The material described by LaAlO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(2) and two equivalent Al(1) atoms. In the second O site, O(4) 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 third O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one Al(1), and one Al(2) atom. In the fourth O site, O(2) is bonded to one La(2), two equivalent La(1), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. is represented by the CIF card [CIF]
data_LaAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.091
_cell_length_b   7.091
_cell_length_c   10.170
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.059
_symmetry_Int_Tables_number   1
_cell_volume   442.600
_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  0.829  0.171  0.500  1.0
  La  La1  1  0.829  0.171  0.000  1.0
  La  La2  1  0.171  0.829  0.500  1.0
  La  La3  1  0.171  0.829  0.000  1.0
  La  La4  1  0.500  0.500  0.000  1.0
  La  La5  1  0.500  0.500  0.500  1.0
  Al  Al6  1  0.576  0.834  0.250  1.0
  Al  Al7  1  0.166  0.424  0.750  1.0
  Al  Al8  1  0.834  0.576  0.250  1.0
  Al  Al9  1  0.424  0.166  0.750  1.0
  Al  Al10  1  0.906  0.906  0.750  1.0
  Al  Al11  1  0.094  0.094  0.250  1.0
  O  O12  1  0.926  0.165  0.750  1.0
  O  O13  1  0.835  0.074  0.250  1.0
  O  O14  1  0.479  0.834  0.407  1.0
  O  O15  1  0.479  0.834  0.093  1.0
  O  O16  1  0.166  0.521  0.593  1.0
  O  O17  1  0.166  0.521  0.907  1.0
  O  O18  1  0.834  0.479  0.407  1.0
  O  O19  1  0.834  0.479  0.093  1.0
  O  O20  1  0.521  0.166  0.593  1.0
  O  O21  1  0.521  0.166  0.907  1.0
  O  O22  1  0.074  0.835  0.250  1.0
  O  O23  1  0.165  0.926  0.750  1.0
  O  O24  1  0.404  0.404  0.750  1.0
  O  O25  1  0.812  0.812  0.591  1.0
  O  O26  1  0.812  0.812  0.909  1.0
  O  O27  1  0.188  0.188  0.091  1.0
  O  O28  1  0.188  0.188  0.409  1.0
  O  O29  1  0.596  0.596  0.250  1.0
[/CIF]
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The material described by LaAlO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(2) and two equivalent Al(1) atoms. In the second O site, O(4) 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 third O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one Al(1), and one Al(2) atom. In the fourth O site, O(2) is bonded to one La(2), two equivalent La(1), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. is represented by the CIF card [CIF]
data_LaAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.091
_cell_length_b   7.091
_cell_length_c   10.170
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.059
_symmetry_Int_Tables_number   1
_cell_volume   442.600
_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  0.829  0.171  0.500  1.0
  La  La1  1  0.829  0.171  0.000  1.0
  La  La2  1  0.171  0.829  0.500  1.0
  La  La3  1  0.171  0.829  0.000  1.0
  La  La4  1  0.500  0.500  0.000  1.0
  La  La5  1  0.500  0.500  0.500  1.0
  Al  Al6  1  0.576  0.834  0.250  1.0
  Al  Al7  1  0.166  0.424  0.750  1.0
  Al  Al8  1  0.834  0.576  0.250  1.0
  Al  Al9  1  0.424  0.166  0.750  1.0
  Al  Al10  1  0.906  0.906  0.750  1.0
  Al  Al11  1  0.094  0.094  0.250  1.0
  O  O12  1  0.926  0.165  0.750  1.0
  O  O13  1  0.835  0.074  0.250  1.0
  O  O14  1  0.479  0.834  0.407  1.0
  O  O15  1  0.479  0.834  0.093  1.0
  O  O16  1  0.166  0.521  0.593  1.0
  O  O17  1  0.166  0.521  0.907  1.0
  O  O18  1  0.834  0.479  0.407  1.0
  O  O19  1  0.834  0.479  0.093  1.0
  O  O20  1  0.521  0.166  0.593  1.0
  O  O21  1  0.521  0.166  0.907  1.0
  O  O22  1  0.074  0.835  0.250  1.0
  O  O23  1  0.165  0.926  0.750  1.0
  O  O24  1  0.404  0.404  0.750  1.0
  O  O25  1  0.812  0.812  0.591  1.0
  O  O26  1  0.812  0.812  0.909  1.0
  O  O27  1  0.188  0.188  0.091  1.0
  O  O28  1  0.188  0.188  0.409  1.0
  O  O29  1  0.596  0.596  0.250  1.0
[/CIF]
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