The crystal structure described by LaAlO3 crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form AlO5 trigonal bipyramids that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Al(1)O5 trigonal bipyramids, and edges with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Al(1)O5 trigonal bipyramid, and edges with two equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one La(1), two equivalent La(2), and one Al(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(2), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one La(1), one Al(2), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), one Al(1), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Al(2) atom. In the sixth O site, O(6) is bonded to one La(2), two equivalent La(1), and one Al(1) atom to form distorted corner-sharing OLa3Al tetrahedra. is represented by the CIF card [CIF]
data_LaAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.796
_cell_length_b   5.857
_cell_length_c   6.196
_cell_angle_alpha   107.349
_cell_angle_beta   94.260
_cell_angle_gamma   107.059
_symmetry_Int_Tables_number   1
_cell_volume   123.707
_cell_formula_units_Z   2
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  0.063  0.789  0.399  1.0
  La  La1  1  0.808  0.389  0.705  1.0
  Al  Al2  1  0.625  0.963  0.092  1.0
  Al  Al3  1  0.307  0.317  0.084  1.0
  O  O4  1  0.222  0.146  0.742  1.0
  O  O5  1  0.447  0.618  0.994  1.0
  O  O6  1  0.129  0.976  0.081  1.0
  O  O7  1  0.793  0.288  0.073  1.0
  O  O8  1  0.433  0.504  0.413  1.0
  O  O9  1  0.669  0.029  0.395  1.0
[/CIF]
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The crystal structure described by LaAlO3 crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form AlO5 trigonal bipyramids that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Al(1)O5 trigonal bipyramids, and edges with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Al(1)O5 trigonal bipyramid, and edges with two equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one La(1), two equivalent La(2), and one Al(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(2), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one La(1), one Al(2), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), one Al(1), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Al(2) atom. In the sixth O site, O(6) is bonded to one La(2), two equivalent La(1), and one Al(1) atom to form distorted corner-sharing OLa3Al tetrahedra. is represented by the CIF card [CIF]
data_LaAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.796
_cell_length_b   5.857
_cell_length_c   6.196
_cell_angle_alpha   107.349
_cell_angle_beta   94.260
_cell_angle_gamma   107.059
_symmetry_Int_Tables_number   1
_cell_volume   123.707
_cell_formula_units_Z   2
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  0.063  0.789  0.399  1.0
  La  La1  1  0.808  0.389  0.705  1.0
  Al  Al2  1  0.625  0.963  0.092  1.0
  Al  Al3  1  0.307  0.317  0.084  1.0
  O  O4  1  0.222  0.146  0.742  1.0
  O  O5  1  0.447  0.618  0.994  1.0
  O  O6  1  0.129  0.976  0.081  1.0
  O  O7  1  0.793  0.288  0.073  1.0
  O  O8  1  0.433  0.504  0.413  1.0
  O  O9  1  0.669  0.029  0.395  1.0
[/CIF]
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