The material described by Fe2O3 crystallizes in the trigonal P3 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(6) and three equivalent O(1) atoms to form distorted FeO4 trigonal pyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra, corners with six equivalent Fe(1)O4 trigonal pyramids, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-49°. In the second Fe site, Fe(2) is bonded to one O(2) and three equivalent O(5) atoms to form FeO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra, corners with six equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-63°. In the third Fe site, Fe(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra, edges with three equivalent Fe(6)O6 octahedra, edges with three equivalent Fe(7)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(1)O4 trigonal pyramids, edges with three equivalent Fe(1)O4 trigonal pyramids, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fifth Fe site, Fe(5) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra, edges with three equivalent Fe(2)O4 tetrahedra, and  a faceface with one Fe(8)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the seventh Fe site, Fe(7) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the eighth Fe site, Fe(8) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 trigonal pyramids and  a faceface with one Fe(5)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Fe(4) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom. In the third O site, O(3) is bonded to one Fe(3), one Fe(4), one Fe(6), and one Fe(7) atom to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Fe(5) and one Fe(8) atom. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Fe(5) and three equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(8) atom. is represented by the CIF file [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   5.388
_cell_length_c   14.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   372.279
_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
  Fe  Fe0  1  0.025  0.648  0.234  1.0
  Fe  Fe1  1  0.622  0.975  0.234  1.0
  Fe  Fe2  1  0.352  0.378  0.234  1.0
  Fe  Fe3  1  0.387  1.000  0.731  1.0
  Fe  Fe4  1  0.613  0.613  0.731  1.0
  Fe  Fe5  1  0.000  0.387  0.731  1.0
  Fe  Fe6  1  0.000  0.000  0.914  1.0
  Fe  Fe7  1  0.000  0.000  0.079  1.0
  Fe  Fe8  1  0.000  0.000  0.584  1.0
  Fe  Fe9  1  0.333  0.667  0.940  1.0
  Fe  Fe10  1  0.667  0.333  0.941  1.0
  Fe  Fe11  1  0.000  0.000  0.415  1.0
  O  O12  1  0.310  0.017  0.177  1.0
  O  O13  1  0.707  0.690  0.177  1.0
  O  O14  1  0.983  0.293  0.177  1.0
  O  O15  1  0.641  0.637  0.860  1.0
  O  O16  1  0.996  0.359  0.860  1.0
  O  O17  1  0.363  0.004  0.860  1.0
  O  O18  1  0.006  0.692  0.001  1.0
  O  O19  1  0.308  0.314  0.001  1.0
  O  O20  1  0.686  0.994  0.001  1.0
  O  O21  1  0.998  0.259  0.508  1.0
  O  O22  1  0.741  0.739  0.508  1.0
  O  O23  1  0.261  0.002  0.508  1.0
  O  O24  1  0.000  0.715  0.681  1.0
  O  O25  1  0.285  0.285  0.681  1.0
  O  O26  1  0.715  1.000  0.681  1.0
  O  O27  1  0.702  0.000  0.352  1.0
  O  O28  1  0.298  0.298  0.352  1.0
  O  O29  1  1.000  0.702  0.352  1.0
[/CIF]
.
The material described by Fe2O3 crystallizes in the trigonal P3 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(6) and three equivalent O(1) atoms to form distorted FeO4 trigonal pyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra, corners with six equivalent Fe(1)O4 trigonal pyramids, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-49°. In the second Fe site, Fe(2) is bonded to one O(2) and three equivalent O(5) atoms to form FeO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra, corners with six equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-63°. In the third Fe site, Fe(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra, edges with three equivalent Fe(6)O6 octahedra, edges with three equivalent Fe(7)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(1)O4 trigonal pyramids, edges with three equivalent Fe(1)O4 trigonal pyramids, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fifth Fe site, Fe(5) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra, edges with three equivalent Fe(2)O4 tetrahedra, and  a faceface with one Fe(8)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the seventh Fe site, Fe(7) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the eighth Fe site, Fe(8) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 trigonal pyramids and  a faceface with one Fe(5)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Fe(4) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom. In the third O site, O(3) is bonded to one Fe(3), one Fe(4), one Fe(6), and one Fe(7) atom to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Fe(5) and one Fe(8) atom. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Fe(5) and three equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(8) atom. is represented by the CIF file [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   5.388
_cell_length_c   14.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   372.279
_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
  Fe  Fe0  1  0.025  0.648  0.234  1.0
  Fe  Fe1  1  0.622  0.975  0.234  1.0
  Fe  Fe2  1  0.352  0.378  0.234  1.0
  Fe  Fe3  1  0.387  1.000  0.731  1.0
  Fe  Fe4  1  0.613  0.613  0.731  1.0
  Fe  Fe5  1  0.000  0.387  0.731  1.0
  Fe  Fe6  1  0.000  0.000  0.914  1.0
  Fe  Fe7  1  0.000  0.000  0.079  1.0
  Fe  Fe8  1  0.000  0.000  0.584  1.0
  Fe  Fe9  1  0.333  0.667  0.940  1.0
  Fe  Fe10  1  0.667  0.333  0.941  1.0
  Fe  Fe11  1  0.000  0.000  0.415  1.0
  O  O12  1  0.310  0.017  0.177  1.0
  O  O13  1  0.707  0.690  0.177  1.0
  O  O14  1  0.983  0.293  0.177  1.0
  O  O15  1  0.641  0.637  0.860  1.0
  O  O16  1  0.996  0.359  0.860  1.0
  O  O17  1  0.363  0.004  0.860  1.0
  O  O18  1  0.006  0.692  0.001  1.0
  O  O19  1  0.308  0.314  0.001  1.0
  O  O20  1  0.686  0.994  0.001  1.0
  O  O21  1  0.998  0.259  0.508  1.0
  O  O22  1  0.741  0.739  0.508  1.0
  O  O23  1  0.261  0.002  0.508  1.0
  O  O24  1  0.000  0.715  0.681  1.0
  O  O25  1  0.285  0.285  0.681  1.0
  O  O26  1  0.715  1.000  0.681  1.0
  O  O27  1  0.702  0.000  0.352  1.0
  O  O28  1  0.298  0.298  0.352  1.0
  O  O29  1  1.000  0.702  0.352  1.0
[/CIF]
.