The material structure described by TiO2 crystallizes in the trigonal P3m1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(6)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(6), one O(9), two equivalent O(3), and two equivalent O(8) atoms to form edge-sharing TiO6 octahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form edge-sharing TiO6 octahedra. In the fourth Ti site, Ti(4) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form edge-sharing TiO6 octahedra. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(6)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with four equivalent Ti(5)O6 octahedra. In the sixth Ti site, Ti(6) is bonded to one O(5) and three equivalent O(11) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(5) atoms. In the second O site, O(12) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(5) atoms. In the third O site, O(1) is bonded in a water-like geometry to two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fifth O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the sixth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the seventh O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ti(6) and three equivalent Ti(1) atoms. In the eighth O site, O(6) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. In the ninth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(5) atoms. In the tenth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(4) and two equivalent Ti(2) atoms. In the eleventh O site, O(9) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(2) atoms. In the twelfth O site, O(10) is bonded in a distorted T-shaped geometry to three equivalent Ti(5) atoms. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   14.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   464.134
_cell_formula_units_Z   12
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
  Ti  Ti0  1  0.978  0.489  0.164  1.0
  Ti  Ti1  1  0.171  0.829  0.494  1.0
  Ti  Ti2  1  0.333  0.667  0.318  1.0
  Ti  Ti3  1  0.511  0.022  0.164  1.0
  Ti  Ti4  1  0.658  0.829  0.494  1.0
  Ti  Ti5  1  0.511  0.489  0.164  1.0
  Ti  Ti6  1  0.000  0.000  0.652  1.0
  Ti  Ti7  1  0.171  0.342  0.494  1.0
  Ti  Ti8  1  0.323  0.162  0.831  1.0
  Ti  Ti9  1  0.838  0.677  0.831  1.0
  Ti  Ti10  1  0.838  0.162  0.831  1.0
  Ti  Ti11  1  0.333  0.667  0.955  1.0
  O  O12  1  0.357  0.178  0.104  1.0
  O  O13  1  0.822  0.643  0.104  1.0
  O  O14  1  0.667  0.333  0.238  1.0
  O  O15  1  0.822  0.178  0.104  1.0
  O  O16  1  0.038  0.519  0.427  1.0
  O  O17  1  0.191  0.809  0.246  1.0
  O  O18  1  0.333  0.667  0.083  1.0
  O  O19  1  0.191  0.382  0.246  1.0
  O  O20  1  0.481  0.962  0.427  1.0
  O  O21  1  0.333  0.667  0.567  1.0
  O  O22  1  0.481  0.519  0.427  1.0
  O  O23  1  0.618  0.809  0.246  1.0
  O  O24  1  0.713  0.857  0.759  1.0
  O  O25  1  0.855  0.145  0.580  1.0
  O  O26  1  0.000  0.000  0.435  1.0
  O  O27  1  0.855  0.711  0.580  1.0
  O  O28  1  0.000  0.000  0.903  1.0
  O  O29  1  0.143  0.287  0.759  1.0
  O  O30  1  0.143  0.857  0.759  1.0
  O  O31  1  0.289  0.145  0.580  1.0
  O  O32  1  0.494  0.506  0.903  1.0
  O  O33  1  0.494  0.989  0.903  1.0
  O  O34  1  0.667  0.333  0.776  1.0
  O  O35  1  0.011  0.506  0.903  1.0
[/CIF]
.
The material structure described by TiO2 crystallizes in the trigonal P3m1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(6)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(6), one O(9), two equivalent O(3), and two equivalent O(8) atoms to form edge-sharing TiO6 octahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form edge-sharing TiO6 octahedra. In the fourth Ti site, Ti(4) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form edge-sharing TiO6 octahedra. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(6)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with four equivalent Ti(5)O6 octahedra. In the sixth Ti site, Ti(6) is bonded to one O(5) and three equivalent O(11) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(5) atoms. In the second O site, O(12) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(5) atoms. In the third O site, O(1) is bonded in a water-like geometry to two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fifth O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the sixth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the seventh O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ti(6) and three equivalent Ti(1) atoms. In the eighth O site, O(6) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. In the ninth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(5) atoms. In the tenth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(4) and two equivalent Ti(2) atoms. In the eleventh O site, O(9) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(2) atoms. In the twelfth O site, O(10) is bonded in a distorted T-shaped geometry to three equivalent Ti(5) atoms. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   14.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   464.134
_cell_formula_units_Z   12
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
  Ti  Ti0  1  0.978  0.489  0.164  1.0
  Ti  Ti1  1  0.171  0.829  0.494  1.0
  Ti  Ti2  1  0.333  0.667  0.318  1.0
  Ti  Ti3  1  0.511  0.022  0.164  1.0
  Ti  Ti4  1  0.658  0.829  0.494  1.0
  Ti  Ti5  1  0.511  0.489  0.164  1.0
  Ti  Ti6  1  0.000  0.000  0.652  1.0
  Ti  Ti7  1  0.171  0.342  0.494  1.0
  Ti  Ti8  1  0.323  0.162  0.831  1.0
  Ti  Ti9  1  0.838  0.677  0.831  1.0
  Ti  Ti10  1  0.838  0.162  0.831  1.0
  Ti  Ti11  1  0.333  0.667  0.955  1.0
  O  O12  1  0.357  0.178  0.104  1.0
  O  O13  1  0.822  0.643  0.104  1.0
  O  O14  1  0.667  0.333  0.238  1.0
  O  O15  1  0.822  0.178  0.104  1.0
  O  O16  1  0.038  0.519  0.427  1.0
  O  O17  1  0.191  0.809  0.246  1.0
  O  O18  1  0.333  0.667  0.083  1.0
  O  O19  1  0.191  0.382  0.246  1.0
  O  O20  1  0.481  0.962  0.427  1.0
  O  O21  1  0.333  0.667  0.567  1.0
  O  O22  1  0.481  0.519  0.427  1.0
  O  O23  1  0.618  0.809  0.246  1.0
  O  O24  1  0.713  0.857  0.759  1.0
  O  O25  1  0.855  0.145  0.580  1.0
  O  O26  1  0.000  0.000  0.435  1.0
  O  O27  1  0.855  0.711  0.580  1.0
  O  O28  1  0.000  0.000  0.903  1.0
  O  O29  1  0.143  0.287  0.759  1.0
  O  O30  1  0.143  0.857  0.759  1.0
  O  O31  1  0.289  0.145  0.580  1.0
  O  O32  1  0.494  0.506  0.903  1.0
  O  O33  1  0.494  0.989  0.903  1.0
  O  O34  1  0.667  0.333  0.776  1.0
  O  O35  1  0.011  0.506  0.903  1.0
[/CIF]
.