The structure described by Ce7Ti4(Se2O)6 crystallizes in the monoclinic Cm space group. There are seven inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 3-coordinate geometry to one Se(12), two equivalent Se(2), two equivalent Se(8), one O(5), and two equivalent O(6) atoms. In the second Ce site, Ce(2) is bonded in a 3-coordinate geometry to one Se(11), two equivalent Se(1), two equivalent Se(7), one O(6), and two equivalent O(5) atoms. In the third Ce site, Ce(3) is bonded in a 9-coordinate geometry to one Se(6), one Se(8), two equivalent Se(3), two equivalent Se(9), one O(1), and two equivalent O(3) atoms. In the fourth Ce site, Ce(4) is bonded in a 3-coordinate geometry to one Se(5), one Se(7), two equivalent Se(10), two equivalent Se(4), one O(2), and two equivalent O(4) atoms. In the fifth Ce site, Ce(5) is bonded in a 8-coordinate geometry to one Se(9), two equivalent Se(2), two equivalent Se(6), one O(4), and two equivalent O(2) atoms. In the sixth Ce site, Ce(6) is bonded in a 3-coordinate geometry to one Se(10), two equivalent Se(1), two equivalent Se(5), one O(3), and two equivalent O(1) atoms. In the seventh Ce site, Ce(7) is bonded in a 7-coordinate geometry to one Se(1), one Se(12), one Se(5), two equivalent Se(11), and two equivalent Se(4) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted linear geometry to two equivalent Se(10), two equivalent Se(9), one O(1), and one O(2) atom. In the second Ti site, Ti(2) is bonded to one Se(3), two equivalent Se(11), two equivalent Se(8), and one O(5) atom to form distorted edge-sharing TiSe5O octahedra. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to one Se(4), two equivalent Se(12), two equivalent Se(7), and one O(6) atom. In the fourth Ti site, Ti(4) is bonded in a distorted linear geometry to two equivalent Se(5), two equivalent Se(6), one O(3), and one O(4) atom. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ce(7), two equivalent Ce(2), and two equivalent Ce(6) atoms to form distorted SeCe5 square pyramids that share corners with two equivalent Se(5)Ce4Ti2 pentagonal pyramids, corners with two equivalent O(1)Ce3Ti tetrahedra, corners with two equivalent O(3)Ce3Ti tetrahedra, corners with two equivalent O(5)Ce3Ti tetrahedra, corners with two equivalent O(6)Ce3Ti tetrahedra, corners with two equivalent Se(4)Ce4Ti trigonal bipyramids, edges with two equivalent Se(11)Ce3Ti2 square pyramids, edges with two equivalent Se(1)Ce5 square pyramids,  an edgeedge with one O(1)Ce3Ti tetrahedra,  an edgeedge with one O(5)Ce3Ti tetrahedra, and  a faceface with one Se(5)Ce4Ti2 pentagonal pyramid. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce(1) and two equivalent Ce(5) atoms. In the third Se site, Se(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce(3) and one Ti(2) atom. In the fourth Se site, Se(4) is bonded to two equivalent Ce(4), two equivalent Ce(7), and one Ti(3) atom to form distorted SeCe4Ti trigonal bipyramids that share corners with two equivalent Se(11)Ce3Ti2 square pyramids, corners with two equivalent Se(1)Ce5 square pyramids,  a cornercorner with one O(6)Ce3Ti tetrahedra, corners with two equivalent O(2)Ce3Ti tetrahedra, corners with two equivalent O(4)Ce3Ti tetrahedra, edges with two equivalent Se(5)Ce4Ti2 pentagonal pyramids,  an edgeedge with one Se(11)Ce3Ti2 square pyramid,  an edgeedge with one O(4)Ce3Ti tetrahedra, and edges with two equivalent Se(4)Ce4Ti trigonal bipyramids. In the fifth Se site, Se(5) is bonded to one Ce(4), one Ce(7), two equivalent Ce(6), and two equivalent Ti(4) atoms to form distorted SeCe4Ti2 pentagonal pyramids that share corners with two equivalent Se(11)Ce3Ti2 square pyramids, corners with two equivalent Se(1)Ce5 square pyramids,  a cornercorner with one O(2)Ce3Ti tetrahedra, corners with two equivalent O(1)Ce3Ti tetrahedra, edges with two equivalent Se(5)Ce4Ti2 pentagonal pyramids,  an edgeedge with one O(1)Ce3Ti tetrahedra, edges with two equivalent O(3)Ce3Ti tetrahedra, edges with two equivalent O(4)Ce3Ti tetrahedra, edges with two equivalent Se(4)Ce4Ti trigonal bipyramids, and  a faceface with one Se(1)Ce5 square pyramid. In the sixth Se site, Se(6) is bonded in a distorted pentagonal planar geometry to one Ce(3), two equivalent Ce(5), and two equivalent Ti(4) atoms. In the seventh Se site, Se(7) is bonded in a 5-coordinate geometry to one Ce(4), two equivalent Ce(2), and two equivalent Ti(3) atoms. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Ce(3), two equivalent Ce(1), and two equivalent Ti(2) atoms. In the ninth Se site, Se(9) is bonded in a distorted pentagonal planar geometry to one Ce(5), two equivalent Ce(3), and two equivalent Ti(1) atoms. In the tenth Se site, Se(10) is bonded in a distorted pentagonal planar geometry to one Ce(6), two equivalent Ce(4), and two equivalent Ti(1) atoms. In the eleventh Se site, Se(11) is bonded to one Ce(2), two equivalent Ce(7), and two equivalent Ti(2) atoms to form distorted SeCe3Ti2 square pyramids that share corners with two equivalent Se(5)Ce4Ti2 pentagonal pyramids,  a cornercorner with one O(6)Ce3Ti tetrahedra, corners with two equivalent Se(4)Ce4Ti trigonal bipyramids, edges with two equivalent Se(11)Ce3Ti2 square pyramids, edges with two equivalent Se(1)Ce5 square pyramids, edges with two equivalent O(5)Ce3Ti tetrahedra, and  an edgeedge with one Se(4)Ce4Ti trigonal bipyramid. In the twelfth Se site, Se(12) is bonded in a distorted rectangular see-saw-like geometry to one Ce(1), one Ce(7), and two equivalent Ti(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ce(3), two equivalent Ce(6), and one Ti(1) atom to form distorted OCe3Ti tetrahedra that share corners with two equivalent Se(5)Ce4Ti2 pentagonal pyramids, corners with two equivalent Se(1)Ce5 square pyramids,  a cornercorner with one O(2)Ce3Ti tetrahedra, corners with two equivalent O(1)Ce3Ti tetrahedra,  an edgeedge with one Se(5)Ce4Ti2 pentagonal pyramid,  an edgeedge with one Se(1)Ce5 square pyramid, and edges with two equivalent O(3)Ce3Ti tetrahedra. In the second O site, O(2) is bonded to one Ce(4), two equivalent Ce(5), and one Ti(1) atom to form OCe3Ti tetrahedra that share  a cornercorner with one Se(5)Ce4Ti2 pentagonal pyramid,  a cornercorner with one O(1)Ce3Ti tetrahedra, corners with two equivalent O(2)Ce3Ti tetrahedra, corners with two equivalent Se(4)Ce4Ti trigonal bipyramids, and edges with two equivalent O(4)Ce3Ti tetrahedra. In the third O site, O(3) is bonded to one Ce(6), two equivalent Ce(3), and one Ti(4) atom to form OCe3Ti tetrahedra that share corners with two equivalent Se(1)Ce5 square pyramids,  a cornercorner with one O(4)Ce3Ti tetrahedra, corners with two equivalent O(3)Ce3Ti tetrahedra, edges with two equivalent Se(5)Ce4Ti2 pentagonal pyramids, and edges with two equivalent O(1)Ce3Ti tetrahedra. In the fourth O site, O(4) is bonded to one Ce(5), two equivalent Ce(4), and one Ti(4) atom to form OCe3Ti tetrahedra that share  a cornercorner with one O(3)Ce3Ti tetrahedra, corners with two equivalent O(4)Ce3Ti tetrahedra, corners with two equivalent Se(4)Ce4Ti trigonal bipyramids, edges with two equivalent Se(5)Ce4Ti2 pentagonal pyramids, edges with two equivalent O(2)Ce3Ti tetrahedra, and  an edgeedge with one Se(4)Ce4Ti trigonal bipyramid. In the fifth O site, O(5) is bonded to one Ce(1), two equivalent Ce(2), and one Ti(2) atom to form OCe3Ti tetrahedra that share corners with two equivalent Se(1)Ce5 square pyramids, corners with two equivalent O(5)Ce3Ti tetrahedra,  an edgeedge with one Se(1)Ce5 square pyramid, edges with two equivalent Se(11)Ce3Ti2 square pyramids, and edges with two equivalent O(6)Ce3Ti tetrahedra. In the sixth O site, O(6) is bonded to one Ce(2), two equivalent Ce(1), and one Ti(3) atom to form OCe3Ti tetrahedra that share  a cornercorner with one Se(11)Ce3Ti2 square pyramid, corners with two equivalent Se(1)Ce5 square pyramids, corners with two equivalent O(6)Ce3Ti tetrahedra,  a cornercorner with one Se(4)Ce4Ti trigonal bipyramid, and edges with two equivalent O(5)Ce3Ti tetrahedra. is represented by the CIF card [CIF]
data_Ce7Ti4(Se2O)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.846
_cell_length_b   11.124
_cell_length_c   14.207
_cell_angle_alpha   90.355
_cell_angle_beta   82.220
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   602.255
_cell_formula_units_Z   1
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
  Ce  Ce0  1  0.198  0.421  0.605  1.0
  Ce  Ce1  1  0.800  0.577  0.400  1.0
  Ce  Ce2  1  0.568  0.771  0.865  1.0
  Ce  Ce3  1  0.437  0.233  0.127  1.0
  Ce  Ce4  1  0.056  0.268  0.888  1.0
  Ce  Ce5  1  0.947  0.732  0.106  1.0
  Ce  Ce6  1  0.323  0.955  0.354  1.0
  Ti  Ti7  1  0.501  0.500  0.999  1.0
  Ti  Ti8  1  0.209  0.734  0.582  1.0
  Ti  Ti9  1  0.788  0.268  0.425  1.0
  Ti  Ti10  1  0.001  0.001  0.999  1.0
  Se  Se11  1  0.363  0.709  0.273  1.0
  Se  Se12  1  0.636  0.293  0.727  1.0
  Se  Se13  1  0.139  0.868  0.721  1.0
  Se  Se14  1  0.861  0.126  0.278  1.0
  Se  Se15  1  0.437  0.951  0.126  1.0
  Se  Se16  1  0.561  0.048  0.879  1.0
  Se  Se17  1  0.339  0.381  0.323  1.0
  Se  Se18  1  0.662  0.618  0.675  1.0
  Se  Se19  1  0.064  0.541  0.872  1.0
  Se  Se20  1  0.936  0.460  0.128  1.0
  Se  Se21  1  0.757  0.843  0.487  1.0
  Se  Se22  1  0.246  0.156  0.507  1.0
  O  O23  1  0.485  0.671  0.030  1.0
  O  O24  1  0.515  0.329  0.970  1.0
  O  O25  1  0.022  0.833  0.956  1.0
  O  O26  1  0.977  0.168  0.045  1.0
  O  O27  1  0.253  0.595  0.494  1.0
  O  O28  1  0.746  0.406  0.507  1.0
[/CIF]
.
The structure described by Ce7Ti4(Se2O)6 crystallizes in the monoclinic Cm space group. There are seven inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 3-coordinate geometry to one Se(12), two equivalent Se(2), two equivalent Se(8), one O(5), and two equivalent O(6) atoms. In the second Ce site, Ce(2) is bonded in a 3-coordinate geometry to one Se(11), two equivalent Se(1), two equivalent Se(7), one O(6), and two equivalent O(5) atoms. In the third Ce site, Ce(3) is bonded in a 9-coordinate geometry to one Se(6), one Se(8), two equivalent Se(3), two equivalent Se(9), one O(1), and two equivalent O(3) atoms. In the fourth Ce site, Ce(4) is bonded in a 3-coordinate geometry to one Se(5), one Se(7), two equivalent Se(10), two equivalent Se(4), one O(2), and two equivalent O(4) atoms. In the fifth Ce site, Ce(5) is bonded in a 8-coordinate geometry to one Se(9), two equivalent Se(2), two equivalent Se(6), one O(4), and two equivalent O(2) atoms. In the sixth Ce site, Ce(6) is bonded in a 3-coordinate geometry to one Se(10), two equivalent Se(1), two equivalent Se(5), one O(3), and two equivalent O(1) atoms. In the seventh Ce site, Ce(7) is bonded in a 7-coordinate geometry to one Se(1), one Se(12), one Se(5), two equivalent Se(11), and two equivalent Se(4) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted linear geometry to two equivalent Se(10), two equivalent Se(9), one O(1), and one O(2) atom. In the second Ti site, Ti(2) is bonded to one Se(3), two equivalent Se(11), two equivalent Se(8), and one O(5) atom to form distorted edge-sharing TiSe5O octahedra. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to one Se(4), two equivalent Se(12), two equivalent Se(7), and one O(6) atom. In the fourth Ti site, Ti(4) is bonded in a distorted linear geometry to two equivalent Se(5), two equivalent Se(6), one O(3), and one O(4) atom. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ce(7), two equivalent Ce(2), and two equivalent Ce(6) atoms to form distorted SeCe5 square pyramids that share corners with two equivalent Se(5)Ce4Ti2 pentagonal pyramids, corners with two equivalent O(1)Ce3Ti tetrahedra, corners with two equivalent O(3)Ce3Ti tetrahedra, corners with two equivalent O(5)Ce3Ti tetrahedra, corners with two equivalent O(6)Ce3Ti tetrahedra, corners with two equivalent Se(4)Ce4Ti trigonal bipyramids, edges with two equivalent Se(11)Ce3Ti2 square pyramids, edges with two equivalent Se(1)Ce5 square pyramids,  an edgeedge with one O(1)Ce3Ti tetrahedra,  an edgeedge with one O(5)Ce3Ti tetrahedra, and  a faceface with one Se(5)Ce4Ti2 pentagonal pyramid. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce(1) and two equivalent Ce(5) atoms. In the third Se site, Se(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce(3) and one Ti(2) atom. In the fourth Se site, Se(4) is bonded to two equivalent Ce(4), two equivalent Ce(7), and one Ti(3) atom to form distorted SeCe4Ti trigonal bipyramids that share corners with two equivalent Se(11)Ce3Ti2 square pyramids, corners with two equivalent Se(1)Ce5 square pyramids,  a cornercorner with one O(6)Ce3Ti tetrahedra, corners with two equivalent O(2)Ce3Ti tetrahedra, corners with two equivalent O(4)Ce3Ti tetrahedra, edges with two equivalent Se(5)Ce4Ti2 pentagonal pyramids,  an edgeedge with one Se(11)Ce3Ti2 square pyramid,  an edgeedge with one O(4)Ce3Ti tetrahedra, and edges with two equivalent Se(4)Ce4Ti trigonal bipyramids. In the fifth Se site, Se(5) is bonded to one Ce(4), one Ce(7), two equivalent Ce(6), and two equivalent Ti(4) atoms to form distorted SeCe4Ti2 pentagonal pyramids that share corners with two equivalent Se(11)Ce3Ti2 square pyramids, corners with two equivalent Se(1)Ce5 square pyramids,  a cornercorner with one O(2)Ce3Ti tetrahedra, corners with two equivalent O(1)Ce3Ti tetrahedra, edges with two equivalent Se(5)Ce4Ti2 pentagonal pyramids,  an edgeedge with one O(1)Ce3Ti tetrahedra, edges with two equivalent O(3)Ce3Ti tetrahedra, edges with two equivalent O(4)Ce3Ti tetrahedra, edges with two equivalent Se(4)Ce4Ti trigonal bipyramids, and  a faceface with one Se(1)Ce5 square pyramid. In the sixth Se site, Se(6) is bonded in a distorted pentagonal planar geometry to one Ce(3), two equivalent Ce(5), and two equivalent Ti(4) atoms. In the seventh Se site, Se(7) is bonded in a 5-coordinate geometry to one Ce(4), two equivalent Ce(2), and two equivalent Ti(3) atoms. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Ce(3), two equivalent Ce(1), and two equivalent Ti(2) atoms. In the ninth Se site, Se(9) is bonded in a distorted pentagonal planar geometry to one Ce(5), two equivalent Ce(3), and two equivalent Ti(1) atoms. In the tenth Se site, Se(10) is bonded in a distorted pentagonal planar geometry to one Ce(6), two equivalent Ce(4), and two equivalent Ti(1) atoms. In the eleventh Se site, Se(11) is bonded to one Ce(2), two equivalent Ce(7), and two equivalent Ti(2) atoms to form distorted SeCe3Ti2 square pyramids that share corners with two equivalent Se(5)Ce4Ti2 pentagonal pyramids,  a cornercorner with one O(6)Ce3Ti tetrahedra, corners with two equivalent Se(4)Ce4Ti trigonal bipyramids, edges with two equivalent Se(11)Ce3Ti2 square pyramids, edges with two equivalent Se(1)Ce5 square pyramids, edges with two equivalent O(5)Ce3Ti tetrahedra, and  an edgeedge with one Se(4)Ce4Ti trigonal bipyramid. In the twelfth Se site, Se(12) is bonded in a distorted rectangular see-saw-like geometry to one Ce(1), one Ce(7), and two equivalent Ti(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ce(3), two equivalent Ce(6), and one Ti(1) atom to form distorted OCe3Ti tetrahedra that share corners with two equivalent Se(5)Ce4Ti2 pentagonal pyramids, corners with two equivalent Se(1)Ce5 square pyramids,  a cornercorner with one O(2)Ce3Ti tetrahedra, corners with two equivalent O(1)Ce3Ti tetrahedra,  an edgeedge with one Se(5)Ce4Ti2 pentagonal pyramid,  an edgeedge with one Se(1)Ce5 square pyramid, and edges with two equivalent O(3)Ce3Ti tetrahedra. In the second O site, O(2) is bonded to one Ce(4), two equivalent Ce(5), and one Ti(1) atom to form OCe3Ti tetrahedra that share  a cornercorner with one Se(5)Ce4Ti2 pentagonal pyramid,  a cornercorner with one O(1)Ce3Ti tetrahedra, corners with two equivalent O(2)Ce3Ti tetrahedra, corners with two equivalent Se(4)Ce4Ti trigonal bipyramids, and edges with two equivalent O(4)Ce3Ti tetrahedra. In the third O site, O(3) is bonded to one Ce(6), two equivalent Ce(3), and one Ti(4) atom to form OCe3Ti tetrahedra that share corners with two equivalent Se(1)Ce5 square pyramids,  a cornercorner with one O(4)Ce3Ti tetrahedra, corners with two equivalent O(3)Ce3Ti tetrahedra, edges with two equivalent Se(5)Ce4Ti2 pentagonal pyramids, and edges with two equivalent O(1)Ce3Ti tetrahedra. In the fourth O site, O(4) is bonded to one Ce(5), two equivalent Ce(4), and one Ti(4) atom to form OCe3Ti tetrahedra that share  a cornercorner with one O(3)Ce3Ti tetrahedra, corners with two equivalent O(4)Ce3Ti tetrahedra, corners with two equivalent Se(4)Ce4Ti trigonal bipyramids, edges with two equivalent Se(5)Ce4Ti2 pentagonal pyramids, edges with two equivalent O(2)Ce3Ti tetrahedra, and  an edgeedge with one Se(4)Ce4Ti trigonal bipyramid. In the fifth O site, O(5) is bonded to one Ce(1), two equivalent Ce(2), and one Ti(2) atom to form OCe3Ti tetrahedra that share corners with two equivalent Se(1)Ce5 square pyramids, corners with two equivalent O(5)Ce3Ti tetrahedra,  an edgeedge with one Se(1)Ce5 square pyramid, edges with two equivalent Se(11)Ce3Ti2 square pyramids, and edges with two equivalent O(6)Ce3Ti tetrahedra. In the sixth O site, O(6) is bonded to one Ce(2), two equivalent Ce(1), and one Ti(3) atom to form OCe3Ti tetrahedra that share  a cornercorner with one Se(11)Ce3Ti2 square pyramid, corners with two equivalent Se(1)Ce5 square pyramids, corners with two equivalent O(6)Ce3Ti tetrahedra,  a cornercorner with one Se(4)Ce4Ti trigonal bipyramid, and edges with two equivalent O(5)Ce3Ti tetrahedra. is represented by the CIF card [CIF]
data_Ce7Ti4(Se2O)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.846
_cell_length_b   11.124
_cell_length_c   14.207
_cell_angle_alpha   90.355
_cell_angle_beta   82.220
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   602.255
_cell_formula_units_Z   1
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
  Ce  Ce0  1  0.198  0.421  0.605  1.0
  Ce  Ce1  1  0.800  0.577  0.400  1.0
  Ce  Ce2  1  0.568  0.771  0.865  1.0
  Ce  Ce3  1  0.437  0.233  0.127  1.0
  Ce  Ce4  1  0.056  0.268  0.888  1.0
  Ce  Ce5  1  0.947  0.732  0.106  1.0
  Ce  Ce6  1  0.323  0.955  0.354  1.0
  Ti  Ti7  1  0.501  0.500  0.999  1.0
  Ti  Ti8  1  0.209  0.734  0.582  1.0
  Ti  Ti9  1  0.788  0.268  0.425  1.0
  Ti  Ti10  1  0.001  0.001  0.999  1.0
  Se  Se11  1  0.363  0.709  0.273  1.0
  Se  Se12  1  0.636  0.293  0.727  1.0
  Se  Se13  1  0.139  0.868  0.721  1.0
  Se  Se14  1  0.861  0.126  0.278  1.0
  Se  Se15  1  0.437  0.951  0.126  1.0
  Se  Se16  1  0.561  0.048  0.879  1.0
  Se  Se17  1  0.339  0.381  0.323  1.0
  Se  Se18  1  0.662  0.618  0.675  1.0
  Se  Se19  1  0.064  0.541  0.872  1.0
  Se  Se20  1  0.936  0.460  0.128  1.0
  Se  Se21  1  0.757  0.843  0.487  1.0
  Se  Se22  1  0.246  0.156  0.507  1.0
  O  O23  1  0.485  0.671  0.030  1.0
  O  O24  1  0.515  0.329  0.970  1.0
  O  O25  1  0.022  0.833  0.956  1.0
  O  O26  1  0.977  0.168  0.045  1.0
  O  O27  1  0.253  0.595  0.494  1.0
  O  O28  1  0.746  0.406  0.507  1.0
[/CIF]
.