O51  1  0.996  0.050  0.650  1.0
[/CIF]
.