The crystal structure described by Fe8O17 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(14), one O(28), one O(29), and one O(4) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(16), one O(3), one O(30), and one O(31) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Fe site, Fe(3) is bonded to one O(10), one O(25), one O(26), one O(5), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(14), one O(27), one O(34), and one O(7) atom to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(21), one O(22), one O(5), one O(6), and one O(9) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(2), one O(23), one O(24), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the seventh Fe site, Fe(7) is bonded to one O(1), one O(13), one O(16), one O(17), one O(18), and one O(2) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the eighth Fe site, Fe(8) is bonded to one O(15), one O(19), one O(20), one O(3), one O(4), and one O(6) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the ninth Fe site, Fe(9) is bonded to one O(13), one O(14), one O(17), one O(20), one O(28), and one O(29) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the tenth Fe site, Fe(10) is bonded to one O(15), one O(16), one O(19), one O(26), one O(30), and one O(31) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the eleventh Fe site, Fe(11) is bonded to one O(10), one O(21), one O(24), one O(25), one O(26), and one O(9) atom to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-53°. In the twelfth Fe site, Fe(12) is bonded to one O(12), one O(21), one O(23), one O(27), one O(32), and one O(33) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-53°. In the thirteenth Fe site, Fe(13) is bonded to one O(21), one O(22), one O(25), one O(27), one O(5), and one O(6) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourteenth Fe site, Fe(14) is bonded to one O(18), one O(23), one O(24), one O(34), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fifteenth Fe site, Fe(15) is bonded to one O(1), one O(17), one O(18), one O(2), one O(28), and one O(31) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the sixteenth Fe site, Fe(16) is bonded to one O(19), one O(20), one O(22), one O(3), one O(30), and one O(4) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are thirty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(15), and one Fe(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(15), one Fe(6), and one Fe(7) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Fe(16), one Fe(2), and one Fe(8) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(16), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Fe(13), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(13), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(14), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(14), one Fe(3), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Fe(11), one Fe(3), and one Fe(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(11), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Fe(4) and one Fe(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(12), one Fe(4), and one Fe(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(7), and one Fe(9) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10), one Fe(2), and one Fe(8) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(10), one Fe(2), and one Fe(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Fe(15), one Fe(7), and one Fe(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(14), one Fe(15), and one Fe(7) atom. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Fe(10), one Fe(16), and one Fe(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Fe(16), one Fe(8), and one Fe(9) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal pyramidal geometry to one Fe(11), one Fe(12), one Fe(13), and one Fe(5) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Fe(13), one Fe(16), and one Fe(5) atom. In the twenty-third O site, O(23) is bonded in a trigonal planar geometry to one Fe(12), one Fe(14), and one Fe(6) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Fe(11), one Fe(14), and one Fe(6) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one Fe(11), one Fe(13), and one Fe(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Fe(10), one Fe(11), and one Fe(3) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Fe(12), one Fe(13), and one Fe(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(15), and one Fe(9) atom. In the twenty-ninth O site, O(29) is bonded in a water-like geometry to one Fe(1) and one Fe(9) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10), one Fe(16), and one Fe(2) atom. In the thirty-first O site, O(31) is bonded in a trigonal planar geometry to one Fe(10), one Fe(15), and one Fe(2) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one Fe(12) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one Fe(12) atom. In the thirty-fourth O site, O(34) is bonded in a water-like geometry to one Fe(14) and one Fe(4) atom. is represented by the CIF file [CIF]
data_Fe8O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   10.133
_cell_length_c   10.441
_cell_angle_alpha   90.968
_cell_angle_beta   90.071
_cell_angle_gamma   90.025
_symmetry_Int_Tables_number   1
_cell_volume   622.351
_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
  Fe  Fe0  1  0.999  0.653  0.111  1.0
  Fe  Fe1  1  0.000  0.852  0.622  1.0
  Fe  Fe2  1  0.250  0.169  0.582  1.0
  Fe  Fe3  1  0.250  0.325  0.090  1.0
  Fe  Fe4  1  0.002  0.340  0.782  1.0
  Fe  Fe5  1  0.003  0.139  0.272  1.0
  Fe  Fe6  1  0.249  0.822  0.312  1.0
  Fe  Fe7  1  0.250  0.660  0.799  1.0
  Fe  Fe8  1  0.500  0.652  0.111  1.0
  Fe  Fe9  1  0.499  0.851  0.622  1.0
  Fe  Fe10  1  0.750  0.165  0.575  1.0
  Fe  Fe11  1  0.754  0.174  0.975  1.0
  Fe  Fe12  1  0.496  0.339  0.783  1.0
  Fe  Fe13  1  0.494  0.139  0.273  1.0
  Fe  Fe14  1  0.750  0.821  0.312  1.0
  Fe  Fe15  1  0.749  0.657  0.798  1.0
  O  O16  1  0.998  0.699  0.307  1.0
  O  O17  1  0.996  0.947  0.299  1.0
  O  O18  1  1.000  0.660  0.679  1.0
  O  O19  1  0.999  0.666  0.918  1.0
  O  O20  1  0.251  0.211  0.765  1.0
  O  O21  1  0.253  0.462  0.789  1.0
  O  O22  1  0.247  0.118  0.153  1.0
  O  O23  1  0.249  0.155  0.399  1.0
  O  O24  1  0.992  0.291  0.589  1.0
  O  O25  1  0.998  0.045  0.595  1.0
  O  O26  1  0.049  0.323  0.231  1.0
  O  O27  1  0.004  0.301  0.972  1.0
  O  O28  1  0.250  0.774  0.120  1.0
  O  O29  1  0.250  0.527  0.104  1.0
  O  O30  1  0.250  0.859  0.743  1.0
  O  O31  1  0.249  0.828  0.503  1.0
  O  O32  1  0.502  0.698  0.307  1.0
  O  O33  1  0.503  0.947  0.299  1.0
  O  O34  1  0.499  0.661  0.678  1.0
  O  O35  1  0.501  0.667  0.918  1.0
  O  O36  1  0.746  0.212  0.787  1.0
  O  O37  1  0.746  0.460  0.783  1.0
  O  O38  1  0.748  0.133  0.151  1.0
  O  O39  1  0.750  0.167  0.386  1.0
  O  O40  1  0.506  0.290  0.588  1.0
  O  O41  1  0.502  0.044  0.594  1.0
  O  O42  1  0.497  0.296  0.973  1.0
  O  O43  1  0.749  0.778  0.118  1.0
  O  O44  1  0.749  0.540  0.116  1.0
  O  O45  1  0.749  0.859  0.741  1.0
  O  O46  1  0.750  0.827  0.503  1.0
  O  O47  1  0.595  0.016  0.943  1.0
  O  O48  1  0.931  0.025  0.941  1.0
  O  O49  1  0.448  0.324  0.232  1.0
[/CIF]
.
The crystal structure described by Fe8O17 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(14), one O(28), one O(29), and one O(4) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(16), one O(3), one O(30), and one O(31) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Fe site, Fe(3) is bonded to one O(10), one O(25), one O(26), one O(5), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(14), one O(27), one O(34), and one O(7) atom to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(21), one O(22), one O(5), one O(6), and one O(9) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(2), one O(23), one O(24), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the seventh Fe site, Fe(7) is bonded to one O(1), one O(13), one O(16), one O(17), one O(18), and one O(2) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the eighth Fe site, Fe(8) is bonded to one O(15), one O(19), one O(20), one O(3), one O(4), and one O(6) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the ninth Fe site, Fe(9) is bonded to one O(13), one O(14), one O(17), one O(20), one O(28), and one O(29) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the tenth Fe site, Fe(10) is bonded to one O(15), one O(16), one O(19), one O(26), one O(30), and one O(31) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the eleventh Fe site, Fe(11) is bonded to one O(10), one O(21), one O(24), one O(25), one O(26), and one O(9) atom to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-53°. In the twelfth Fe site, Fe(12) is bonded to one O(12), one O(21), one O(23), one O(27), one O(32), and one O(33) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-53°. In the thirteenth Fe site, Fe(13) is bonded to one O(21), one O(22), one O(25), one O(27), one O(5), and one O(6) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourteenth Fe site, Fe(14) is bonded to one O(18), one O(23), one O(24), one O(34), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fifteenth Fe site, Fe(15) is bonded to one O(1), one O(17), one O(18), one O(2), one O(28), and one O(31) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the sixteenth Fe site, Fe(16) is bonded to one O(19), one O(20), one O(22), one O(3), one O(30), and one O(4) atom to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are thirty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(15), and one Fe(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(15), one Fe(6), and one Fe(7) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Fe(16), one Fe(2), and one Fe(8) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(16), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Fe(13), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(13), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(14), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(14), one Fe(3), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Fe(11), one Fe(3), and one Fe(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(11), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Fe(4) and one Fe(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(12), one Fe(4), and one Fe(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(7), and one Fe(9) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10), one Fe(2), and one Fe(8) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(10), one Fe(2), and one Fe(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Fe(15), one Fe(7), and one Fe(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(14), one Fe(15), and one Fe(7) atom. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Fe(10), one Fe(16), and one Fe(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Fe(16), one Fe(8), and one Fe(9) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal pyramidal geometry to one Fe(11), one Fe(12), one Fe(13), and one Fe(5) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Fe(13), one Fe(16), and one Fe(5) atom. In the twenty-third O site, O(23) is bonded in a trigonal planar geometry to one Fe(12), one Fe(14), and one Fe(6) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Fe(11), one Fe(14), and one Fe(6) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one Fe(11), one Fe(13), and one Fe(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Fe(10), one Fe(11), and one Fe(3) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Fe(12), one Fe(13), and one Fe(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(15), and one Fe(9) atom. In the twenty-ninth O site, O(29) is bonded in a water-like geometry to one Fe(1) and one Fe(9) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10), one Fe(16), and one Fe(2) atom. In the thirty-first O site, O(31) is bonded in a trigonal planar geometry to one Fe(10), one Fe(15), and one Fe(2) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one Fe(12) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one Fe(12) atom. In the thirty-fourth O site, O(34) is bonded in a water-like geometry to one Fe(14) and one Fe(4) atom. is represented by the CIF file [CIF]
data_Fe8O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   10.133
_cell_length_c   10.441
_cell_angle_alpha   90.968
_cell_angle_beta   90.071
_cell_angle_gamma   90.025
_symmetry_Int_Tables_number   1
_cell_volume   622.351
_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
  Fe  Fe0  1  0.999  0.653  0.111  1.0
  Fe  Fe1  1  0.000  0.852  0.622  1.0
  Fe  Fe2  1  0.250  0.169  0.582  1.0
  Fe  Fe3  1  0.250  0.325  0.090  1.0
  Fe  Fe4  1  0.002  0.340  0.782  1.0
  Fe  Fe5  1  0.003  0.139  0.272  1.0
  Fe  Fe6  1  0.249  0.822  0.312  1.0
  Fe  Fe7  1  0.250  0.660  0.799  1.0
  Fe  Fe8  1  0.500  0.652  0.111  1.0
  Fe  Fe9  1  0.499  0.851  0.622  1.0
  Fe  Fe10  1  0.750  0.165  0.575  1.0
  Fe  Fe11  1  0.754  0.174  0.975  1.0
  Fe  Fe12  1  0.496  0.339  0.783  1.0
  Fe  Fe13  1  0.494  0.139  0.273  1.0
  Fe  Fe14  1  0.750  0.821  0.312  1.0
  Fe  Fe15  1  0.749  0.657  0.798  1.0
  O  O16  1  0.998  0.699  0.307  1.0
  O  O17  1  0.996  0.947  0.299  1.0
  O  O18  1  1.000  0.660  0.679  1.0
  O  O19  1  0.999  0.666  0.918  1.0
  O  O20  1  0.251  0.211  0.765  1.0
  O  O21  1  0.253  0.462  0.789  1.0
  O  O22  1  0.247  0.118  0.153  1.0
  O  O23  1  0.249  0.155  0.399  1.0
  O  O24  1  0.992  0.291  0.589  1.0
  O  O25  1  0.998  0.045  0.595  1.0
  O  O26  1  0.049  0.323  0.231  1.0
  O  O27  1  0.004  0.301  0.972  1.0
  O  O28  1  0.250  0.774  0.120  1.0
  O  O29  1  0.250  0.527  0.104  1.0
  O  O30  1  0.250  0.859  0.743  1.0
  O  O31  1  0.249  0.828  0.503  1.0
  O  O32  1  0.502  0.698  0.307  1.0
  O  O33  1  0.503  0.947  0.299  1.0
  O  O34  1  0.499  0.661  0.678  1.0
  O  O35  1  0.501  0.667  0.918  1.0
  O  O36  1  0.746  0.212  0.787  1.0
  O  O37  1  0.746  0.460  0.783  1.0
  O  O38  1  0.748  0.133  0.151  1.0
  O  O39  1  0.750  0.167  0.386  1.0
  O  O40  1  0.506  0.290  0.588  1.0
  O  O41  1  0.502  0.044  0.594  1.0
  O  O42  1  0.497  0.296  0.973  1.0
  O  O43  1  0.749  0.778  0.118  1.0
  O  O44  1  0.749  0.540  0.116  1.0
  O  O45  1  0.749  0.859  0.741  1.0
  O  O46  1  0.750  0.827  0.503  1.0
  O  O47  1  0.595  0.016  0.943  1.0
  O  O48  1  0.931  0.025  0.941  1.0
  O  O49  1  0.448  0.324  0.232  1.0
[/CIF]
.