The structure described by Fe2O3 crystallizes in the orthorhombic Pna2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-48°. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form FeO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the third Fe site, Fe(3) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-59°. In the fourth Fe site, Fe(4) 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(3)O6 octahedra, corners with four equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-59°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(6) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form OFe4 tetrahedra that share  a cornercorner with one O(4)Fe5 square pyramid, corners with two equivalent O(1)Fe4 tetrahedra, edges with two equivalent O(4)Fe5 square pyramids, and  an edgeedge with one O(1)Fe4 tetrahedra. In the third O site, O(1) is bonded to one Fe(2), one Fe(4), and two equivalent Fe(1) atoms to form OFe4 tetrahedra that share  a cornercorner with one O(4)Fe5 square pyramid, corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(6)Fe4 tetrahedra, edges with two equivalent O(4)Fe5 square pyramids, and  an edgeedge with one O(6)Fe4 tetrahedra. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fifth O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the sixth O site, O(4) is bonded to one Fe(4), two equivalent Fe(1), and two equivalent Fe(3) atoms to form OFe5 square pyramids that share  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra, edges with two equivalent O(4)Fe5 square pyramids, edges with two equivalent O(1)Fe4 tetrahedra, and edges with two equivalent O(6)Fe4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.215
_cell_length_b   8.952
_cell_length_c   9.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.016
_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
  Fe  Fe0  1  0.688  0.340  0.872  1.0
  Fe  Fe1  1  0.312  0.660  0.372  1.0
  Fe  Fe2  1  0.188  0.160  0.872  1.0
  Fe  Fe3  1  0.812  0.840  0.372  1.0
  Fe  Fe4  1  0.678  0.651  0.062  1.0
  Fe  Fe5  1  0.178  0.849  0.062  1.0
  Fe  Fe6  1  0.822  0.151  0.562  1.0
  Fe  Fe7  1  0.322  0.349  0.562  1.0
  Fe  Fe8  1  0.691  0.653  0.645  1.0
  Fe  Fe9  1  0.809  0.153  0.145  1.0
  Fe  Fe10  1  0.309  0.347  0.145  1.0
  Fe  Fe11  1  0.191  0.847  0.645  1.0
  Fe  Fe12  1  0.176  0.532  0.859  1.0
  Fe  Fe13  1  0.676  0.968  0.859  1.0
  Fe  Fe14  1  0.824  0.468  0.359  1.0
  Fe  Fe15  1  0.324  0.032  0.359  1.0
  O  O16  1  0.838  0.159  0.763  1.0
  O  O17  1  0.338  0.341  0.763  1.0
  O  O18  1  0.162  0.841  0.263  1.0
  O  O19  1  0.662  0.659  0.263  1.0
  O  O20  1  0.654  0.331  0.234  1.0
  O  O21  1  0.346  0.669  0.734  1.0
  O  O22  1  0.154  0.169  0.234  1.0
  O  O23  1  0.846  0.831  0.734  1.0
  O  O24  1  0.159  0.500  0.266  1.0
  O  O25  1  0.341  0.000  0.766  1.0
  O  O26  1  0.659  1.000  0.266  1.0
  O  O27  1  0.841  0.500  0.766  1.0
  O  O28  1  0.982  0.677  0.492  1.0
  O  O29  1  0.018  0.323  0.992  1.0
  O  O30  1  0.482  0.823  0.492  1.0
  O  O31  1  0.518  0.177  0.992  1.0
  O  O32  1  0.478  0.168  0.499  1.0
  O  O33  1  0.022  0.668  0.999  1.0
  O  O34  1  0.978  0.332  0.499  1.0
  O  O35  1  0.522  0.832  0.999  1.0
  O  O36  1  0.025  0.988  0.496  1.0
  O  O37  1  0.975  0.012  0.996  1.0
  O  O38  1  0.525  0.512  0.496  1.0
  O  O39  1  0.475  0.488  0.996  1.0
[/CIF]
.
The structure described by Fe2O3 crystallizes in the orthorhombic Pna2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-48°. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form FeO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the third Fe site, Fe(3) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-59°. In the fourth Fe site, Fe(4) 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(3)O6 octahedra, corners with four equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-59°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(6) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form OFe4 tetrahedra that share  a cornercorner with one O(4)Fe5 square pyramid, corners with two equivalent O(1)Fe4 tetrahedra, edges with two equivalent O(4)Fe5 square pyramids, and  an edgeedge with one O(1)Fe4 tetrahedra. In the third O site, O(1) is bonded to one Fe(2), one Fe(4), and two equivalent Fe(1) atoms to form OFe4 tetrahedra that share  a cornercorner with one O(4)Fe5 square pyramid, corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(6)Fe4 tetrahedra, edges with two equivalent O(4)Fe5 square pyramids, and  an edgeedge with one O(6)Fe4 tetrahedra. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fifth O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the sixth O site, O(4) is bonded to one Fe(4), two equivalent Fe(1), and two equivalent Fe(3) atoms to form OFe5 square pyramids that share  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra, edges with two equivalent O(4)Fe5 square pyramids, edges with two equivalent O(1)Fe4 tetrahedra, and edges with two equivalent O(6)Fe4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.215
_cell_length_b   8.952
_cell_length_c   9.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.016
_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
  Fe  Fe0  1  0.688  0.340  0.872  1.0
  Fe  Fe1  1  0.312  0.660  0.372  1.0
  Fe  Fe2  1  0.188  0.160  0.872  1.0
  Fe  Fe3  1  0.812  0.840  0.372  1.0
  Fe  Fe4  1  0.678  0.651  0.062  1.0
  Fe  Fe5  1  0.178  0.849  0.062  1.0
  Fe  Fe6  1  0.822  0.151  0.562  1.0
  Fe  Fe7  1  0.322  0.349  0.562  1.0
  Fe  Fe8  1  0.691  0.653  0.645  1.0
  Fe  Fe9  1  0.809  0.153  0.145  1.0
  Fe  Fe10  1  0.309  0.347  0.145  1.0
  Fe  Fe11  1  0.191  0.847  0.645  1.0
  Fe  Fe12  1  0.176  0.532  0.859  1.0
  Fe  Fe13  1  0.676  0.968  0.859  1.0
  Fe  Fe14  1  0.824  0.468  0.359  1.0
  Fe  Fe15  1  0.324  0.032  0.359  1.0
  O  O16  1  0.838  0.159  0.763  1.0
  O  O17  1  0.338  0.341  0.763  1.0
  O  O18  1  0.162  0.841  0.263  1.0
  O  O19  1  0.662  0.659  0.263  1.0
  O  O20  1  0.654  0.331  0.234  1.0
  O  O21  1  0.346  0.669  0.734  1.0
  O  O22  1  0.154  0.169  0.234  1.0
  O  O23  1  0.846  0.831  0.734  1.0
  O  O24  1  0.159  0.500  0.266  1.0
  O  O25  1  0.341  0.000  0.766  1.0
  O  O26  1  0.659  1.000  0.266  1.0
  O  O27  1  0.841  0.500  0.766  1.0
  O  O28  1  0.982  0.677  0.492  1.0
  O  O29  1  0.018  0.323  0.992  1.0
  O  O30  1  0.482  0.823  0.492  1.0
  O  O31  1  0.518  0.177  0.992  1.0
  O  O32  1  0.478  0.168  0.499  1.0
  O  O33  1  0.022  0.668  0.999  1.0
  O  O34  1  0.978  0.332  0.499  1.0
  O  O35  1  0.522  0.832  0.999  1.0
  O  O36  1  0.025  0.988  0.496  1.0
  O  O37  1  0.975  0.012  0.996  1.0
  O  O38  1  0.525  0.512  0.496  1.0
  O  O39  1  0.475  0.488  0.996  1.0
[/CIF]
.