The crystal structure described by NaFe2O3 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form NaO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with five equivalent Na(1)O6 octahedra, and edges with three equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids, edges with two equivalent Na(1)O6 octahedra, edges with four equivalent Fe(3)O6 octahedra, and edges with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Fe site, Fe(2) is bonded to one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted FeO5 square pyramids that share corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Fe(3)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 11-78°. In the third Fe site, Fe(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with eight equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. There are six inequivalent O sites. In the first O site, O(6) is bonded to four equivalent Na(1) and two equivalent Fe(2) atoms to form ONa4Fe2 octahedra that share corners with four equivalent O(2)Na2Fe4 octahedra, edges with four equivalent O(2)Na2Fe4 octahedra, edges with six equivalent O(4)Na4Fe2 octahedra, and edges with two equivalent O(5)Na2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(1) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form OFe6 octahedra that share corners with four equivalent O(2)Na2Fe4 octahedra, corners with two equivalent O(5)Na2Fe3 square pyramids, edges with three equivalent O(1)Fe6 octahedra, edges with three equivalent O(3)Fe6 octahedra, edges with four equivalent O(2)Na2Fe4 octahedra, and edges with two equivalent O(5)Na2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(2) is bonded to two equivalent Na(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form ONa2Fe4 octahedra that share  a cornercorner with one O(3)Fe6 octahedra,  a cornercorner with one O(6)Na4Fe2 octahedra, corners with two equivalent O(1)Fe6 octahedra, corners with two equivalent O(4)Na4Fe2 octahedra,  a cornercorner with one O(5)Na2Fe3 square pyramid,  an edgeedge with one O(3)Fe6 octahedra,  an edgeedge with one O(6)Na4Fe2 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(4)Na4Fe2 octahedra, edges with three equivalent O(2)Na2Fe4 octahedra, and edges with two equivalent O(5)Na2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-18°. In the fourth O site, O(3) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form OFe6 octahedra that share corners with four equivalent O(2)Na2Fe4 octahedra, corners with two equivalent O(5)Na2Fe3 square pyramids, edges with four equivalent O(2)Na2Fe4 octahedra, edges with six equivalent O(1)Fe6 octahedra, and edges with two equivalent O(5)Na2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth O site, O(4) is bonded to four equivalent Na(1) and two equivalent Fe(2) atoms to form ONa4Fe2 octahedra that share corners with four equivalent O(2)Na2Fe4 octahedra, corners with four equivalent O(5)Na2Fe3 square pyramids, edges with three equivalent O(4)Na4Fe2 octahedra, edges with three equivalent O(6)Na4Fe2 octahedra, and edges with four equivalent O(2)Na2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 15-18°. In the sixth O site, O(5) is bonded to two equivalent Na(1), one Fe(3), and two equivalent Fe(1) atoms to form distorted ONa2Fe3 square pyramids that share  a cornercorner with one O(3)Fe6 octahedra, corners with two equivalent O(1)Fe6 octahedra, corners with two equivalent O(2)Na2Fe4 octahedra, corners with four equivalent O(4)Na4Fe2 octahedra,  an edgeedge with one O(3)Fe6 octahedra,  an edgeedge with one O(6)Na4Fe2 octahedra, edges with two equivalent O(1)Fe6 octahedra, and edges with four equivalent O(2)Na2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 7-88°. is represented by the CIF card [CIF]
data_NaFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.461
_cell_length_b   5.461
_cell_length_c   10.266
_cell_angle_alpha   86.408
_cell_angle_beta   86.408
_cell_angle_gamma   120.435
_symmetry_Int_Tables_number   1
_cell_volume   261.898
_cell_formula_units_Z   4
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
  Na  Na0  1  0.453  0.801  0.629  1.0
  Na  Na1  1  0.801  0.453  0.629  1.0
  Na  Na2  1  0.199  0.547  0.371  1.0
  Na  Na3  1  0.547  0.199  0.371  1.0
  Fe  Fe4  1  0.291  0.961  0.127  1.0
  Fe  Fe5  1  0.709  0.039  0.873  1.0
  Fe  Fe6  1  0.165  0.165  0.604  1.0
  Fe  Fe7  1  0.961  0.291  0.127  1.0
  Fe  Fe8  1  0.370  0.370  0.873  1.0
  Fe  Fe9  1  0.630  0.630  0.127  1.0
  Fe  Fe10  1  0.039  0.709  0.873  1.0
  Fe  Fe11  1  0.835  0.835  0.396  1.0
  O  O12  1  0.662  0.338  0.000  1.0
  O  O13  1  0.338  0.662  0.000  1.0
  O  O14  1  0.618  0.909  0.241  1.0
  O  O15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.382  0.091  0.759  1.0
  O  O17  1  0.862  0.138  0.500  1.0
  O  O18  1  0.280  0.280  0.220  1.0
  O  O19  1  0.091  0.382  0.759  1.0
  O  O20  1  0.500  0.500  0.500  1.0
  O  O21  1  0.909  0.618  0.241  1.0
  O  O22  1  0.720  0.720  0.780  1.0
  O  O23  1  0.138  0.862  0.500  1.0
[/CIF]
.
The crystal structure described by NaFe2O3 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form NaO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with five equivalent Na(1)O6 octahedra, and edges with three equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids, edges with two equivalent Na(1)O6 octahedra, edges with four equivalent Fe(3)O6 octahedra, and edges with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Fe site, Fe(2) is bonded to one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted FeO5 square pyramids that share corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Fe(3)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 11-78°. In the third Fe site, Fe(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with eight equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. There are six inequivalent O sites. In the first O site, O(6) is bonded to four equivalent Na(1) and two equivalent Fe(2) atoms to form ONa4Fe2 octahedra that share corners with four equivalent O(2)Na2Fe4 octahedra, edges with four equivalent O(2)Na2Fe4 octahedra, edges with six equivalent O(4)Na4Fe2 octahedra, and edges with two equivalent O(5)Na2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(1) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form OFe6 octahedra that share corners with four equivalent O(2)Na2Fe4 octahedra, corners with two equivalent O(5)Na2Fe3 square pyramids, edges with three equivalent O(1)Fe6 octahedra, edges with three equivalent O(3)Fe6 octahedra, edges with four equivalent O(2)Na2Fe4 octahedra, and edges with two equivalent O(5)Na2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(2) is bonded to two equivalent Na(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form ONa2Fe4 octahedra that share  a cornercorner with one O(3)Fe6 octahedra,  a cornercorner with one O(6)Na4Fe2 octahedra, corners with two equivalent O(1)Fe6 octahedra, corners with two equivalent O(4)Na4Fe2 octahedra,  a cornercorner with one O(5)Na2Fe3 square pyramid,  an edgeedge with one O(3)Fe6 octahedra,  an edgeedge with one O(6)Na4Fe2 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(4)Na4Fe2 octahedra, edges with three equivalent O(2)Na2Fe4 octahedra, and edges with two equivalent O(5)Na2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-18°. In the fourth O site, O(3) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form OFe6 octahedra that share corners with four equivalent O(2)Na2Fe4 octahedra, corners with two equivalent O(5)Na2Fe3 square pyramids, edges with four equivalent O(2)Na2Fe4 octahedra, edges with six equivalent O(1)Fe6 octahedra, and edges with two equivalent O(5)Na2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth O site, O(4) is bonded to four equivalent Na(1) and two equivalent Fe(2) atoms to form ONa4Fe2 octahedra that share corners with four equivalent O(2)Na2Fe4 octahedra, corners with four equivalent O(5)Na2Fe3 square pyramids, edges with three equivalent O(4)Na4Fe2 octahedra, edges with three equivalent O(6)Na4Fe2 octahedra, and edges with four equivalent O(2)Na2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 15-18°. In the sixth O site, O(5) is bonded to two equivalent Na(1), one Fe(3), and two equivalent Fe(1) atoms to form distorted ONa2Fe3 square pyramids that share  a cornercorner with one O(3)Fe6 octahedra, corners with two equivalent O(1)Fe6 octahedra, corners with two equivalent O(2)Na2Fe4 octahedra, corners with four equivalent O(4)Na4Fe2 octahedra,  an edgeedge with one O(3)Fe6 octahedra,  an edgeedge with one O(6)Na4Fe2 octahedra, edges with two equivalent O(1)Fe6 octahedra, and edges with four equivalent O(2)Na2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 7-88°. is represented by the CIF card [CIF]
data_NaFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.461
_cell_length_b   5.461
_cell_length_c   10.266
_cell_angle_alpha   86.408
_cell_angle_beta   86.408
_cell_angle_gamma   120.435
_symmetry_Int_Tables_number   1
_cell_volume   261.898
_cell_formula_units_Z   4
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
  Na  Na0  1  0.453  0.801  0.629  1.0
  Na  Na1  1  0.801  0.453  0.629  1.0
  Na  Na2  1  0.199  0.547  0.371  1.0
  Na  Na3  1  0.547  0.199  0.371  1.0
  Fe  Fe4  1  0.291  0.961  0.127  1.0
  Fe  Fe5  1  0.709  0.039  0.873  1.0
  Fe  Fe6  1  0.165  0.165  0.604  1.0
  Fe  Fe7  1  0.961  0.291  0.127  1.0
  Fe  Fe8  1  0.370  0.370  0.873  1.0
  Fe  Fe9  1  0.630  0.630  0.127  1.0
  Fe  Fe10  1  0.039  0.709  0.873  1.0
  Fe  Fe11  1  0.835  0.835  0.396  1.0
  O  O12  1  0.662  0.338  0.000  1.0
  O  O13  1  0.338  0.662  0.000  1.0
  O  O14  1  0.618  0.909  0.241  1.0
  O  O15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.382  0.091  0.759  1.0
  O  O17  1  0.862  0.138  0.500  1.0
  O  O18  1  0.280  0.280  0.220  1.0
  O  O19  1  0.091  0.382  0.759  1.0
  O  O20  1  0.500  0.500  0.500  1.0
  O  O21  1  0.909  0.618  0.241  1.0
  O  O22  1  0.720  0.720  0.780  1.0
  O  O23  1  0.138  0.862  0.500  1.0
[/CIF]
.