The crystal structure described by Ti12Se16O3 crystallizes in the monoclinic Cm space group. There are nine inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Se(4), one Se(8), two equivalent Se(12), and two equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Se(5), two equivalent Se(12), two equivalent Se(3), and one O(3) atom. In the third Ti site, Ti(3) is bonded to one Se(4), one Se(6), two equivalent Se(10), and two equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Se(5), one Se(7), two equivalent Se(10), and one O(1) atom. In the fifth Ti site, Ti(5) is bonded in a distorted single-bond geometry to one Se(6), one Se(8), two equivalent Se(11), two equivalent Se(3), and one O(2) atom. In the sixth Ti site, Ti(6) is bonded to one Se(7), one Se(9), two equivalent Se(11), and two equivalent Se(3) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. In the seventh Ti site, Ti(7) is bonded to one Se(1), one Se(10), one Se(12), one Se(2), one Se(8), and one Se(9) atom to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. In the eighth Ti site, Ti(8) is bonded to one Se(1), one Se(10), one Se(11), one Se(2), one Se(4), and one Se(5) atom to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 36-51°. In the ninth Ti site, Ti(9) is bonded to one Se(1), one Se(11), one Se(12), one Se(2), one Se(6), and one Se(7) atom to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ti(7), two equivalent Ti(8), and two equivalent Ti(9) atoms to form a mixture of distorted corner and edge-sharing SeTi6 pentagonal pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Ti(7), two equivalent Ti(8), and two equivalent Ti(9) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(5), and one Ti(6) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(3), and two equivalent Ti(8) atoms. In the fifth Se site, Se(5) is bonded to one Ti(2), one Ti(4), and two equivalent Ti(8) atoms to form distorted SeTi4 trigonal pyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids,  a cornercorner with one Se(7)Ti4 trigonal pyramid, corners with two equivalent Se(12)Ti4 trigonal pyramids, and edges with two equivalent Se(10)Ti4 trigonal pyramids. In the sixth Se site, Se(6) is bonded to one Ti(3), one Ti(5), and two equivalent Ti(9) atoms to form distorted SeTi4 trigonal pyramids that share  a cornercorner with one Se(8)Ti4 trigonal pyramid, corners with two equivalent Se(10)Ti4 trigonal pyramids, corners with two equivalent Se(12)Ti4 trigonal pyramids, corners with two equivalent Se(7)Ti4 trigonal pyramids, and  an edgeedge with one Se(1)Ti6 pentagonal pyramid. In the seventh Se site, Se(7) is bonded to one Ti(4), one Ti(6), and two equivalent Ti(9) atoms to form SeTi4 trigonal pyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids,  a cornercorner with one Se(5)Ti4 trigonal pyramid, corners with two equivalent Se(10)Ti4 trigonal pyramids, corners with two equivalent Se(12)Ti4 trigonal pyramids, and corners with two equivalent Se(6)Ti4 trigonal pyramids. In the eighth Se site, Se(8) is bonded to one Ti(1), one Ti(5), and two equivalent Ti(7) atoms to form SeTi4 trigonal pyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids,  a cornercorner with one Se(6)Ti4 trigonal pyramid, corners with two equivalent Se(10)Ti4 trigonal pyramids, and edges with two equivalent Se(12)Ti4 trigonal pyramids. In the ninth Se site, Se(9) is bonded in a 3-coordinate geometry to one Ti(6) and two equivalent Ti(7) atoms. In the tenth Se site, Se(10) is bonded to one Ti(3), one Ti(4), one Ti(7), and one Ti(8) atom to form distorted SeTi4 trigonal pyramids that share  a cornercorner with one Se(12)Ti4 trigonal pyramid,  a cornercorner with one Se(6)Ti4 trigonal pyramid,  a cornercorner with one Se(7)Ti4 trigonal pyramid,  a cornercorner with one Se(8)Ti4 trigonal pyramid, corners with two equivalent Se(10)Ti4 trigonal pyramids,  an edgeedge with one Se(1)Ti6 pentagonal pyramid, and  an edgeedge with one Se(5)Ti4 trigonal pyramid. In the eleventh Se site, Se(11) is bonded in a rectangular see-saw-like geometry to one Ti(5), one Ti(6), one Ti(8), and one Ti(9) atom. In the twelfth Se site, Se(12) is bonded to one Ti(1), one Ti(2), one Ti(7), and one Ti(9) atom to form SeTi4 trigonal pyramids that share  a cornercorner with one Se(10)Ti4 trigonal pyramid,  a cornercorner with one Se(5)Ti4 trigonal pyramid,  a cornercorner with one Se(6)Ti4 trigonal pyramid,  a cornercorner with one Se(7)Ti4 trigonal pyramid, corners with two equivalent Se(12)Ti4 trigonal pyramids,  an edgeedge with one Se(1)Ti6 pentagonal pyramid, and  an edgeedge with one Se(8)Ti4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ti(4) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ti(5) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Ti(2) atom. is represented by the CIF file [CIF]
data_Ti12Se16O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.837
_cell_length_b   10.837
_cell_length_c   9.996
_cell_angle_alpha   62.637
_cell_angle_beta   62.637
_cell_angle_gamma   41.308
_symmetry_Int_Tables_number   1
_cell_volume   674.942
_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
  Ti  Ti0  1  0.309  0.309  0.484  1.0
  Ti  Ti1  1  0.821  0.821  0.364  1.0
  Ti  Ti2  1  0.133  0.133  0.637  1.0
  Ti  Ti3  1  0.541  0.541  0.733  1.0
  Ti  Ti4  1  0.236  0.236  0.898  1.0
  Ti  Ti5  1  0.703  0.703  0.862  1.0
  Ti  Ti6  1  0.716  0.177  0.505  1.0
  Ti  Ti7  1  0.177  0.716  0.505  1.0
  Ti  Ti8  1  0.894  0.358  0.360  1.0
  Ti  Ti9  1  0.358  0.894  0.360  1.0
  Ti  Ti10  1  0.813  0.303  0.134  1.0
  Ti  Ti11  1  0.303  0.813  0.134  1.0
  Se  Se12  1  0.043  0.043  0.328  1.0
  Se  Se13  1  0.542  0.542  0.342  1.0
  Se  Se14  1  0.974  0.460  0.662  1.0
  Se  Se15  1  0.460  0.974  0.662  1.0
  Se  Se16  1  0.223  0.223  0.346  1.0
  Se  Se17  1  0.680  0.680  0.429  1.0
  Se  Se18  1  0.072  0.072  0.949  1.0
  Se  Se19  1  0.562  0.562  0.961  1.0
  Se  Se20  1  0.370  0.370  0.656  1.0
  Se  Se21  1  0.852  0.852  0.670  1.0
  Se  Se22  1  0.827  0.227  0.645  1.0
  Se  Se23  1  0.227  0.827  0.645  1.0
  Se  Se24  1  0.909  0.484  0.061  1.0
  Se  Se25  1  0.484  0.909  0.061  1.0
  Se  Se26  1  0.636  0.179  0.298  1.0
  Se  Se27  1  0.179  0.636  0.298  1.0
  O  O28  1  0.449  0.449  0.844  1.0
  O  O29  1  0.289  0.289  0.984  1.0
  O  O30  1  0.840  0.840  0.184  1.0
[/CIF]
.
The crystal structure described by Ti12Se16O3 crystallizes in the monoclinic Cm space group. There are nine inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Se(4), one Se(8), two equivalent Se(12), and two equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Se(5), two equivalent Se(12), two equivalent Se(3), and one O(3) atom. In the third Ti site, Ti(3) is bonded to one Se(4), one Se(6), two equivalent Se(10), and two equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Se(5), one Se(7), two equivalent Se(10), and one O(1) atom. In the fifth Ti site, Ti(5) is bonded in a distorted single-bond geometry to one Se(6), one Se(8), two equivalent Se(11), two equivalent Se(3), and one O(2) atom. In the sixth Ti site, Ti(6) is bonded to one Se(7), one Se(9), two equivalent Se(11), and two equivalent Se(3) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. In the seventh Ti site, Ti(7) is bonded to one Se(1), one Se(10), one Se(12), one Se(2), one Se(8), and one Se(9) atom to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. In the eighth Ti site, Ti(8) is bonded to one Se(1), one Se(10), one Se(11), one Se(2), one Se(4), and one Se(5) atom to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 36-51°. In the ninth Ti site, Ti(9) is bonded to one Se(1), one Se(11), one Se(12), one Se(2), one Se(6), and one Se(7) atom to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ti(7), two equivalent Ti(8), and two equivalent Ti(9) atoms to form a mixture of distorted corner and edge-sharing SeTi6 pentagonal pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Ti(7), two equivalent Ti(8), and two equivalent Ti(9) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(5), and one Ti(6) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(3), and two equivalent Ti(8) atoms. In the fifth Se site, Se(5) is bonded to one Ti(2), one Ti(4), and two equivalent Ti(8) atoms to form distorted SeTi4 trigonal pyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids,  a cornercorner with one Se(7)Ti4 trigonal pyramid, corners with two equivalent Se(12)Ti4 trigonal pyramids, and edges with two equivalent Se(10)Ti4 trigonal pyramids. In the sixth Se site, Se(6) is bonded to one Ti(3), one Ti(5), and two equivalent Ti(9) atoms to form distorted SeTi4 trigonal pyramids that share  a cornercorner with one Se(8)Ti4 trigonal pyramid, corners with two equivalent Se(10)Ti4 trigonal pyramids, corners with two equivalent Se(12)Ti4 trigonal pyramids, corners with two equivalent Se(7)Ti4 trigonal pyramids, and  an edgeedge with one Se(1)Ti6 pentagonal pyramid. In the seventh Se site, Se(7) is bonded to one Ti(4), one Ti(6), and two equivalent Ti(9) atoms to form SeTi4 trigonal pyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids,  a cornercorner with one Se(5)Ti4 trigonal pyramid, corners with two equivalent Se(10)Ti4 trigonal pyramids, corners with two equivalent Se(12)Ti4 trigonal pyramids, and corners with two equivalent Se(6)Ti4 trigonal pyramids. In the eighth Se site, Se(8) is bonded to one Ti(1), one Ti(5), and two equivalent Ti(7) atoms to form SeTi4 trigonal pyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids,  a cornercorner with one Se(6)Ti4 trigonal pyramid, corners with two equivalent Se(10)Ti4 trigonal pyramids, and edges with two equivalent Se(12)Ti4 trigonal pyramids. In the ninth Se site, Se(9) is bonded in a 3-coordinate geometry to one Ti(6) and two equivalent Ti(7) atoms. In the tenth Se site, Se(10) is bonded to one Ti(3), one Ti(4), one Ti(7), and one Ti(8) atom to form distorted SeTi4 trigonal pyramids that share  a cornercorner with one Se(12)Ti4 trigonal pyramid,  a cornercorner with one Se(6)Ti4 trigonal pyramid,  a cornercorner with one Se(7)Ti4 trigonal pyramid,  a cornercorner with one Se(8)Ti4 trigonal pyramid, corners with two equivalent Se(10)Ti4 trigonal pyramids,  an edgeedge with one Se(1)Ti6 pentagonal pyramid, and  an edgeedge with one Se(5)Ti4 trigonal pyramid. In the eleventh Se site, Se(11) is bonded in a rectangular see-saw-like geometry to one Ti(5), one Ti(6), one Ti(8), and one Ti(9) atom. In the twelfth Se site, Se(12) is bonded to one Ti(1), one Ti(2), one Ti(7), and one Ti(9) atom to form SeTi4 trigonal pyramids that share  a cornercorner with one Se(10)Ti4 trigonal pyramid,  a cornercorner with one Se(5)Ti4 trigonal pyramid,  a cornercorner with one Se(6)Ti4 trigonal pyramid,  a cornercorner with one Se(7)Ti4 trigonal pyramid, corners with two equivalent Se(12)Ti4 trigonal pyramids,  an edgeedge with one Se(1)Ti6 pentagonal pyramid, and  an edgeedge with one Se(8)Ti4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ti(4) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ti(5) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Ti(2) atom. is represented by the CIF file [CIF]
data_Ti12Se16O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.837
_cell_length_b   10.837
_cell_length_c   9.996
_cell_angle_alpha   62.637
_cell_angle_beta   62.637
_cell_angle_gamma   41.308
_symmetry_Int_Tables_number   1
_cell_volume   674.942
_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
  Ti  Ti0  1  0.309  0.309  0.484  1.0
  Ti  Ti1  1  0.821  0.821  0.364  1.0
  Ti  Ti2  1  0.133  0.133  0.637  1.0
  Ti  Ti3  1  0.541  0.541  0.733  1.0
  Ti  Ti4  1  0.236  0.236  0.898  1.0
  Ti  Ti5  1  0.703  0.703  0.862  1.0
  Ti  Ti6  1  0.716  0.177  0.505  1.0
  Ti  Ti7  1  0.177  0.716  0.505  1.0
  Ti  Ti8  1  0.894  0.358  0.360  1.0
  Ti  Ti9  1  0.358  0.894  0.360  1.0
  Ti  Ti10  1  0.813  0.303  0.134  1.0
  Ti  Ti11  1  0.303  0.813  0.134  1.0
  Se  Se12  1  0.043  0.043  0.328  1.0
  Se  Se13  1  0.542  0.542  0.342  1.0
  Se  Se14  1  0.974  0.460  0.662  1.0
  Se  Se15  1  0.460  0.974  0.662  1.0
  Se  Se16  1  0.223  0.223  0.346  1.0
  Se  Se17  1  0.680  0.680  0.429  1.0
  Se  Se18  1  0.072  0.072  0.949  1.0
  Se  Se19  1  0.562  0.562  0.961  1.0
  Se  Se20  1  0.370  0.370  0.656  1.0
  Se  Se21  1  0.852  0.852  0.670  1.0
  Se  Se22  1  0.827  0.227  0.645  1.0
  Se  Se23  1  0.227  0.827  0.645  1.0
  Se  Se24  1  0.909  0.484  0.061  1.0
  Se  Se25  1  0.484  0.909  0.061  1.0
  Se  Se26  1  0.636  0.179  0.298  1.0
  Se  Se27  1  0.179  0.636  0.298  1.0
  O  O28  1  0.449  0.449  0.844  1.0
  O  O29  1  0.289  0.289  0.984  1.0
  O  O30  1  0.840  0.840  0.184  1.0
[/CIF]
.