The crystal structure described by Ti4(Fe2O5)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(26), one O(28), one O(3), one O(5), and one O(7) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(12)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the second Ti site, Ti(2) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(12)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(12), one O(15), one O(17), one O(19), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-62°. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(16), one O(18), one O(21), one O(23), and one O(25) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(7)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra,  an edgeedge with one Fe(10)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and  a faceface with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(14), one O(16), one O(17), one O(19), and one O(21) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(8)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  a faceface with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-62°. In the seventh Ti site, Ti(7) is bonded to one O(20), one O(22), one O(24), one O(27), one O(29), and one O(30) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(7)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra,  an edgeedge with one Fe(12)O6 octahedra, edges with two equivalent Fe(10)O6 octahedra, and  a faceface with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the eighth Ti site, Ti(8) is bonded to one O(22), one O(24), one O(26), one O(27), one O(29), and one O(30) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra, corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, edges with two equivalent Fe(11)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(28), one O(3), one O(5), and one O(7) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(11)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-67°. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-67°. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(2), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(14), one O(15), one O(17), and one O(19) atom to form distorted FeO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-66°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(13), one O(15), one O(17), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. In the seventh Fe site, Fe(7) is bonded to one O(16), one O(18), one O(20), one O(21), one O(23), and one O(25) atom to form FeO6 octahedra that share  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the eighth Fe site, Fe(8) is bonded to one O(12), one O(14), one O(16), one O(19), one O(21), and one O(23) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(9)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the ninth Fe site, Fe(9) is bonded to one O(18), one O(20), one O(22), one O(23), one O(25), and one O(27) atom to form FeO6 octahedra that share  a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(10)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and  a faceface with one Fe(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-65°. In the tenth Fe site, Fe(10) is bonded to one O(18), one O(20), one O(22), one O(25), one O(27), and one O(29) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(11)O6 octahedra, corners with two equivalent Fe(9)O6 octahedra, corners with three equivalent Ti(8)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and  a faceface with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. In the eleventh Fe site, Fe(11) is bonded to one O(24), one O(26), one O(28), one O(29), one O(3), and one O(30) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(10)O6 octahedra, corners with two equivalent Fe(12)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and  a faceface with one Fe(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-68°. In the twelfth Fe site, Fe(12) is bonded to one O(24), one O(26), one O(28), one O(3), one O(30), and one O(5) atom to form distorted FeO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Fe(11)O6 octahedra, corners with three equivalent Ti(8)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Fe(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-68°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Ti(3), one Fe(1), and one Fe(3) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(26)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(4)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(9)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(7)Ti2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ti(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Fe(11), and one Fe(12) atom. In the fourth O site, O(4) is bonded to one Ti(2), one Ti(3), one Fe(2), and one Fe(3) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(1)Ti2Fe2 trigonal pyramids, corners with two equivalent O(7)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(11)TiFe3 trigonal pyramid,  an edgeedge with one O(13)TiFe3 trigonal pyramid, and edges with two equivalent O(9)Ti2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(3), one Fe(1), and one Fe(12) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Ti(2), one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Ti(1), one Ti(3), one Fe(1), and one Fe(3) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(26)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(4)Ti2Fe2 trigonal pyramids, corners with two equivalent O(9)Ti2Fe2 trigonal pyramids, and edges with two equivalent O(1)Ti2Fe2 trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(4), one Fe(5), and one Fe(6) atom. In the ninth O site, O(9) is bonded to one Ti(2), one Ti(3), one Fe(2), and one Fe(3) atom to form distorted OTi2Fe2 trigonal pyramids that share corners with two equivalent O(7)Ti2Fe2 trigonal pyramids, corners with two equivalent O(13)TiFe3 trigonal pyramids, corners with three equivalent O(11)TiFe3 trigonal pyramids,  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(4)Ti2Fe2 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ti(4), one Fe(4), one Fe(5), and one Fe(6) atom. In the eleventh O site, O(11) is bonded to one Ti(2), one Fe(2), one Fe(3), and one Fe(5) atom to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(4)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(7)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(13)TiFe3 trigonal pyramid,  a cornercorner with one O(15)TiFe3 trigonal pyramid, corners with three equivalent O(9)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(4)Ti2Fe2 trigonal pyramid, and  an edgeedge with one O(13)TiFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(6), one Fe(4), and one Fe(8) atom. In the thirteenth O site, O(13) is bonded to one Ti(2), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(9)Ti2Fe2 trigonal pyramids, corners with two equivalent O(15)TiFe3 trigonal pyramids,  an edgeedge with one O(4)Ti2Fe2 trigonal pyramid, and  an edgeedge with one O(11)TiFe3 trigonal pyramid. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Ti(5), one Ti(6), one Fe(4), and one Fe(8) atom. In the fifteenth O site, O(15) is bonded to one Ti(4), one Fe(4), one Fe(5), and one Fe(6) atom to form distorted corner-sharing OTiFe3 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(5), one Ti(6), one Fe(7), and one Fe(8) atom. In the seventeenth O site, O(17) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(6), one Fe(4), and one Fe(6) atom. In the eighteenth O site, O(18) is bonded to one Ti(5), one Fe(10), one Fe(7), and one Fe(9) atom to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(20)TiFe3 trigonal pyramid, corners with two equivalent O(21)Ti2Fe2 trigonal pyramids, corners with two equivalent O(22)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(27)Ti2Fe2 trigonal pyramid, and  an edgeedge with one O(20)TiFe3 trigonal pyramid. In the nineteenth O site, O(19) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(6), one Fe(4), and one Fe(8) atom. In the twentieth O site, O(20) is bonded to one Ti(7), one Fe(10), one Fe(7), and one Fe(9) atom to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(21)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(27)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(18)TiFe3 trigonal pyramid, corners with three equivalent O(22)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(27)Ti2Fe2 trigonal pyramid, and  an edgeedge with one O(18)TiFe3 trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Ti(5), one Ti(6), one Fe(7), and one Fe(8) atom to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the twenty-second O site, O(22) is bonded to one Ti(7), one Ti(8), one Fe(10), and one Fe(9) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(26)Ti2Fe2 trigonal pyramid, corners with two equivalent O(18)TiFe3 trigonal pyramids, corners with three equivalent O(20)TiFe3 trigonal pyramids, and edges with two equivalent O(27)Ti2Fe2 trigonal pyramids. In the twenty-third O site, O(23) is bonded in a distorted see-saw-like geometry to one Ti(5), one Fe(7), one Fe(8), and one Fe(9) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ti(7), one Ti(8), one Fe(11), and one Fe(12) atom. In the twenty-fifth O site, O(25) is bonded in a see-saw-like geometry to one Ti(5), one Fe(10), one Fe(7), and one Fe(9) atom. In the twenty-sixth O site, O(26) is bonded to one Ti(1), one Ti(8), one Fe(11), and one Fe(12) atom to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Ti(7), one Ti(8), one Fe(10), and one Fe(9) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(26)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(20)TiFe3 trigonal pyramid,  an edgeedge with one O(18)TiFe3 trigonal pyramid,  an edgeedge with one O(20)TiFe3 trigonal pyramid, and edges with two equivalent O(22)Ti2Fe2 trigonal pyramids. In the twenty-eighth O site, O(28) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Fe(11), and one Fe(12) atom. In the twenty-ninth O site, O(29) is bonded in a distorted see-saw-like geometry to one Ti(7), one Ti(8), one Fe(10), and one Fe(11) atom. In the thirtieth O site, O(30) is bonded in a distorted see-saw-like geometry to one Ti(7), one Ti(8), one Fe(11), and one Fe(12) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti4(Fe2O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   5.527
_cell_length_c   21.415
_cell_angle_alpha   94.108
_cell_angle_beta   90.151
_cell_angle_gamma   118.083
_symmetry_Int_Tables_number   1
_cell_volume   542.601
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.769  0.580  0.970  1.0
  Ti  Ti1  1  0.104  0.218  0.730  1.0
  Ti  Ti2  1  0.083  0.189  0.873  1.0
  Ti  Ti3  1  0.985  0.989  0.574  1.0
  Ti  Ti4  1  0.601  0.198  0.371  1.0
  Ti  Ti5  1  0.299  0.590  0.475  1.0
  Ti  Ti6  1  0.205  0.394  0.172  1.0
  Ti  Ti7  1  0.922  0.822  0.127  1.0
  Fe  Fe8  1  0.494  0.998  0.926  1.0
  Fe  Fe9  1  0.399  0.801  0.772  1.0
  Fe  Fe10  1  0.798  0.609  0.827  1.0
  Fe  Fe11  1  0.695  0.400  0.527  1.0
  Fe  Fe12  1  0.704  0.391  0.671  1.0
  Fe  Fe13  1  0.402  0.799  0.630  1.0
  Fe  Fe14  1  0.310  0.615  0.331  1.0
  Fe  Fe15  1  0.001  0.998  0.427  1.0
  Fe  Fe16  1  0.895  0.787  0.271  1.0
  Fe  Fe17  1  0.603  0.195  0.230  1.0
  Fe  Fe18  1  0.493  0.995  0.070  1.0
  Fe  Fe19  1  0.202  0.405  0.030  1.0
  O  O20  1  0.039  0.824  0.910  1.0
  O  O21  1  0.663  0.904  0.848  1.0
  O  O22  1  0.560  0.758  0.989  1.0
  O  O23  1  0.054  0.423  0.813  1.0
  O  O24  1  0.977  0.320  0.944  1.0
  O  O25  1  0.708  0.055  0.711  1.0
  O  O26  1  0.506  0.364  0.886  1.0
  O  O27  1  0.236  0.113  0.649  1.0
  O  O28  1  0.120  0.971  0.787  1.0
  O  O29  1  0.703  0.642  0.611  1.0
  O  O30  1  0.552  0.481  0.748  1.0
  O  O31  1  0.231  0.228  0.514  1.0
  O  O32  1  0.126  0.556  0.692  1.0
  O  O33  1  0.838  0.311  0.443  1.0
  O  O34  1  0.750  0.153  0.591  1.0
  O  O35  1  0.290  0.825  0.413  1.0
  O  O36  1  0.168  0.715  0.542  1.0
  O  O37  1  0.870  0.442  0.316  1.0
  O  O38  1  0.697  0.762  0.492  1.0
  O  O39  1  0.433  0.504  0.249  1.0
  O  O40  1  0.358  0.363  0.388  1.0
  O  O41  1  0.885  0.040  0.212  1.0
  O  O42  1  0.746  0.906  0.345  1.0
  O  O43  1  0.488  0.640  0.120  1.0
  O  O44  1  0.308  0.952  0.295  1.0
  O  O45  1  0.014  0.696  0.050  1.0
  O  O46  1  0.958  0.573  0.185  1.0
  O  O47  1  0.489  0.246  0.007  1.0
  O  O48  1  0.332  0.102  0.151  1.0
  O  O49  1  0.936  0.158  0.096  1.0
[/CIF]
.
The crystal structure described by Ti4(Fe2O5)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(26), one O(28), one O(3), one O(5), and one O(7) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(12)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the second Ti site, Ti(2) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(12)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(12), one O(15), one O(17), one O(19), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-62°. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(16), one O(18), one O(21), one O(23), and one O(25) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(7)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra,  an edgeedge with one Fe(10)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and  a faceface with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(14), one O(16), one O(17), one O(19), and one O(21) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(8)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  a faceface with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-62°. In the seventh Ti site, Ti(7) is bonded to one O(20), one O(22), one O(24), one O(27), one O(29), and one O(30) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(7)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra,  an edgeedge with one Fe(12)O6 octahedra, edges with two equivalent Fe(10)O6 octahedra, and  a faceface with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the eighth Ti site, Ti(8) is bonded to one O(22), one O(24), one O(26), one O(27), one O(29), and one O(30) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra, corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, edges with two equivalent Fe(11)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(28), one O(3), one O(5), and one O(7) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(11)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-67°. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-67°. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(2), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(14), one O(15), one O(17), and one O(19) atom to form distorted FeO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-66°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(13), one O(15), one O(17), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. In the seventh Fe site, Fe(7) is bonded to one O(16), one O(18), one O(20), one O(21), one O(23), and one O(25) atom to form FeO6 octahedra that share  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the eighth Fe site, Fe(8) is bonded to one O(12), one O(14), one O(16), one O(19), one O(21), and one O(23) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(9)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the ninth Fe site, Fe(9) is bonded to one O(18), one O(20), one O(22), one O(23), one O(25), and one O(27) atom to form FeO6 octahedra that share  a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(10)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and  a faceface with one Fe(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-65°. In the tenth Fe site, Fe(10) is bonded to one O(18), one O(20), one O(22), one O(25), one O(27), and one O(29) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(11)O6 octahedra, corners with two equivalent Fe(9)O6 octahedra, corners with three equivalent Ti(8)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and  a faceface with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. In the eleventh Fe site, Fe(11) is bonded to one O(24), one O(26), one O(28), one O(29), one O(3), and one O(30) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(10)O6 octahedra, corners with two equivalent Fe(12)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and  a faceface with one Fe(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-68°. In the twelfth Fe site, Fe(12) is bonded to one O(24), one O(26), one O(28), one O(3), one O(30), and one O(5) atom to form distorted FeO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Fe(11)O6 octahedra, corners with three equivalent Ti(8)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Fe(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-68°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Ti(3), one Fe(1), and one Fe(3) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(26)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(4)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(9)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(7)Ti2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ti(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Fe(11), and one Fe(12) atom. In the fourth O site, O(4) is bonded to one Ti(2), one Ti(3), one Fe(2), and one Fe(3) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(1)Ti2Fe2 trigonal pyramids, corners with two equivalent O(7)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(11)TiFe3 trigonal pyramid,  an edgeedge with one O(13)TiFe3 trigonal pyramid, and edges with two equivalent O(9)Ti2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(3), one Fe(1), and one Fe(12) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Ti(2), one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Ti(1), one Ti(3), one Fe(1), and one Fe(3) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(26)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(4)Ti2Fe2 trigonal pyramids, corners with two equivalent O(9)Ti2Fe2 trigonal pyramids, and edges with two equivalent O(1)Ti2Fe2 trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(4), one Fe(5), and one Fe(6) atom. In the ninth O site, O(9) is bonded to one Ti(2), one Ti(3), one Fe(2), and one Fe(3) atom to form distorted OTi2Fe2 trigonal pyramids that share corners with two equivalent O(7)Ti2Fe2 trigonal pyramids, corners with two equivalent O(13)TiFe3 trigonal pyramids, corners with three equivalent O(11)TiFe3 trigonal pyramids,  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(4)Ti2Fe2 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ti(4), one Fe(4), one Fe(5), and one Fe(6) atom. In the eleventh O site, O(11) is bonded to one Ti(2), one Fe(2), one Fe(3), and one Fe(5) atom to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(4)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(7)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(13)TiFe3 trigonal pyramid,  a cornercorner with one O(15)TiFe3 trigonal pyramid, corners with three equivalent O(9)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(4)Ti2Fe2 trigonal pyramid, and  an edgeedge with one O(13)TiFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(6), one Fe(4), and one Fe(8) atom. In the thirteenth O site, O(13) is bonded to one Ti(2), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(9)Ti2Fe2 trigonal pyramids, corners with two equivalent O(15)TiFe3 trigonal pyramids,  an edgeedge with one O(4)Ti2Fe2 trigonal pyramid, and  an edgeedge with one O(11)TiFe3 trigonal pyramid. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Ti(5), one Ti(6), one Fe(4), and one Fe(8) atom. In the fifteenth O site, O(15) is bonded to one Ti(4), one Fe(4), one Fe(5), and one Fe(6) atom to form distorted corner-sharing OTiFe3 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(5), one Ti(6), one Fe(7), and one Fe(8) atom. In the seventeenth O site, O(17) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(6), one Fe(4), and one Fe(6) atom. In the eighteenth O site, O(18) is bonded to one Ti(5), one Fe(10), one Fe(7), and one Fe(9) atom to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(20)TiFe3 trigonal pyramid, corners with two equivalent O(21)Ti2Fe2 trigonal pyramids, corners with two equivalent O(22)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(27)Ti2Fe2 trigonal pyramid, and  an edgeedge with one O(20)TiFe3 trigonal pyramid. In the nineteenth O site, O(19) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(6), one Fe(4), and one Fe(8) atom. In the twentieth O site, O(20) is bonded to one Ti(7), one Fe(10), one Fe(7), and one Fe(9) atom to form distorted OTiFe3 trigonal pyramids that share  a cornercorner with one O(21)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(27)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(18)TiFe3 trigonal pyramid, corners with three equivalent O(22)Ti2Fe2 trigonal pyramids,  an edgeedge with one O(27)Ti2Fe2 trigonal pyramid, and  an edgeedge with one O(18)TiFe3 trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Ti(5), one Ti(6), one Fe(7), and one Fe(8) atom to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the twenty-second O site, O(22) is bonded to one Ti(7), one Ti(8), one Fe(10), and one Fe(9) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(26)Ti2Fe2 trigonal pyramid, corners with two equivalent O(18)TiFe3 trigonal pyramids, corners with three equivalent O(20)TiFe3 trigonal pyramids, and edges with two equivalent O(27)Ti2Fe2 trigonal pyramids. In the twenty-third O site, O(23) is bonded in a distorted see-saw-like geometry to one Ti(5), one Fe(7), one Fe(8), and one Fe(9) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ti(7), one Ti(8), one Fe(11), and one Fe(12) atom. In the twenty-fifth O site, O(25) is bonded in a see-saw-like geometry to one Ti(5), one Fe(10), one Fe(7), and one Fe(9) atom. In the twenty-sixth O site, O(26) is bonded to one Ti(1), one Ti(8), one Fe(11), and one Fe(12) atom to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Ti(7), one Ti(8), one Fe(10), and one Fe(9) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(26)Ti2Fe2 trigonal pyramid,  a cornercorner with one O(20)TiFe3 trigonal pyramid,  an edgeedge with one O(18)TiFe3 trigonal pyramid,  an edgeedge with one O(20)TiFe3 trigonal pyramid, and edges with two equivalent O(22)Ti2Fe2 trigonal pyramids. In the twenty-eighth O site, O(28) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Fe(11), and one Fe(12) atom. In the twenty-ninth O site, O(29) is bonded in a distorted see-saw-like geometry to one Ti(7), one Ti(8), one Fe(10), and one Fe(11) atom. In the thirtieth O site, O(30) is bonded in a distorted see-saw-like geometry to one Ti(7), one Ti(8), one Fe(11), and one Fe(12) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti4(Fe2O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   5.527
_cell_length_c   21.415
_cell_angle_alpha   94.108
_cell_angle_beta   90.151
_cell_angle_gamma   118.083
_symmetry_Int_Tables_number   1
_cell_volume   542.601
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.769  0.580  0.970  1.0
  Ti  Ti1  1  0.104  0.218  0.730  1.0
  Ti  Ti2  1  0.083  0.189  0.873  1.0
  Ti  Ti3  1  0.985  0.989  0.574  1.0
  Ti  Ti4  1  0.601  0.198  0.371  1.0
  Ti  Ti5  1  0.299  0.590  0.475  1.0
  Ti  Ti6  1  0.205  0.394  0.172  1.0
  Ti  Ti7  1  0.922  0.822  0.127  1.0
  Fe  Fe8  1  0.494  0.998  0.926  1.0
  Fe  Fe9  1  0.399  0.801  0.772  1.0
  Fe  Fe10  1  0.798  0.609  0.827  1.0
  Fe  Fe11  1  0.695  0.400  0.527  1.0
  Fe  Fe12  1  0.704  0.391  0.671  1.0
  Fe  Fe13  1  0.402  0.799  0.630  1.0
  Fe  Fe14  1  0.310  0.615  0.331  1.0
  Fe  Fe15  1  0.001  0.998  0.427  1.0
  Fe  Fe16  1  0.895  0.787  0.271  1.0
  Fe  Fe17  1  0.603  0.195  0.230  1.0
  Fe  Fe18  1  0.493  0.995  0.070  1.0
  Fe  Fe19  1  0.202  0.405  0.030  1.0
  O  O20  1  0.039  0.824  0.910  1.0
  O  O21  1  0.663  0.904  0.848  1.0
  O  O22  1  0.560  0.758  0.989  1.0
  O  O23  1  0.054  0.423  0.813  1.0
  O  O24  1  0.977  0.320  0.944  1.0
  O  O25  1  0.708  0.055  0.711  1.0
  O  O26  1  0.506  0.364  0.886  1.0
  O  O27  1  0.236  0.113  0.649  1.0
  O  O28  1  0.120  0.971  0.787  1.0
  O  O29  1  0.703  0.642  0.611  1.0
  O  O30  1  0.552  0.481  0.748  1.0
  O  O31  1  0.231  0.228  0.514  1.0
  O  O32  1  0.126  0.556  0.692  1.0
  O  O33  1  0.838  0.311  0.443  1.0
  O  O34  1  0.750  0.153  0.591  1.0
  O  O35  1  0.290  0.825  0.413  1.0
  O  O36  1  0.168  0.715  0.542  1.0
  O  O37  1  0.870  0.442  0.316  1.0
  O  O38  1  0.697  0.762  0.492  1.0
  O  O39  1  0.433  0.504  0.249  1.0
  O  O40  1  0.358  0.363  0.388  1.0
  O  O41  1  0.885  0.040  0.212  1.0
  O  O42  1  0.746  0.906  0.345  1.0
  O  O43  1  0.488  0.640  0.120  1.0
  O  O44  1  0.308  0.952  0.295  1.0
  O  O45  1  0.014  0.696  0.050  1.0
  O  O46  1  0.958  0.573  0.185  1.0
  O  O47  1  0.489  0.246  0.007  1.0
  O  O48  1  0.332  0.102  0.151  1.0
  O  O49  1  0.936  0.158  0.096  1.0
[/CIF]
.