The material described by FeAlO3 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Al(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-60°. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Al(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-60°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Al(2)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-48°. In the second Al site, Al(2) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form AlO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-67°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form distorted OAl2Fe3 square pyramids that share  a cornercorner with one O(6)Al2Fe2 tetrahedra,  a cornercorner with one O(3)Al3Fe tetrahedra, edges with two equivalent O(5)Al2Fe3 square pyramids, edges with two equivalent O(6)Al2Fe2 tetrahedra, and edges with two equivalent O(3)Al3Fe tetrahedra. In the second O site, O(6) is bonded to one Fe(1), one Fe(2), one Al(1), and one Al(2) atom to form distorted OAl2Fe2 tetrahedra that share  a cornercorner with one O(5)Al2Fe3 square pyramid, corners with two equivalent O(3)Al3Fe tetrahedra, edges with two equivalent O(5)Al2Fe3 square pyramids, and  an edgeedge with one O(3)Al3Fe tetrahedra. In the third O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Al(2) atoms. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fifth O site, O(3) is bonded to one Fe(1), one Al(2), and two equivalent Al(1) atoms to form distorted OAl3Fe tetrahedra that share  a cornercorner with one O(5)Al2Fe3 square pyramid, corners with two equivalent O(6)Al2Fe2 tetrahedra, corners with two equivalent O(3)Al3Fe tetrahedra, edges with two equivalent O(5)Al2Fe3 square pyramids, and  an edgeedge with one O(6)Al2Fe2 tetrahedra. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.044
_cell_length_b   8.669
_cell_length_c   9.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.041
_cell_formula_units_Z   8
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
  Al  Al0  1  0.818  0.837  0.303  1.0
  Al  Al1  1  0.182  0.163  0.803  1.0
  Al  Al2  1  0.682  0.337  0.803  1.0
  Al  Al3  1  0.318  0.663  0.303  1.0
  Al  Al4  1  0.169  0.845  0.002  1.0
  Al  Al5  1  0.831  0.155  0.502  1.0
  Al  Al6  1  0.331  0.345  0.502  1.0
  Al  Al7  1  0.669  0.655  0.002  1.0
  Fe  Fe8  1  0.668  0.971  0.801  1.0
  Fe  Fe9  1  0.332  0.029  0.301  1.0
  Fe  Fe10  1  0.832  0.471  0.301  1.0
  Fe  Fe11  1  0.168  0.529  0.801  1.0
  Fe  Fe12  1  0.184  0.851  0.581  1.0
  Fe  Fe13  1  0.816  0.149  0.081  1.0
  Fe  Fe14  1  0.316  0.351  0.081  1.0
  Fe  Fe15  1  0.684  0.649  0.581  1.0
  O  O16  1  0.500  0.826  0.944  1.0
  O  O17  1  0.500  0.174  0.444  1.0
  O  O18  1  1.000  0.326  0.444  1.0
  O  O19  1  0.000  0.674  0.944  1.0
  O  O20  1  0.836  0.831  0.672  1.0
  O  O21  1  0.164  0.169  0.172  1.0
  O  O22  1  0.664  0.331  0.172  1.0
  O  O23  1  0.336  0.669  0.672  1.0
  O  O24  1  0.146  0.834  0.195  1.0
  O  O25  1  0.854  0.166  0.695  1.0
  O  O26  1  0.354  0.334  0.695  1.0
  O  O27  1  0.646  0.666  0.195  1.0
  O  O28  1  0.666  0.992  0.202  1.0
  O  O29  1  0.334  0.008  0.702  1.0
  O  O30  1  0.834  0.492  0.702  1.0
  O  O31  1  0.166  0.508  0.202  1.0
  O  O32  1  0.481  0.820  0.416  1.0
  O  O33  1  0.519  0.180  0.916  1.0
  O  O34  1  0.019  0.320  0.916  1.0
  O  O35  1  0.981  0.680  0.416  1.0
  O  O36  1  0.497  0.510  0.429  1.0
  O  O37  1  0.003  0.010  0.929  1.0
  O  O38  1  0.503  0.490  0.929  1.0
  O  O39  1  0.997  0.990  0.429  1.0
[/CIF]
.
The material described by FeAlO3 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Al(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-60°. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Al(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-60°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Al(2)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-48°. In the second Al site, Al(2) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form AlO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-67°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form distorted OAl2Fe3 square pyramids that share  a cornercorner with one O(6)Al2Fe2 tetrahedra,  a cornercorner with one O(3)Al3Fe tetrahedra, edges with two equivalent O(5)Al2Fe3 square pyramids, edges with two equivalent O(6)Al2Fe2 tetrahedra, and edges with two equivalent O(3)Al3Fe tetrahedra. In the second O site, O(6) is bonded to one Fe(1), one Fe(2), one Al(1), and one Al(2) atom to form distorted OAl2Fe2 tetrahedra that share  a cornercorner with one O(5)Al2Fe3 square pyramid, corners with two equivalent O(3)Al3Fe tetrahedra, edges with two equivalent O(5)Al2Fe3 square pyramids, and  an edgeedge with one O(3)Al3Fe tetrahedra. In the third O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Al(2) atoms. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fifth O site, O(3) is bonded to one Fe(1), one Al(2), and two equivalent Al(1) atoms to form distorted OAl3Fe tetrahedra that share  a cornercorner with one O(5)Al2Fe3 square pyramid, corners with two equivalent O(6)Al2Fe2 tetrahedra, corners with two equivalent O(3)Al3Fe tetrahedra, edges with two equivalent O(5)Al2Fe3 square pyramids, and  an edgeedge with one O(6)Al2Fe2 tetrahedra. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.044
_cell_length_b   8.669
_cell_length_c   9.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.041
_cell_formula_units_Z   8
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
  Al  Al0  1  0.818  0.837  0.303  1.0
  Al  Al1  1  0.182  0.163  0.803  1.0
  Al  Al2  1  0.682  0.337  0.803  1.0
  Al  Al3  1  0.318  0.663  0.303  1.0
  Al  Al4  1  0.169  0.845  0.002  1.0
  Al  Al5  1  0.831  0.155  0.502  1.0
  Al  Al6  1  0.331  0.345  0.502  1.0
  Al  Al7  1  0.669  0.655  0.002  1.0
  Fe  Fe8  1  0.668  0.971  0.801  1.0
  Fe  Fe9  1  0.332  0.029  0.301  1.0
  Fe  Fe10  1  0.832  0.471  0.301  1.0
  Fe  Fe11  1  0.168  0.529  0.801  1.0
  Fe  Fe12  1  0.184  0.851  0.581  1.0
  Fe  Fe13  1  0.816  0.149  0.081  1.0
  Fe  Fe14  1  0.316  0.351  0.081  1.0
  Fe  Fe15  1  0.684  0.649  0.581  1.0
  O  O16  1  0.500  0.826  0.944  1.0
  O  O17  1  0.500  0.174  0.444  1.0
  O  O18  1  1.000  0.326  0.444  1.0
  O  O19  1  0.000  0.674  0.944  1.0
  O  O20  1  0.836  0.831  0.672  1.0
  O  O21  1  0.164  0.169  0.172  1.0
  O  O22  1  0.664  0.331  0.172  1.0
  O  O23  1  0.336  0.669  0.672  1.0
  O  O24  1  0.146  0.834  0.195  1.0
  O  O25  1  0.854  0.166  0.695  1.0
  O  O26  1  0.354  0.334  0.695  1.0
  O  O27  1  0.646  0.666  0.195  1.0
  O  O28  1  0.666  0.992  0.202  1.0
  O  O29  1  0.334  0.008  0.702  1.0
  O  O30  1  0.834  0.492  0.702  1.0
  O  O31  1  0.166  0.508  0.202  1.0
  O  O32  1  0.481  0.820  0.416  1.0
  O  O33  1  0.519  0.180  0.916  1.0
  O  O34  1  0.019  0.320  0.916  1.0
  O  O35  1  0.981  0.680  0.416  1.0
  O  O36  1  0.497  0.510  0.429  1.0
  O  O37  1  0.003  0.010  0.929  1.0
  O  O38  1  0.503  0.490  0.929  1.0
  O  O39  1  0.997  0.990  0.429  1.0
[/CIF]
.