The compound described by LaAlO3 crystallizes in the triclinic P-1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form distorted LaO7 pentagonal bipyramids that share  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, edges with two equivalent La(2)O6 octahedra, edges with two equivalent La(1)O7 pentagonal bipyramids,  an edgeedge with one Al(2)O4 tetrahedra, and  an edgeedge with one Al(3)O4 tetrahedra. In the second La site, La(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LaO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, corners with three equivalent Al(2)O4 tetrahedra, edges with two equivalent La(1)O7 pentagonal bipyramids, and  an edgeedge with one Al(1)O4 tetrahedra. In the third La site, La(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(6), one O(7), one O(8), and one O(9) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(1)O7 pentagonal bipyramids,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  an edgeedge with one La(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Al site, Al(2) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form AlO4 tetrahedra that share corners with three equivalent La(2)O6 octahedra,  a cornercorner with one La(1)O7 pentagonal bipyramid,  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  an edgeedge with one La(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-59°. In the third Al site, Al(3) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one La(2)O6 octahedra,  a cornercorner with one La(1)O7 pentagonal bipyramid,  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra, and  an edgeedge with one La(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Al(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Al(1) atom. In the third O site, O(3) is bonded to one La(2), two equivalent La(1), and one Al(2) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(2), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one La(1), one Al(2), and one Al(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one La(3), one Al(1), and one Al(3) atom. In the seventh O site, O(7) is bonded to one La(3), two equivalent La(1), and one Al(3) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one La(2), one La(3), and one Al(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one La(2), one La(3), and one Al(2) atom. is represented by the CIF card [CIF]
data_LaAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.353
_cell_length_b   7.926
_cell_length_c   8.319
_cell_angle_alpha   103.822
_cell_angle_beta   96.341
_cell_angle_gamma   89.674
_symmetry_Int_Tables_number   1
_cell_volume   467.764
_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
  La  La0  1  0.972  0.245  0.985  1.0
  La  La1  1  0.028  0.755  0.015  1.0
  La  La2  1  0.269  0.423  0.698  1.0
  La  La3  1  0.263  0.918  0.682  1.0
  La  La4  1  0.737  0.082  0.318  1.0
  La  La5  1  0.731  0.577  0.302  1.0
  Al  Al6  1  0.553  0.731  0.906  1.0
  Al  Al7  1  0.768  0.395  0.688  1.0
  Al  Al8  1  0.766  0.951  0.686  1.0
  Al  Al9  1  0.234  0.049  0.314  1.0
  Al  Al10  1  0.232  0.605  0.312  1.0
  Al  Al11  1  0.447  0.269  0.094  1.0
  O  O12  1  0.293  0.221  0.908  1.0
  O  O13  1  0.309  0.729  0.897  1.0
  O  O14  1  0.979  0.472  0.814  1.0
  O  O15  1  0.588  0.516  0.782  1.0
  O  O16  1  0.753  0.177  0.705  1.0
  O  O17  1  0.583  0.876  0.774  1.0
  O  O18  1  0.978  0.933  0.808  1.0
  O  O19  1  0.232  0.142  0.528  1.0
  O  O20  1  0.228  0.619  0.525  1.0
  O  O21  1  0.772  0.381  0.475  1.0
  O  O22  1  0.768  0.858  0.472  1.0
  O  O23  1  0.022  0.067  0.192  1.0
  O  O24  1  0.417  0.124  0.226  1.0
  O  O25  1  0.247  0.823  0.295  1.0
  O  O26  1  0.412  0.484  0.218  1.0
  O  O27  1  0.021  0.528  0.186  1.0
  O  O28  1  0.691  0.271  0.103  1.0
  O  O29  1  0.707  0.779  0.092  1.0
[/CIF]
.
The compound described by LaAlO3 crystallizes in the triclinic P-1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form distorted LaO7 pentagonal bipyramids that share  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, edges with two equivalent La(2)O6 octahedra, edges with two equivalent La(1)O7 pentagonal bipyramids,  an edgeedge with one Al(2)O4 tetrahedra, and  an edgeedge with one Al(3)O4 tetrahedra. In the second La site, La(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LaO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, corners with three equivalent Al(2)O4 tetrahedra, edges with two equivalent La(1)O7 pentagonal bipyramids, and  an edgeedge with one Al(1)O4 tetrahedra. In the third La site, La(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(6), one O(7), one O(8), and one O(9) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(1)O7 pentagonal bipyramids,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  an edgeedge with one La(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Al site, Al(2) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form AlO4 tetrahedra that share corners with three equivalent La(2)O6 octahedra,  a cornercorner with one La(1)O7 pentagonal bipyramid,  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  an edgeedge with one La(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-59°. In the third Al site, Al(3) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one La(2)O6 octahedra,  a cornercorner with one La(1)O7 pentagonal bipyramid,  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra, and  an edgeedge with one La(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Al(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one Al(1) atom. In the third O site, O(3) is bonded to one La(2), two equivalent La(1), and one Al(2) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(2), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one La(1), one Al(2), and one Al(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one La(3), one Al(1), and one Al(3) atom. In the seventh O site, O(7) is bonded to one La(3), two equivalent La(1), and one Al(3) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one La(2), one La(3), and one Al(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one La(2), one La(3), and one Al(2) atom. is represented by the CIF card [CIF]
data_LaAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.353
_cell_length_b   7.926
_cell_length_c   8.319
_cell_angle_alpha   103.822
_cell_angle_beta   96.341
_cell_angle_gamma   89.674
_symmetry_Int_Tables_number   1
_cell_volume   467.764
_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
  La  La0  1  0.972  0.245  0.985  1.0
  La  La1  1  0.028  0.755  0.015  1.0
  La  La2  1  0.269  0.423  0.698  1.0
  La  La3  1  0.263  0.918  0.682  1.0
  La  La4  1  0.737  0.082  0.318  1.0
  La  La5  1  0.731  0.577  0.302  1.0
  Al  Al6  1  0.553  0.731  0.906  1.0
  Al  Al7  1  0.768  0.395  0.688  1.0
  Al  Al8  1  0.766  0.951  0.686  1.0
  Al  Al9  1  0.234  0.049  0.314  1.0
  Al  Al10  1  0.232  0.605  0.312  1.0
  Al  Al11  1  0.447  0.269  0.094  1.0
  O  O12  1  0.293  0.221  0.908  1.0
  O  O13  1  0.309  0.729  0.897  1.0
  O  O14  1  0.979  0.472  0.814  1.0
  O  O15  1  0.588  0.516  0.782  1.0
  O  O16  1  0.753  0.177  0.705  1.0
  O  O17  1  0.583  0.876  0.774  1.0
  O  O18  1  0.978  0.933  0.808  1.0
  O  O19  1  0.232  0.142  0.528  1.0
  O  O20  1  0.228  0.619  0.525  1.0
  O  O21  1  0.772  0.381  0.475  1.0
  O  O22  1  0.768  0.858  0.472  1.0
  O  O23  1  0.022  0.067  0.192  1.0
  O  O24  1  0.417  0.124  0.226  1.0
  O  O25  1  0.247  0.823  0.295  1.0
  O  O26  1  0.412  0.484  0.218  1.0
  O  O27  1  0.021  0.528  0.186  1.0
  O  O28  1  0.691  0.271  0.103  1.0
  O  O29  1  0.707  0.779  0.092  1.0
[/CIF]
.