The crystal structure 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 in a 8-coordinate geometry to one O(4), one O(5), one O(6), one O(9), two equivalent O(1), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(2), and two equivalent O(7) atoms. In the third La site, La(3) is bonded to one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(9) atoms to form distorted LaO7 hexagonal pyramids that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra,  an edgeedge with one La(3)O7 hexagonal pyramid,  an edgeedge with one Al(1)O4 tetrahedra, and  an edgeedge with one Al(3)O4 tetrahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one La(3)O7 hexagonal pyramid,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  an edgeedge with one La(3)O7 hexagonal pyramid. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one La(3)O7 hexagonal pyramid,  a cornercorner with one Al(1)O4 tetrahedra, and  a cornercorner with one Al(3)O4 tetrahedra. In the third Al site, Al(3) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form AlO4 tetrahedra that share corners with two equivalent La(3)O7 hexagonal pyramids,  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra, and  an edgeedge with one La(3)O7 hexagonal pyramid. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one La(2), two equivalent La(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OLa3Al trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(2), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded to one La(3), two equivalent La(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OLa3Al tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one La(3), and one Al(1) atom. In the fifth O site, O(5) is bonded to one La(1), one La(2), one La(3), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OLa3Al tetrahedra. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one La(1), one Al(2), and one Al(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(3), two equivalent La(2), and one Al(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one La(3), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded to one La(1), two equivalent La(3), and one Al(3) atom to form a mixture of distorted corner and edge-sharing OLa3Al tetrahedra. is represented by the CIF card [CIF]
data_LaAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.819
_cell_length_b   7.901
_cell_length_c   8.055
_cell_angle_alpha   102.705
_cell_angle_beta   92.717
_cell_angle_gamma   93.245
_symmetry_Int_Tables_number   1
_cell_volume   421.879
_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  0.777  0.900  0.109  1.0
  La  La1  1  0.584  0.747  0.528  1.0
  La  La2  1  0.121  0.577  0.810  1.0
  La  La3  1  0.879  0.423  0.190  1.0
  La  La4  1  0.416  0.253  0.472  1.0
  La  La5  1  0.223  0.100  0.891  1.0
  Al  Al6  1  0.089  0.776  0.467  1.0
  Al  Al7  1  0.311  0.895  0.201  1.0
  Al  Al8  1  0.357  0.523  0.205  1.0
  Al  Al9  1  0.643  0.477  0.795  1.0
  Al  Al10  1  0.911  0.224  0.533  1.0
  Al  Al11  1  0.689  0.105  0.799  1.0
  O  O12  1  0.555  0.911  0.817  1.0
  O  O13  1  0.275  0.929  0.425  1.0
  O  O14  1  0.116  0.854  0.045  1.0
  O  O15  1  0.066  0.816  0.687  1.0
  O  O16  1  0.861  0.745  0.347  1.0
  O  O17  1  0.466  0.722  0.174  1.0
  O  O18  1  0.447  0.551  0.691  1.0
  O  O19  1  0.196  0.573  0.380  1.0
  O  O20  1  0.803  0.583  0.963  1.0
  O  O21  1  0.804  0.427  0.620  1.0
  O  O22  1  0.197  0.417  0.037  1.0
  O  O23  1  0.553  0.449  0.309  1.0
  O  O24  1  0.534  0.278  0.826  1.0
  O  O25  1  0.139  0.255  0.653  1.0
  O  O26  1  0.934  0.184  0.313  1.0
  O  O27  1  0.725  0.071  0.575  1.0
  O  O28  1  0.884  0.146  0.955  1.0
  O  O29  1  0.445  0.089  0.183  1.0
[/CIF]
.
The crystal structure 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 in a 8-coordinate geometry to one O(4), one O(5), one O(6), one O(9), two equivalent O(1), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(2), and two equivalent O(7) atoms. In the third La site, La(3) is bonded to one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(9) atoms to form distorted LaO7 hexagonal pyramids that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra,  an edgeedge with one La(3)O7 hexagonal pyramid,  an edgeedge with one Al(1)O4 tetrahedra, and  an edgeedge with one Al(3)O4 tetrahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one La(3)O7 hexagonal pyramid,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  an edgeedge with one La(3)O7 hexagonal pyramid. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one La(3)O7 hexagonal pyramid,  a cornercorner with one Al(1)O4 tetrahedra, and  a cornercorner with one Al(3)O4 tetrahedra. In the third Al site, Al(3) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form AlO4 tetrahedra that share corners with two equivalent La(3)O7 hexagonal pyramids,  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra, and  an edgeedge with one La(3)O7 hexagonal pyramid. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one La(2), two equivalent La(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OLa3Al trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(2), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded to one La(3), two equivalent La(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OLa3Al tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one La(3), and one Al(1) atom. In the fifth O site, O(5) is bonded to one La(1), one La(2), one La(3), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OLa3Al tetrahedra. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one La(1), one Al(2), and one Al(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(3), two equivalent La(2), and one Al(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one La(3), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded to one La(1), two equivalent La(3), and one Al(3) atom to form a mixture of distorted corner and edge-sharing OLa3Al tetrahedra. is represented by the CIF card [CIF]
data_LaAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.819
_cell_length_b   7.901
_cell_length_c   8.055
_cell_angle_alpha   102.705
_cell_angle_beta   92.717
_cell_angle_gamma   93.245
_symmetry_Int_Tables_number   1
_cell_volume   421.879
_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  0.777  0.900  0.109  1.0
  La  La1  1  0.584  0.747  0.528  1.0
  La  La2  1  0.121  0.577  0.810  1.0
  La  La3  1  0.879  0.423  0.190  1.0
  La  La4  1  0.416  0.253  0.472  1.0
  La  La5  1  0.223  0.100  0.891  1.0
  Al  Al6  1  0.089  0.776  0.467  1.0
  Al  Al7  1  0.311  0.895  0.201  1.0
  Al  Al8  1  0.357  0.523  0.205  1.0
  Al  Al9  1  0.643  0.477  0.795  1.0
  Al  Al10  1  0.911  0.224  0.533  1.0
  Al  Al11  1  0.689  0.105  0.799  1.0
  O  O12  1  0.555  0.911  0.817  1.0
  O  O13  1  0.275  0.929  0.425  1.0
  O  O14  1  0.116  0.854  0.045  1.0
  O  O15  1  0.066  0.816  0.687  1.0
  O  O16  1  0.861  0.745  0.347  1.0
  O  O17  1  0.466  0.722  0.174  1.0
  O  O18  1  0.447  0.551  0.691  1.0
  O  O19  1  0.196  0.573  0.380  1.0
  O  O20  1  0.803  0.583  0.963  1.0
  O  O21  1  0.804  0.427  0.620  1.0
  O  O22  1  0.197  0.417  0.037  1.0
  O  O23  1  0.553  0.449  0.309  1.0
  O  O24  1  0.534  0.278  0.826  1.0
  O  O25  1  0.139  0.255  0.653  1.0
  O  O26  1  0.934  0.184  0.313  1.0
  O  O27  1  0.725  0.071  0.575  1.0
  O  O28  1  0.884  0.146  0.955  1.0
  O  O29  1  0.445  0.089  0.183  1.0
[/CIF]
.