The compound described by Na4FeO5 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(17), one O(5), one O(6), and one O(9) atom. In the second Na site, Na(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(6), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra,  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Na(10)O6 octahedra,  an edgeedge with one Na(16)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(12)O6 octahedra, edges with two equivalent Na(14)O6 octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and edges with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-27°. In the third Na site, Na(3) is bonded to one O(11), one O(15), one O(19), one O(3), one O(5), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Na(8)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  an edgeedge with one Na(11)O6 octahedra,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(8)O6 octahedra, edges with two equivalent Na(15)O6 octahedra, edges with two equivalent Na(7)O6 octahedra, edges with two equivalent Na(9)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. In the fourth Na site, Na(4) is bonded to one O(12), one O(16), one O(20), one O(4), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra, corners with two equivalent Fe(4)O5 square pyramids,  an edgeedge with one Na(12)O6 octahedra,  an edgeedge with one Na(15)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(11)O6 octahedra, edges with two equivalent Na(16)O6 octahedra, edges with two equivalent Na(8)O6 octahedra, and  an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 16-33°. In the fifth Na site, Na(5) is bonded to one O(1), one O(10), one O(14), one O(17), one O(6), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(10)O6 octahedra,  a cornercorner with one Na(14)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Na(12)O6 octahedra,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(10)O6 octahedra, edges with two equivalent Na(14)O6 octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 21-24°. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(16), one O(18), one O(2), and one O(8) atom. In the seventh Na site, Na(7) is bonded to one O(11), one O(13), one O(19), one O(3), one O(5), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Na(8)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  an edgeedge with one Na(10)O6 octahedra,  an edgeedge with one Na(15)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(13)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(9)O6 octahedra, and  an edgeedge with one Fe(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-32°. In the eighth Na site, Na(8) is bonded to one O(11), one O(12), one O(15), one O(20), one O(4), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra, corners with two equivalent Fe(4)O5 square pyramids,  an edgeedge with one Na(16)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Na(9)O6 octahedra, edges with two equivalent Na(11)O6 octahedra, edges with two equivalent Na(15)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-33°. In the ninth Na site, Na(9) is bonded to one O(11), one O(13), one O(15), one O(19), one O(3), and one O(5) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(10)O6 octahedra,  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Na(15)O6 octahedra,  an edgeedge with one Na(8)O6 octahedra, edges with two equivalent Na(13)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(7)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-32°. In the tenth Na site, Na(10) is bonded to one O(1), one O(13), one O(14), one O(17), one O(6), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(7)O6 octahedra, edges with two equivalent Na(14)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 19-28°. In the eleventh Na site, Na(11) is bonded to one O(12), one O(15), one O(16), one O(20), one O(4), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra,  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Na(8)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(16)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(15)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(8)O6 octahedra, and  an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-33°. In the twelfth Na site, Na(12) is bonded to one O(10), one O(14), one O(16), one O(18), one O(2), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(10)O6 octahedra,  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(14)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(14)O6 octahedra,  an edgeedge with one Na(4)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(16)O6 octahedra, edges with two equivalent Na(2)O6 octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and edges with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 20-27°. In the thirteenth Na site, Na(13) is bonded to one O(13), one O(17), one O(19), one O(3), one O(5), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(10)O6 octahedra,  a cornercorner with one Na(14)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Na(10)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(7)O6 octahedra, edges with two equivalent Na(9)O6 octahedra, and  an edgeedge with one Fe(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 17-32°. In the fourteenth Na site, Na(14) is bonded to one O(1), one O(10), one O(14), one O(17), one O(18), and one O(6) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids,  an edgeedge with one Na(12)O6 octahedra, edges with two equivalent Na(10)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(5)O6 octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 21-26°. In the fifteenth Na site, Na(15) is bonded to one O(11), one O(15), one O(19), one O(20), one O(4), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra,  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Na(8)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(4)O6 octahedra,  an edgeedge with one Na(7)O6 octahedra,  an edgeedge with one Na(9)O6 octahedra, edges with two equivalent Na(11)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(8)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-33°. In the sixteenth Na site, Na(16) is bonded to one O(12), one O(16), one O(18), one O(2), one O(20), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(14)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(11)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(8)O6 octahedra, edges with two equivalent Na(12)O6 octahedra, edges with two equivalent Na(4)O6 octahedra,  an edgeedge with one Fe(2)O5 square pyramid, and edges with two equivalent Fe(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-25°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(17), one O(5), and one O(9) atom to form FeO5 square pyramids that share  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra, corners with two equivalent Na(13)O6 octahedra, corners with two equivalent Na(9)O6 octahedra,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(14)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra,  an edgeedge with one Na(7)O6 octahedra, and edges with two equivalent Na(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-72°. In the second Fe site, Fe(2) is bonded to one O(10), one O(14), one O(18), one O(2), and one O(6) atom to form FeO5 square pyramids that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra, corners with two equivalent Na(10)O6 octahedra, corners with two equivalent Na(14)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(14)O6 octahedra,  an edgeedge with one Na(16)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(12)O6 octahedra, and edges with two equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-70°. In the third Fe site, Fe(3) is bonded to one O(11), one O(15), one O(19), one O(3), one O(4), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra,  an edgeedge with one Na(11)O6 octahedra,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(4)O6 octahedra,  an edgeedge with one Na(7)O6 octahedra, edges with two equivalent Na(15)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(8)O6 octahedra, and edges with two equivalent Na(9)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(16), one O(2), one O(20), and one O(8) atom to form FeO5 square pyramids that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(8)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Na(11)O6 octahedra,  an edgeedge with one Na(12)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(4)O6 octahedra, and edges with two equivalent Na(16)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-73°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(10), one Na(14), one Na(5), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing ONa4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-85°. In the second O site, O(2) is bonded to one Na(12), one Na(16), one Na(2), one Na(6), one Fe(2), and one Fe(4) atom to form edge-sharing ONa4Fe2 octahedra. In the third O site, O(3) is bonded to one Na(13), one Na(3), one Na(7), one Na(9), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONa4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-82°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(11), one Na(15), one Na(4), one Na(8), and one Fe(3) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(13), one Na(3), one Na(7), one Na(9), and one Fe(1) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(6)Na5Fe octahedra,  a cornercorner with one O(7)Na5Fe octahedra, corners with two equivalent O(3)Na4Fe trigonal bipyramids, edges with two equivalent O(19)Na5Fe octahedra,  an edgeedge with one O(1)Na4Fe trigonal bipyramid, and  an edgeedge with one O(3)Na4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-18°. In the sixth O site, O(6) is bonded to one Na(1), one Na(10), one Na(14), one Na(2), one Na(5), and one Fe(2) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(5)Na5Fe octahedra, corners with two equivalent O(1)Na4Fe trigonal bipyramids,  an edgeedge with one O(2)Na4Fe2 octahedra, and  an edgeedge with one O(1)Na4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 18°. In the seventh O site, O(7) is bonded to one Na(11), one Na(15), one Na(3), one Na(4), one Na(8), and one Fe(3) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(19)Na5Fe octahedra,  a cornercorner with one O(5)Na5Fe octahedra,  an edgeedge with one O(19)Na5Fe octahedra, edges with two equivalent O(20)Na5Fe octahedra, and  an edgeedge with one O(3)Na4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-17°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Na(12), one Na(16), one Na(2), one Na(4), one Na(6), and one Fe(4) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Na(1), one Na(10), one Na(13), one Na(5), one Na(7), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Na(12), one Na(14), one Na(2), one Na(5), one Na(6), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Na(15), one Na(3), one Na(7), one Na(8), one Na(9), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Na(11), one Na(16), one Na(4), one Na(6), one Na(8), and one Fe(4) atom. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Na(1), one Na(10), one Na(13), one Na(7), one Na(9), and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to one Na(10), one Na(12), one Na(14), one Na(2), one Na(5), and one Fe(2) atom. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Na(11), one Na(15), one Na(3), one Na(8), one Na(9), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Na(11), one Na(12), one Na(16), one Na(4), one Na(6), and one Fe(4) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Na(1), one Na(10), one Na(13), one Na(14), one Na(5), and one Fe(1) atom. In the eighteenth O site, O(18) is bonded in a 6-coordinate geometry to one Na(12), one Na(14), one Na(16), one Na(2), one Na(6), and one Fe(2) atom. In the nineteenth O site, O(19) is bonded to one Na(13), one Na(15), one Na(3), one Na(7), one Na(9), and one Fe(3) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(20)Na5Fe octahedra,  a cornercorner with one O(7)Na5Fe octahedra,  a cornercorner with one O(3)Na4Fe trigonal bipyramid,  an edgeedge with one O(7)Na5Fe octahedra, edges with two equivalent O(5)Na5Fe octahedra, and edges with two equivalent O(3)Na4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-17°. In the twentieth O site, O(20) is bonded to one Na(11), one Na(15), one Na(16), one Na(4), one Na(8), and one Fe(4) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(19)Na5Fe octahedra,  an edgeedge with one O(2)Na4Fe2 octahedra, and edges with two equivalent O(7)Na5Fe octahedra. The corner-sharing octahedral tilt angles are 17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4FeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.726
_cell_length_c   16.164
_cell_angle_alpha   95.177
_cell_angle_beta   95.351
_cell_angle_gamma   79.451
_symmetry_Int_Tables_number   1
_cell_volume   512.948
_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  0.705  0.503  0.693  1.0
  Na  Na1  1  0.957  0.746  0.448  1.0
  Na  Na2  1  0.442  0.246  0.946  1.0
  Na  Na3  1  0.181  0.987  0.202  1.0
  Na  Na4  1  0.596  0.016  0.597  1.0
  Na  Na5  1  0.837  0.246  0.349  1.0
  Na  Na6  1  0.342  0.761  0.847  1.0
  Na  Na7  1  0.091  0.503  0.106  1.0
  Na  Na8  1  0.902  0.490  0.896  1.0
  Na  Na9  1  0.156  0.748  0.643  1.0
  Na  Na10  1  0.647  0.230  0.153  1.0
  Na  Na11  1  0.402  0.999  0.398  1.0
  Na  Na12  1  0.810  0.009  0.799  1.0
  Na  Na13  1  0.069  0.261  0.549  1.0
  Na  Na14  1  0.554  0.744  0.057  1.0
  Na  Na15  1  0.297  0.497  0.301  1.0
  Fe  Fe16  1  0.272  0.287  0.738  1.0
  Fe  Fe17  1  0.528  0.535  0.482  1.0
  Fe  Fe18  1  0.998  0.995  0.001  1.0
  Fe  Fe19  1  0.727  0.723  0.266  1.0
  O  O20  1  0.362  0.365  0.647  1.0
  O  O21  1  0.625  0.626  0.375  1.0
  O  O22  1  0.093  0.094  0.906  1.0
  O  O23  1  0.901  0.900  0.095  1.0
  O  O24  1  0.512  0.360  0.812  1.0
  O  O25  1  0.770  0.622  0.558  1.0
  O  O26  1  0.257  0.105  0.063  1.0
  O  O27  1  0.994  0.851  0.311  1.0
  O  O28  1  0.422  0.968  0.733  1.0
  O  O29  1  0.687  0.219  0.482  1.0
  O  O30  1  0.189  0.696  0.981  1.0
  O  O31  1  0.929  0.442  0.233  1.0
  O  O32  1  0.060  0.549  0.768  1.0
  O  O33  1  0.320  0.806  0.517  1.0
  O  O34  1  0.807  0.296  0.020  1.0
  O  O35  1  0.553  0.032  0.268  1.0
  O  O36  1  0.017  0.138  0.694  1.0
  O  O37  1  0.265  0.391  0.440  1.0
  O  O38  1  0.740  0.887  0.938  1.0
  O  O39  1  0.486  0.629  0.191  1.0
[/CIF]
.
The compound described by Na4FeO5 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(17), one O(5), one O(6), and one O(9) atom. In the second Na site, Na(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(6), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra,  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Na(10)O6 octahedra,  an edgeedge with one Na(16)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(12)O6 octahedra, edges with two equivalent Na(14)O6 octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and edges with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-27°. In the third Na site, Na(3) is bonded to one O(11), one O(15), one O(19), one O(3), one O(5), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Na(8)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  an edgeedge with one Na(11)O6 octahedra,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(8)O6 octahedra, edges with two equivalent Na(15)O6 octahedra, edges with two equivalent Na(7)O6 octahedra, edges with two equivalent Na(9)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. In the fourth Na site, Na(4) is bonded to one O(12), one O(16), one O(20), one O(4), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra, corners with two equivalent Fe(4)O5 square pyramids,  an edgeedge with one Na(12)O6 octahedra,  an edgeedge with one Na(15)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(11)O6 octahedra, edges with two equivalent Na(16)O6 octahedra, edges with two equivalent Na(8)O6 octahedra, and  an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 16-33°. In the fifth Na site, Na(5) is bonded to one O(1), one O(10), one O(14), one O(17), one O(6), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(10)O6 octahedra,  a cornercorner with one Na(14)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Na(12)O6 octahedra,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(10)O6 octahedra, edges with two equivalent Na(14)O6 octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 21-24°. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(16), one O(18), one O(2), and one O(8) atom. In the seventh Na site, Na(7) is bonded to one O(11), one O(13), one O(19), one O(3), one O(5), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Na(8)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  an edgeedge with one Na(10)O6 octahedra,  an edgeedge with one Na(15)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(13)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(9)O6 octahedra, and  an edgeedge with one Fe(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-32°. In the eighth Na site, Na(8) is bonded to one O(11), one O(12), one O(15), one O(20), one O(4), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra, corners with two equivalent Fe(4)O5 square pyramids,  an edgeedge with one Na(16)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Na(9)O6 octahedra, edges with two equivalent Na(11)O6 octahedra, edges with two equivalent Na(15)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-33°. In the ninth Na site, Na(9) is bonded to one O(11), one O(13), one O(15), one O(19), one O(3), and one O(5) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(10)O6 octahedra,  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Na(15)O6 octahedra,  an edgeedge with one Na(8)O6 octahedra, edges with two equivalent Na(13)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(7)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-32°. In the tenth Na site, Na(10) is bonded to one O(1), one O(13), one O(14), one O(17), one O(6), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(7)O6 octahedra, edges with two equivalent Na(14)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 19-28°. In the eleventh Na site, Na(11) is bonded to one O(12), one O(15), one O(16), one O(20), one O(4), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra,  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Na(8)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(16)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(15)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(8)O6 octahedra, and  an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-33°. In the twelfth Na site, Na(12) is bonded to one O(10), one O(14), one O(16), one O(18), one O(2), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(10)O6 octahedra,  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(14)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(14)O6 octahedra,  an edgeedge with one Na(4)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(16)O6 octahedra, edges with two equivalent Na(2)O6 octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and edges with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 20-27°. In the thirteenth Na site, Na(13) is bonded to one O(13), one O(17), one O(19), one O(3), one O(5), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(10)O6 octahedra,  a cornercorner with one Na(14)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Na(10)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Na(7)O6 octahedra, edges with two equivalent Na(9)O6 octahedra, and  an edgeedge with one Fe(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 17-32°. In the fourteenth Na site, Na(14) is bonded to one O(1), one O(10), one O(14), one O(17), one O(18), and one O(6) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids,  an edgeedge with one Na(12)O6 octahedra, edges with two equivalent Na(10)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(5)O6 octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 21-26°. In the fifteenth Na site, Na(15) is bonded to one O(11), one O(15), one O(19), one O(20), one O(4), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(13)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra,  a cornercorner with one Na(4)O6 octahedra,  a cornercorner with one Na(8)O6 octahedra,  a cornercorner with one Na(9)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(4)O6 octahedra,  an edgeedge with one Na(7)O6 octahedra,  an edgeedge with one Na(9)O6 octahedra, edges with two equivalent Na(11)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(8)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-33°. In the sixteenth Na site, Na(16) is bonded to one O(12), one O(16), one O(18), one O(2), one O(20), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(14)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(11)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(8)O6 octahedra, edges with two equivalent Na(12)O6 octahedra, edges with two equivalent Na(4)O6 octahedra,  an edgeedge with one Fe(2)O5 square pyramid, and edges with two equivalent Fe(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-25°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(17), one O(5), and one O(9) atom to form FeO5 square pyramids that share  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra, corners with two equivalent Na(13)O6 octahedra, corners with two equivalent Na(9)O6 octahedra,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(14)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra,  an edgeedge with one Na(7)O6 octahedra, and edges with two equivalent Na(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-72°. In the second Fe site, Fe(2) is bonded to one O(10), one O(14), one O(18), one O(2), and one O(6) atom to form FeO5 square pyramids that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(5)O6 octahedra, corners with two equivalent Na(10)O6 octahedra, corners with two equivalent Na(14)O6 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  an edgeedge with one Na(14)O6 octahedra,  an edgeedge with one Na(16)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(12)O6 octahedra, and edges with two equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-70°. In the third Fe site, Fe(3) is bonded to one O(11), one O(15), one O(19), one O(3), one O(4), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra,  an edgeedge with one Na(11)O6 octahedra,  an edgeedge with one Na(13)O6 octahedra,  an edgeedge with one Na(4)O6 octahedra,  an edgeedge with one Na(7)O6 octahedra, edges with two equivalent Na(15)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(8)O6 octahedra, and edges with two equivalent Na(9)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(16), one O(2), one O(20), and one O(8) atom to form FeO5 square pyramids that share  a cornercorner with one Na(11)O6 octahedra,  a cornercorner with one Na(12)O6 octahedra,  a cornercorner with one Na(15)O6 octahedra,  a cornercorner with one Na(16)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(8)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  an edgeedge with one Na(11)O6 octahedra,  an edgeedge with one Na(12)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(4)O6 octahedra, and edges with two equivalent Na(16)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-73°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(10), one Na(14), one Na(5), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing ONa4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-85°. In the second O site, O(2) is bonded to one Na(12), one Na(16), one Na(2), one Na(6), one Fe(2), and one Fe(4) atom to form edge-sharing ONa4Fe2 octahedra. In the third O site, O(3) is bonded to one Na(13), one Na(3), one Na(7), one Na(9), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONa4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-82°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(11), one Na(15), one Na(4), one Na(8), and one Fe(3) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(13), one Na(3), one Na(7), one Na(9), and one Fe(1) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(6)Na5Fe octahedra,  a cornercorner with one O(7)Na5Fe octahedra, corners with two equivalent O(3)Na4Fe trigonal bipyramids, edges with two equivalent O(19)Na5Fe octahedra,  an edgeedge with one O(1)Na4Fe trigonal bipyramid, and  an edgeedge with one O(3)Na4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-18°. In the sixth O site, O(6) is bonded to one Na(1), one Na(10), one Na(14), one Na(2), one Na(5), and one Fe(2) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(5)Na5Fe octahedra, corners with two equivalent O(1)Na4Fe trigonal bipyramids,  an edgeedge with one O(2)Na4Fe2 octahedra, and  an edgeedge with one O(1)Na4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 18°. In the seventh O site, O(7) is bonded to one Na(11), one Na(15), one Na(3), one Na(4), one Na(8), and one Fe(3) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(19)Na5Fe octahedra,  a cornercorner with one O(5)Na5Fe octahedra,  an edgeedge with one O(19)Na5Fe octahedra, edges with two equivalent O(20)Na5Fe octahedra, and  an edgeedge with one O(3)Na4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-17°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Na(12), one Na(16), one Na(2), one Na(4), one Na(6), and one Fe(4) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Na(1), one Na(10), one Na(13), one Na(5), one Na(7), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Na(12), one Na(14), one Na(2), one Na(5), one Na(6), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Na(15), one Na(3), one Na(7), one Na(8), one Na(9), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Na(11), one Na(16), one Na(4), one Na(6), one Na(8), and one Fe(4) atom. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Na(1), one Na(10), one Na(13), one Na(7), one Na(9), and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to one Na(10), one Na(12), one Na(14), one Na(2), one Na(5), and one Fe(2) atom. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Na(11), one Na(15), one Na(3), one Na(8), one Na(9), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Na(11), one Na(12), one Na(16), one Na(4), one Na(6), and one Fe(4) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Na(1), one Na(10), one Na(13), one Na(14), one Na(5), and one Fe(1) atom. In the eighteenth O site, O(18) is bonded in a 6-coordinate geometry to one Na(12), one Na(14), one Na(16), one Na(2), one Na(6), and one Fe(2) atom. In the nineteenth O site, O(19) is bonded to one Na(13), one Na(15), one Na(3), one Na(7), one Na(9), and one Fe(3) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(20)Na5Fe octahedra,  a cornercorner with one O(7)Na5Fe octahedra,  a cornercorner with one O(3)Na4Fe trigonal bipyramid,  an edgeedge with one O(7)Na5Fe octahedra, edges with two equivalent O(5)Na5Fe octahedra, and edges with two equivalent O(3)Na4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-17°. In the twentieth O site, O(20) is bonded to one Na(11), one Na(15), one Na(16), one Na(4), one Na(8), and one Fe(4) atom to form distorted ONa5Fe octahedra that share  a cornercorner with one O(19)Na5Fe octahedra,  an edgeedge with one O(2)Na4Fe2 octahedra, and edges with two equivalent O(7)Na5Fe octahedra. The corner-sharing octahedral tilt angles are 17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4FeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.726
_cell_length_c   16.164
_cell_angle_alpha   95.177
_cell_angle_beta   95.351
_cell_angle_gamma   79.451
_symmetry_Int_Tables_number   1
_cell_volume   512.948
_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  0.705  0.503  0.693  1.0
  Na  Na1  1  0.957  0.746  0.448  1.0
  Na  Na2  1  0.442  0.246  0.946  1.0
  Na  Na3  1  0.181  0.987  0.202  1.0
  Na  Na4  1  0.596  0.016  0.597  1.0
  Na  Na5  1  0.837  0.246  0.349  1.0
  Na  Na6  1  0.342  0.761  0.847  1.0
  Na  Na7  1  0.091  0.503  0.106  1.0
  Na  Na8  1  0.902  0.490  0.896  1.0
  Na  Na9  1  0.156  0.748  0.643  1.0
  Na  Na10  1  0.647  0.230  0.153  1.0
  Na  Na11  1  0.402  0.999  0.398  1.0
  Na  Na12  1  0.810  0.009  0.799  1.0
  Na  Na13  1  0.069  0.261  0.549  1.0
  Na  Na14  1  0.554  0.744  0.057  1.0
  Na  Na15  1  0.297  0.497  0.301  1.0
  Fe  Fe16  1  0.272  0.287  0.738  1.0
  Fe  Fe17  1  0.528  0.535  0.482  1.0
  Fe  Fe18  1  0.998  0.995  0.001  1.0
  Fe  Fe19  1  0.727  0.723  0.266  1.0
  O  O20  1  0.362  0.365  0.647  1.0
  O  O21  1  0.625  0.626  0.375  1.0
  O  O22  1  0.093  0.094  0.906  1.0
  O  O23  1  0.901  0.900  0.095  1.0
  O  O24  1  0.512  0.360  0.812  1.0
  O  O25  1  0.770  0.622  0.558  1.0
  O  O26  1  0.257  0.105  0.063  1.0
  O  O27  1  0.994  0.851  0.311  1.0
  O  O28  1  0.422  0.968  0.733  1.0
  O  O29  1  0.687  0.219  0.482  1.0
  O  O30  1  0.189  0.696  0.981  1.0
  O  O31  1  0.929  0.442  0.233  1.0
  O  O32  1  0.060  0.549  0.768  1.0
  O  O33  1  0.320  0.806  0.517  1.0
  O  O34  1  0.807  0.296  0.020  1.0
  O  O35  1  0.553  0.032  0.268  1.0
  O  O36  1  0.017  0.138  0.694  1.0
  O  O37  1  0.265  0.391  0.440  1.0
  O  O38  1  0.740  0.887  0.938  1.0
  O  O39  1  0.486  0.629  0.191  1.0
[/CIF]
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