The crystal structure described by AlTiO3 crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(6) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(4)O5 trigonal bipyramids, and corners with three equivalent Ti(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-67°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(17), one O(4), and one O(5) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(3)O5 trigonal bipyramids, and corners with three equivalent Ti(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 57-66°. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(16), one O(4), and one O(5) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(2)O5 trigonal bipyramids, and corners with three equivalent Ti(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-67°. In the fourth Ti site, Ti(4) is bonded to one O(15), one O(2), one O(3), one O(6), and one O(9) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(1)O5 trigonal bipyramids, and corners with three equivalent Ti(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-67°. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(2), one O(3), one O(6), and one O(8) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(1)O5 trigonal bipyramids, and corners with three equivalent Ti(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 57-66°. In the sixth Ti site, Ti(6) is bonded to one O(1), one O(13), one O(4), one O(5), and one O(7) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(2)O5 trigonal bipyramids, and corners with three equivalent Ti(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-67°. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(12), one O(13), one O(16), one O(17), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(4)O6 octahedra, and edges with three equivalent Al(6)O6 octahedra. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(14), one O(15), one O(18), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(3)O6 octahedra, and edges with three equivalent Al(5)O6 octahedra. In the third Al site, Al(3) is bonded to one O(10), one O(11), one O(14), one O(15), one O(18), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(2)O6 octahedra, and edges with three equivalent Al(5)O6 octahedra. In the fourth Al site, Al(4) is bonded to one O(12), one O(13), one O(16), one O(17), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(6)O6 octahedra. In the fifth Al site, Al(5) is bonded to one O(10), one O(11), one O(14), one O(15), one O(18), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(2)O6 octahedra, and edges with three equivalent Al(3)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(12), one O(13), one O(16), one O(17), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(4)O6 octahedra. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded to one Ti(6), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the eighth O site, O(8) is bonded to one Ti(5), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the ninth O site, O(9) is bonded to one Ti(4), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the tenth O site, O(10) is bonded to one Ti(3), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the eleventh O site, O(11) is bonded to one Ti(2), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the twelfth O site, O(12) is bonded to one Ti(1), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the thirteenth O site, O(13) is bonded to one Ti(6), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Ti(5), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Ti(4), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the sixteenth O site, O(16) is bonded to one Ti(3), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the seventeenth O site, O(17) is bonded to one Ti(2), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ti(1), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.498
_cell_length_b   5.494
_cell_length_c   12.002
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   119.872
_symmetry_Int_Tables_number   1
_cell_volume   314.383
_cell_formula_units_Z   6
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  0.669  0.958  0.501  1.0
  Ti  Ti1  1  0.621  0.621  0.002  1.0
  Ti  Ti2  1  0.044  0.332  0.002  1.0
  Ti  Ti3  1  0.956  0.666  0.501  1.0
  Ti  Ti4  1  0.378  0.380  0.503  1.0
  Ti  Ti5  1  0.332  0.043  0.001  1.0
  Al  Al6  1  0.663  0.334  0.252  1.0
  Al  Al7  1  0.336  0.667  0.752  1.0
  Al  Al8  1  0.667  0.336  0.752  1.0
  Al  Al9  1  0.334  0.663  0.252  1.0
  Al  Al10  1  0.000  0.001  0.751  1.0
  Al  Al11  1  0.999  1.000  0.251  1.0
  O  O12  1  0.699  0.331  0.003  1.0
  O  O13  1  0.302  0.671  0.503  1.0
  O  O14  1  0.666  0.299  0.503  1.0
  O  O15  1  0.332  0.699  0.003  1.0
  O  O16  1  0.965  0.964  1.000  1.0
  O  O17  1  0.036  0.034  0.499  1.0
  O  O18  1  0.335  0.005  0.827  1.0
  O  O19  1  0.341  0.342  0.329  1.0
  O  O20  1  0.994  0.663  0.327  1.0
  O  O21  1  0.006  0.335  0.827  1.0
  O  O22  1  0.659  0.659  0.829  1.0
  O  O23  1  0.666  0.995  0.327  1.0
  O  O24  1  0.331  0.004  0.177  1.0
  O  O25  1  0.337  0.338  0.674  1.0
  O  O26  1  0.995  0.668  0.677  1.0
  O  O27  1  0.005  0.331  0.176  1.0
  O  O28  1  0.662  0.662  0.174  1.0
  O  O29  1  0.670  0.996  0.677  1.0
[/CIF]
.
The crystal structure described by AlTiO3 crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(6) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(4)O5 trigonal bipyramids, and corners with three equivalent Ti(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-67°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(17), one O(4), and one O(5) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(3)O5 trigonal bipyramids, and corners with three equivalent Ti(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 57-66°. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(16), one O(4), and one O(5) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(2)O5 trigonal bipyramids, and corners with three equivalent Ti(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-67°. In the fourth Ti site, Ti(4) is bonded to one O(15), one O(2), one O(3), one O(6), and one O(9) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(1)O5 trigonal bipyramids, and corners with three equivalent Ti(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-67°. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(2), one O(3), one O(6), and one O(8) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(1)O5 trigonal bipyramids, and corners with three equivalent Ti(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 57-66°. In the sixth Ti site, Ti(6) is bonded to one O(1), one O(13), one O(4), one O(5), and one O(7) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra,  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with three equivalent Ti(2)O5 trigonal bipyramids, and corners with three equivalent Ti(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-67°. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(12), one O(13), one O(16), one O(17), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(4)O6 octahedra, and edges with three equivalent Al(6)O6 octahedra. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(14), one O(15), one O(18), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(3)O6 octahedra, and edges with three equivalent Al(5)O6 octahedra. In the third Al site, Al(3) is bonded to one O(10), one O(11), one O(14), one O(15), one O(18), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(2)O6 octahedra, and edges with three equivalent Al(5)O6 octahedra. In the fourth Al site, Al(4) is bonded to one O(12), one O(13), one O(16), one O(17), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(6)O6 octahedra. In the fifth Al site, Al(5) is bonded to one O(10), one O(11), one O(14), one O(15), one O(18), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(2)O6 octahedra, and edges with three equivalent Al(3)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(12), one O(13), one O(16), one O(17), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  a cornercorner with one Ti(4)O5 trigonal bipyramid,  a cornercorner with one Ti(5)O5 trigonal bipyramid,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(4)O6 octahedra. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded to one Ti(6), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the eighth O site, O(8) is bonded to one Ti(5), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the ninth O site, O(9) is bonded to one Ti(4), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the tenth O site, O(10) is bonded to one Ti(3), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the eleventh O site, O(11) is bonded to one Ti(2), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the twelfth O site, O(12) is bonded to one Ti(1), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the thirteenth O site, O(13) is bonded to one Ti(6), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Ti(5), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Ti(4), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the sixteenth O site, O(16) is bonded to one Ti(3), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the seventeenth O site, O(17) is bonded to one Ti(2), one Al(1), one Al(4), and one Al(6) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ti(1), one Al(2), one Al(3), and one Al(5) atom to form a mixture of corner and edge-sharing OTiAl3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.498
_cell_length_b   5.494
_cell_length_c   12.002
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   119.872
_symmetry_Int_Tables_number   1
_cell_volume   314.383
_cell_formula_units_Z   6
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  0.669  0.958  0.501  1.0
  Ti  Ti1  1  0.621  0.621  0.002  1.0
  Ti  Ti2  1  0.044  0.332  0.002  1.0
  Ti  Ti3  1  0.956  0.666  0.501  1.0
  Ti  Ti4  1  0.378  0.380  0.503  1.0
  Ti  Ti5  1  0.332  0.043  0.001  1.0
  Al  Al6  1  0.663  0.334  0.252  1.0
  Al  Al7  1  0.336  0.667  0.752  1.0
  Al  Al8  1  0.667  0.336  0.752  1.0
  Al  Al9  1  0.334  0.663  0.252  1.0
  Al  Al10  1  0.000  0.001  0.751  1.0
  Al  Al11  1  0.999  1.000  0.251  1.0
  O  O12  1  0.699  0.331  0.003  1.0
  O  O13  1  0.302  0.671  0.503  1.0
  O  O14  1  0.666  0.299  0.503  1.0
  O  O15  1  0.332  0.699  0.003  1.0
  O  O16  1  0.965  0.964  1.000  1.0
  O  O17  1  0.036  0.034  0.499  1.0
  O  O18  1  0.335  0.005  0.827  1.0
  O  O19  1  0.341  0.342  0.329  1.0
  O  O20  1  0.994  0.663  0.327  1.0
  O  O21  1  0.006  0.335  0.827  1.0
  O  O22  1  0.659  0.659  0.829  1.0
  O  O23  1  0.666  0.995  0.327  1.0
  O  O24  1  0.331  0.004  0.177  1.0
  O  O25  1  0.337  0.338  0.674  1.0
  O  O26  1  0.995  0.668  0.677  1.0
  O  O27  1  0.005  0.331  0.176  1.0
  O  O28  1  0.662  0.662  0.174  1.0
  O  O29  1  0.670  0.996  0.677  1.0
[/CIF]
.