The crystal structure described by La4Ti5(S6O)2 crystallizes in the monoclinic Pm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one S(1), one S(11), one S(13), one S(14), one S(15), one S(4), one S(6), one S(8), and one O(1) atom. In the second La site, La(2) is bonded in a 9-coordinate geometry to one S(10), one S(12), one S(14), one S(18), one S(2), one S(3), one S(7), one S(9), and one O(2) atom. In the third La site, La(3) is bonded in a 9-coordinate geometry to one S(1), one S(10), one S(13), one S(14), one S(16), one S(3), one S(7), one S(8), and one O(3) atom. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one S(11), one S(12), one S(14), one S(17), one S(2), one S(4), one S(6), one S(9), and one O(4) atom. There are ten inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(5), one O(1), and one O(3) atom. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent S(2), two equivalent S(5), one O(2), and one O(4) atom. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to two equivalent S(3), two equivalent S(5), one O(2), and one O(3) atom. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to two equivalent S(4), two equivalent S(5), one O(1), and one O(4) atom. In the fifth Ti site, Ti(5) is bonded in an octahedral geometry to one S(6), one S(7), two equivalent S(1), and two equivalent S(2) atoms. In the sixth Ti site, Ti(6) is bonded to one S(8), one S(9), two equivalent S(3), and two equivalent S(4) atoms to form corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the seventh Ti site, Ti(7) is bonded to one S(10), one S(11), one S(12), one S(13), and two equivalent S(14) atoms to form distorted corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the eighth Ti site, Ti(8) is bonded to one S(15), one S(16), one S(17), one S(18), and two equivalent S(5) atoms to form edge-sharing TiS6 octahedra. In the ninth Ti site, Ti(9) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(15), and two equivalent S(1) atoms. In the tenth Ti site, Ti(10) is bonded to one S(12), one S(13), one S(16), one S(18), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. There are eighteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(1), one La(3), one Ti(1), one Ti(5), and one Ti(9) atom. In the second S site, S(2) is bonded to one La(2), one La(4), one Ti(2), and one Ti(5) atom to form distorted SLa2Ti2 trigonal pyramids that share  a cornercorner with one S(10)La4Ti2 octahedra, corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids, corners with two equivalent S(9)La4Ti square pyramids,  a cornercorner with one S(18)La2Ti2 trigonal pyramid,  a cornercorner with one S(4)La2Ti2 trigonal pyramid,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(7)La4Ti square pyramid,  an edgeedge with one O(2)La2Ti2 tetrahedra,  an edgeedge with one O(4)La2Ti2 tetrahedra, and  an edgeedge with one S(2)La2Ti2 trigonal pyramid. The corner-sharing octahedral tilt angles are 105°. In the third S site, S(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one Ti(10), one Ti(3), and one Ti(6) atom. In the fourth S site, S(4) is bonded to one La(1), one La(4), one Ti(4), and one Ti(6) atom to form distorted SLa2Ti2 trigonal pyramids that share  a cornercorner with one S(12)La4Ti2 pentagonal pyramid,  a cornercorner with one S(13)La4Ti2 pentagonal pyramid, corners with two equivalent S(14)La4Ti square pyramids, corners with two equivalent S(6)La4Ti square pyramids,  a cornercorner with one S(2)La2Ti2 trigonal pyramid,  an edgeedge with one S(8)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid,  an edgeedge with one O(1)La2Ti2 tetrahedra,  an edgeedge with one O(4)La2Ti2 tetrahedra, and  an edgeedge with one S(4)La2Ti2 trigonal pyramid. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(4), and one Ti(8) atom. In the sixth S site, S(6) is bonded to two equivalent La(1), two equivalent La(4), and one Ti(5) atom to form distorted SLa4Ti square pyramids that share corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(13)La4Ti2 pentagonal pyramids,  a cornercorner with one S(7)La4Ti square pyramid, corners with four equivalent S(4)La2Ti2 trigonal pyramids,  an edgeedge with one S(8)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid, edges with two equivalent S(14)La4Ti square pyramids,  an edgeedge with one O(1)La2Ti2 tetrahedra,  an edgeedge with one O(4)La2Ti2 tetrahedra, and edges with two equivalent S(2)La2Ti2 trigonal pyramids. In the seventh S site, S(7) is bonded to two equivalent La(2), two equivalent La(3), and one Ti(5) atom to form distorted SLa4Ti square pyramids that share corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(13)La4Ti2 pentagonal pyramids,  a cornercorner with one S(6)La4Ti square pyramid, corners with two equivalent S(16)La2Ti2 trigonal pyramids, corners with two equivalent S(18)La2Ti2 trigonal pyramids, edges with two equivalent S(10)La4Ti2 octahedra,  an edgeedge with one S(8)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid, edges with two equivalent S(14)La4Ti square pyramids,  an edgeedge with one O(2)La2Ti2 tetrahedra,  an edgeedge with one O(3)La2Ti2 tetrahedra, and edges with two equivalent S(2)La2Ti2 trigonal pyramids. In the eighth S site, S(8) is bonded to two equivalent La(1), two equivalent La(3), and one Ti(6) atom to form distorted SLa4Ti square pyramids that share corners with two equivalent S(10)La4Ti2 octahedra,  a cornercorner with one S(9)La4Ti square pyramid, corners with two equivalent S(16)La2Ti2 trigonal pyramids, edges with two equivalent S(13)La4Ti2 pentagonal pyramids,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(7)La4Ti square pyramid, edges with two equivalent S(14)La4Ti square pyramids,  an edgeedge with one O(1)La2Ti2 tetrahedra,  an edgeedge with one O(3)La2Ti2 tetrahedra, and edges with two equivalent S(4)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the ninth S site, S(9) is bonded to two equivalent La(2), two equivalent La(4), and one Ti(6) atom to form distorted SLa4Ti square pyramids that share corners with two equivalent S(10)La4Ti2 octahedra,  a cornercorner with one S(8)La4Ti square pyramid, corners with two equivalent S(18)La2Ti2 trigonal pyramids, corners with four equivalent S(2)La2Ti2 trigonal pyramids, edges with two equivalent S(12)La4Ti2 pentagonal pyramids,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(7)La4Ti square pyramid, edges with two equivalent S(14)La4Ti square pyramids,  an edgeedge with one O(2)La2Ti2 tetrahedra,  an edgeedge with one O(4)La2Ti2 tetrahedra, and edges with two equivalent S(4)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. In the tenth S site, S(10) is bonded to two equivalent La(2), two equivalent La(3), one Ti(7), and one Ti(9) atom to form distorted SLa4Ti2 octahedra that share corners with two equivalent S(8)La4Ti square pyramids, corners with two equivalent S(9)La4Ti square pyramids, corners with two equivalent O(2)La2Ti2 tetrahedra, corners with two equivalent O(3)La2Ti2 tetrahedra, corners with two equivalent S(2)La2Ti2 trigonal pyramids, edges with two equivalent S(7)La4Ti square pyramids,  an edgeedge with one S(16)La2Ti2 trigonal pyramid,  an edgeedge with one S(18)La2Ti2 trigonal pyramid,  a faceface with one S(12)La4Ti2 pentagonal pyramid,  a faceface with one S(13)La4Ti2 pentagonal pyramid, and faces with two equivalent S(14)La4Ti square pyramids. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(4), one Ti(7), and one Ti(9) atom. In the twelfth S site, S(12) is bonded to two equivalent La(2), two equivalent La(4), one Ti(10), and one Ti(7) atom to form distorted SLa4Ti2 pentagonal pyramids that share corners with two equivalent S(13)La4Ti2 pentagonal pyramids, corners with two equivalent S(6)La4Ti square pyramids, corners with two equivalent S(7)La4Ti square pyramids, corners with two equivalent O(2)La2Ti2 tetrahedra, corners with two equivalent O(4)La2Ti2 tetrahedra,  a cornercorner with one S(16)La2Ti2 trigonal pyramid, corners with two equivalent S(4)La2Ti2 trigonal pyramids, corners with four equivalent S(2)La2Ti2 trigonal pyramids, edges with two equivalent S(9)La4Ti square pyramids,  a faceface with one S(10)La4Ti2 octahedra, faces with two equivalent S(14)La4Ti square pyramids, and  a faceface with one S(18)La2Ti2 trigonal pyramid. In the thirteenth S site, S(13) is bonded to two equivalent La(1), two equivalent La(3), one Ti(10), and one Ti(7) atom to form distorted SLa4Ti2 pentagonal pyramids that share corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(6)La4Ti square pyramids, corners with two equivalent S(7)La4Ti square pyramids, corners with two equivalent O(1)La2Ti2 tetrahedra, corners with two equivalent O(3)La2Ti2 tetrahedra,  a cornercorner with one S(18)La2Ti2 trigonal pyramid, corners with two equivalent S(4)La2Ti2 trigonal pyramids, edges with two equivalent S(8)La4Ti square pyramids,  a faceface with one S(10)La4Ti2 octahedra, faces with two equivalent S(14)La4Ti square pyramids, and  a faceface with one S(16)La2Ti2 trigonal pyramid. In the fourteenth S site, S(14) is bonded to one La(1), one La(2), one La(3), one La(4), and one Ti(7) atom to form distorted SLa4Ti square pyramids that share  a cornercorner with one S(14)La4Ti square pyramid,  a cornercorner with one O(1)La2Ti2 tetrahedra,  a cornercorner with one O(2)La2Ti2 tetrahedra,  a cornercorner with one O(3)La2Ti2 tetrahedra,  a cornercorner with one O(4)La2Ti2 tetrahedra,  a cornercorner with one S(16)La2Ti2 trigonal pyramid,  a cornercorner with one S(18)La2Ti2 trigonal pyramid, corners with two equivalent S(2)La2Ti2 trigonal pyramids, corners with two equivalent S(4)La2Ti2 trigonal pyramids,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(7)La4Ti square pyramid,  an edgeedge with one S(8)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid,  a faceface with one S(10)La4Ti2 octahedra,  a faceface with one S(12)La4Ti2 pentagonal pyramid, and  a faceface with one S(13)La4Ti2 pentagonal pyramid. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1), one Ti(8), and one Ti(9) atom. In the sixteenth S site, S(16) is bonded to two equivalent La(3), one Ti(10), and one Ti(8) atom to form distorted SLa2Ti2 trigonal pyramids that share  a cornercorner with one S(12)La4Ti2 pentagonal pyramid, corners with two equivalent S(14)La4Ti square pyramids, corners with two equivalent S(7)La4Ti square pyramids, corners with two equivalent S(8)La4Ti square pyramids, corners with two equivalent O(3)La2Ti2 tetrahedra,  an edgeedge with one S(10)La4Ti2 octahedra,  an edgeedge with one S(18)La2Ti2 trigonal pyramid, and  a faceface with one S(13)La4Ti2 pentagonal pyramid. In the seventeenth S site, S(17) is bonded in a distorted trigonal planar geometry to two equivalent La(4) and one Ti(8) atom. In the eighteenth S site, S(18) is bonded to two equivalent La(2), one Ti(10), and one Ti(8) atom to form SLa2Ti2 trigonal pyramids that share  a cornercorner with one S(13)La4Ti2 pentagonal pyramid, corners with two equivalent S(14)La4Ti square pyramids, corners with two equivalent S(7)La4Ti square pyramids, corners with two equivalent S(9)La4Ti square pyramids, corners with two equivalent O(2)La2Ti2 tetrahedra, corners with two equivalent S(2)La2Ti2 trigonal pyramids,  an edgeedge with one S(10)La4Ti2 octahedra,  an edgeedge with one S(16)La2Ti2 trigonal pyramid, and  a faceface with one S(12)La4Ti2 pentagonal pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), one Ti(1), and one Ti(4) atom to form OLa2Ti2 tetrahedra that share corners with two equivalent S(13)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids,  a cornercorner with one O(3)La2Ti2 tetrahedra,  a cornercorner with one O(4)La2Ti2 tetrahedra,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(8)La4Ti square pyramid, and edges with two equivalent S(4)La2Ti2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent La(2), one Ti(2), and one Ti(3) atom to form OLa2Ti2 tetrahedra that share corners with two equivalent S(10)La4Ti2 octahedra, corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids,  a cornercorner with one O(3)La2Ti2 tetrahedra,  a cornercorner with one O(4)La2Ti2 tetrahedra, corners with two equivalent S(18)La2Ti2 trigonal pyramids,  an edgeedge with one S(7)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid, and edges with two equivalent S(2)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 38°. In the third O site, O(3) is bonded to two equivalent La(3), one Ti(1), and one Ti(3) atom to form OLa2Ti2 tetrahedra that share corners with two equivalent S(10)La4Ti2 octahedra, corners with two equivalent S(13)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids,  a cornercorner with one O(1)La2Ti2 tetrahedra,  a cornercorner with one O(2)La2Ti2 tetrahedra, corners with two equivalent S(16)La2Ti2 trigonal pyramids,  an edgeedge with one S(7)La4Ti square pyramid, and  an edgeedge with one S(8)La4Ti square pyramid. The corner-sharing octahedral tilt angles are 39°. In the fourth O site, O(4) is bonded to two equivalent La(4), one Ti(2), and one Ti(4) atom to form OLa2Ti2 tetrahedra that share corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids,  a cornercorner with one O(1)La2Ti2 tetrahedra,  a cornercorner with one O(2)La2Ti2 tetrahedra,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid, edges with two equivalent S(2)La2Ti2 trigonal pyramids, and edges with two equivalent S(4)La2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_La4Ti5(S6O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.476
_cell_length_b   10.363
_cell_length_c   10.366
_cell_angle_alpha   89.940
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   910.482
_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
  La  La0  1  0.737  0.709  0.288  1.0
  La  La1  1  0.737  0.290  0.708  1.0
  La  La2  1  0.734  0.293  0.292  1.0
  La  La3  1  0.740  0.712  0.715  1.0
  La  La4  1  0.263  0.290  0.708  1.0
  La  La5  1  0.263  0.709  0.288  1.0
  La  La6  1  0.260  0.712  0.715  1.0
  La  La7  1  0.266  0.293  0.292  1.0
  Ti  Ti8  1  0.500  0.002  0.203  1.0
  Ti  Ti9  1  0.500  0.002  0.793  1.0
  Ti  Ti10  1  0.500  0.205  0.000  1.0
  Ti  Ti11  1  0.500  0.795  0.002  1.0
  Ti  Ti12  1  0.500  0.000  0.502  1.0
  Ti  Ti13  1  0.500  0.505  1.000  1.0
  Ti  Ti14  1  0.000  0.486  0.487  1.0
  Ti  Ti15  1  0.000  0.999  0.997  1.0
  Ti  Ti16  1  0.000  0.978  0.399  1.0
  Ti  Ti17  1  0.000  0.364  0.998  1.0
  S  S18  1  0.280  0.004  0.347  1.0
  S  S19  1  0.277  0.002  0.660  1.0
  S  S20  1  0.284  0.350  0.001  1.0
  S  S21  1  0.278  0.660  0.002  1.0
  S  S22  1  0.723  0.002  0.660  1.0
  S  S23  1  0.720  0.004  0.347  1.0
  S  S24  1  0.722  0.660  0.002  1.0
  S  S25  1  0.716  0.350  0.001  1.0
  S  S26  1  0.683  0.004  0.003  1.0
  S  S27  1  0.317  0.004  0.003  1.0
  S  S28  1  0.500  0.765  0.501  1.0
  S  S29  1  0.500  0.239  0.501  1.0
  S  S30  1  0.500  0.502  0.239  1.0
  S  S31  1  0.500  0.502  0.764  1.0
  S  S32  1  0.000  0.237  0.493  1.0
  S  S33  1  0.000  0.762  0.499  1.0
  S  S34  1  0.000  0.492  0.763  1.0
  S  S35  1  0.000  0.499  0.240  1.0
  S  S36  1  0.728  0.503  0.503  1.0
  S  S37  1  0.272  0.503  0.503  1.0
  S  S38  1  0.000  0.865  0.190  1.0
  S  S39  1  0.000  0.182  0.154  1.0
  S  S40  1  0.000  0.841  0.846  1.0
  S  S41  1  0.000  0.180  0.851  1.0
  O  O42  1  0.500  0.811  0.191  1.0
  O  O43  1  0.500  0.191  0.810  1.0
  O  O44  1  0.500  0.193  0.192  1.0
  O  O45  1  0.500  0.812  0.812  1.0
[/CIF]
.
The crystal structure described by La4Ti5(S6O)2 crystallizes in the monoclinic Pm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one S(1), one S(11), one S(13), one S(14), one S(15), one S(4), one S(6), one S(8), and one O(1) atom. In the second La site, La(2) is bonded in a 9-coordinate geometry to one S(10), one S(12), one S(14), one S(18), one S(2), one S(3), one S(7), one S(9), and one O(2) atom. In the third La site, La(3) is bonded in a 9-coordinate geometry to one S(1), one S(10), one S(13), one S(14), one S(16), one S(3), one S(7), one S(8), and one O(3) atom. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one S(11), one S(12), one S(14), one S(17), one S(2), one S(4), one S(6), one S(9), and one O(4) atom. There are ten inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(5), one O(1), and one O(3) atom. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent S(2), two equivalent S(5), one O(2), and one O(4) atom. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to two equivalent S(3), two equivalent S(5), one O(2), and one O(3) atom. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to two equivalent S(4), two equivalent S(5), one O(1), and one O(4) atom. In the fifth Ti site, Ti(5) is bonded in an octahedral geometry to one S(6), one S(7), two equivalent S(1), and two equivalent S(2) atoms. In the sixth Ti site, Ti(6) is bonded to one S(8), one S(9), two equivalent S(3), and two equivalent S(4) atoms to form corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the seventh Ti site, Ti(7) is bonded to one S(10), one S(11), one S(12), one S(13), and two equivalent S(14) atoms to form distorted corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the eighth Ti site, Ti(8) is bonded to one S(15), one S(16), one S(17), one S(18), and two equivalent S(5) atoms to form edge-sharing TiS6 octahedra. In the ninth Ti site, Ti(9) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(15), and two equivalent S(1) atoms. In the tenth Ti site, Ti(10) is bonded to one S(12), one S(13), one S(16), one S(18), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. There are eighteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(1), one La(3), one Ti(1), one Ti(5), and one Ti(9) atom. In the second S site, S(2) is bonded to one La(2), one La(4), one Ti(2), and one Ti(5) atom to form distorted SLa2Ti2 trigonal pyramids that share  a cornercorner with one S(10)La4Ti2 octahedra, corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids, corners with two equivalent S(9)La4Ti square pyramids,  a cornercorner with one S(18)La2Ti2 trigonal pyramid,  a cornercorner with one S(4)La2Ti2 trigonal pyramid,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(7)La4Ti square pyramid,  an edgeedge with one O(2)La2Ti2 tetrahedra,  an edgeedge with one O(4)La2Ti2 tetrahedra, and  an edgeedge with one S(2)La2Ti2 trigonal pyramid. The corner-sharing octahedral tilt angles are 105°. In the third S site, S(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one Ti(10), one Ti(3), and one Ti(6) atom. In the fourth S site, S(4) is bonded to one La(1), one La(4), one Ti(4), and one Ti(6) atom to form distorted SLa2Ti2 trigonal pyramids that share  a cornercorner with one S(12)La4Ti2 pentagonal pyramid,  a cornercorner with one S(13)La4Ti2 pentagonal pyramid, corners with two equivalent S(14)La4Ti square pyramids, corners with two equivalent S(6)La4Ti square pyramids,  a cornercorner with one S(2)La2Ti2 trigonal pyramid,  an edgeedge with one S(8)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid,  an edgeedge with one O(1)La2Ti2 tetrahedra,  an edgeedge with one O(4)La2Ti2 tetrahedra, and  an edgeedge with one S(4)La2Ti2 trigonal pyramid. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(4), and one Ti(8) atom. In the sixth S site, S(6) is bonded to two equivalent La(1), two equivalent La(4), and one Ti(5) atom to form distorted SLa4Ti square pyramids that share corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(13)La4Ti2 pentagonal pyramids,  a cornercorner with one S(7)La4Ti square pyramid, corners with four equivalent S(4)La2Ti2 trigonal pyramids,  an edgeedge with one S(8)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid, edges with two equivalent S(14)La4Ti square pyramids,  an edgeedge with one O(1)La2Ti2 tetrahedra,  an edgeedge with one O(4)La2Ti2 tetrahedra, and edges with two equivalent S(2)La2Ti2 trigonal pyramids. In the seventh S site, S(7) is bonded to two equivalent La(2), two equivalent La(3), and one Ti(5) atom to form distorted SLa4Ti square pyramids that share corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(13)La4Ti2 pentagonal pyramids,  a cornercorner with one S(6)La4Ti square pyramid, corners with two equivalent S(16)La2Ti2 trigonal pyramids, corners with two equivalent S(18)La2Ti2 trigonal pyramids, edges with two equivalent S(10)La4Ti2 octahedra,  an edgeedge with one S(8)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid, edges with two equivalent S(14)La4Ti square pyramids,  an edgeedge with one O(2)La2Ti2 tetrahedra,  an edgeedge with one O(3)La2Ti2 tetrahedra, and edges with two equivalent S(2)La2Ti2 trigonal pyramids. In the eighth S site, S(8) is bonded to two equivalent La(1), two equivalent La(3), and one Ti(6) atom to form distorted SLa4Ti square pyramids that share corners with two equivalent S(10)La4Ti2 octahedra,  a cornercorner with one S(9)La4Ti square pyramid, corners with two equivalent S(16)La2Ti2 trigonal pyramids, edges with two equivalent S(13)La4Ti2 pentagonal pyramids,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(7)La4Ti square pyramid, edges with two equivalent S(14)La4Ti square pyramids,  an edgeedge with one O(1)La2Ti2 tetrahedra,  an edgeedge with one O(3)La2Ti2 tetrahedra, and edges with two equivalent S(4)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the ninth S site, S(9) is bonded to two equivalent La(2), two equivalent La(4), and one Ti(6) atom to form distorted SLa4Ti square pyramids that share corners with two equivalent S(10)La4Ti2 octahedra,  a cornercorner with one S(8)La4Ti square pyramid, corners with two equivalent S(18)La2Ti2 trigonal pyramids, corners with four equivalent S(2)La2Ti2 trigonal pyramids, edges with two equivalent S(12)La4Ti2 pentagonal pyramids,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(7)La4Ti square pyramid, edges with two equivalent S(14)La4Ti square pyramids,  an edgeedge with one O(2)La2Ti2 tetrahedra,  an edgeedge with one O(4)La2Ti2 tetrahedra, and edges with two equivalent S(4)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. In the tenth S site, S(10) is bonded to two equivalent La(2), two equivalent La(3), one Ti(7), and one Ti(9) atom to form distorted SLa4Ti2 octahedra that share corners with two equivalent S(8)La4Ti square pyramids, corners with two equivalent S(9)La4Ti square pyramids, corners with two equivalent O(2)La2Ti2 tetrahedra, corners with two equivalent O(3)La2Ti2 tetrahedra, corners with two equivalent S(2)La2Ti2 trigonal pyramids, edges with two equivalent S(7)La4Ti square pyramids,  an edgeedge with one S(16)La2Ti2 trigonal pyramid,  an edgeedge with one S(18)La2Ti2 trigonal pyramid,  a faceface with one S(12)La4Ti2 pentagonal pyramid,  a faceface with one S(13)La4Ti2 pentagonal pyramid, and faces with two equivalent S(14)La4Ti square pyramids. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(4), one Ti(7), and one Ti(9) atom. In the twelfth S site, S(12) is bonded to two equivalent La(2), two equivalent La(4), one Ti(10), and one Ti(7) atom to form distorted SLa4Ti2 pentagonal pyramids that share corners with two equivalent S(13)La4Ti2 pentagonal pyramids, corners with two equivalent S(6)La4Ti square pyramids, corners with two equivalent S(7)La4Ti square pyramids, corners with two equivalent O(2)La2Ti2 tetrahedra, corners with two equivalent O(4)La2Ti2 tetrahedra,  a cornercorner with one S(16)La2Ti2 trigonal pyramid, corners with two equivalent S(4)La2Ti2 trigonal pyramids, corners with four equivalent S(2)La2Ti2 trigonal pyramids, edges with two equivalent S(9)La4Ti square pyramids,  a faceface with one S(10)La4Ti2 octahedra, faces with two equivalent S(14)La4Ti square pyramids, and  a faceface with one S(18)La2Ti2 trigonal pyramid. In the thirteenth S site, S(13) is bonded to two equivalent La(1), two equivalent La(3), one Ti(10), and one Ti(7) atom to form distorted SLa4Ti2 pentagonal pyramids that share corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(6)La4Ti square pyramids, corners with two equivalent S(7)La4Ti square pyramids, corners with two equivalent O(1)La2Ti2 tetrahedra, corners with two equivalent O(3)La2Ti2 tetrahedra,  a cornercorner with one S(18)La2Ti2 trigonal pyramid, corners with two equivalent S(4)La2Ti2 trigonal pyramids, edges with two equivalent S(8)La4Ti square pyramids,  a faceface with one S(10)La4Ti2 octahedra, faces with two equivalent S(14)La4Ti square pyramids, and  a faceface with one S(16)La2Ti2 trigonal pyramid. In the fourteenth S site, S(14) is bonded to one La(1), one La(2), one La(3), one La(4), and one Ti(7) atom to form distorted SLa4Ti square pyramids that share  a cornercorner with one S(14)La4Ti square pyramid,  a cornercorner with one O(1)La2Ti2 tetrahedra,  a cornercorner with one O(2)La2Ti2 tetrahedra,  a cornercorner with one O(3)La2Ti2 tetrahedra,  a cornercorner with one O(4)La2Ti2 tetrahedra,  a cornercorner with one S(16)La2Ti2 trigonal pyramid,  a cornercorner with one S(18)La2Ti2 trigonal pyramid, corners with two equivalent S(2)La2Ti2 trigonal pyramids, corners with two equivalent S(4)La2Ti2 trigonal pyramids,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(7)La4Ti square pyramid,  an edgeedge with one S(8)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid,  a faceface with one S(10)La4Ti2 octahedra,  a faceface with one S(12)La4Ti2 pentagonal pyramid, and  a faceface with one S(13)La4Ti2 pentagonal pyramid. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1), one Ti(8), and one Ti(9) atom. In the sixteenth S site, S(16) is bonded to two equivalent La(3), one Ti(10), and one Ti(8) atom to form distorted SLa2Ti2 trigonal pyramids that share  a cornercorner with one S(12)La4Ti2 pentagonal pyramid, corners with two equivalent S(14)La4Ti square pyramids, corners with two equivalent S(7)La4Ti square pyramids, corners with two equivalent S(8)La4Ti square pyramids, corners with two equivalent O(3)La2Ti2 tetrahedra,  an edgeedge with one S(10)La4Ti2 octahedra,  an edgeedge with one S(18)La2Ti2 trigonal pyramid, and  a faceface with one S(13)La4Ti2 pentagonal pyramid. In the seventeenth S site, S(17) is bonded in a distorted trigonal planar geometry to two equivalent La(4) and one Ti(8) atom. In the eighteenth S site, S(18) is bonded to two equivalent La(2), one Ti(10), and one Ti(8) atom to form SLa2Ti2 trigonal pyramids that share  a cornercorner with one S(13)La4Ti2 pentagonal pyramid, corners with two equivalent S(14)La4Ti square pyramids, corners with two equivalent S(7)La4Ti square pyramids, corners with two equivalent S(9)La4Ti square pyramids, corners with two equivalent O(2)La2Ti2 tetrahedra, corners with two equivalent S(2)La2Ti2 trigonal pyramids,  an edgeedge with one S(10)La4Ti2 octahedra,  an edgeedge with one S(16)La2Ti2 trigonal pyramid, and  a faceface with one S(12)La4Ti2 pentagonal pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), one Ti(1), and one Ti(4) atom to form OLa2Ti2 tetrahedra that share corners with two equivalent S(13)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids,  a cornercorner with one O(3)La2Ti2 tetrahedra,  a cornercorner with one O(4)La2Ti2 tetrahedra,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(8)La4Ti square pyramid, and edges with two equivalent S(4)La2Ti2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent La(2), one Ti(2), and one Ti(3) atom to form OLa2Ti2 tetrahedra that share corners with two equivalent S(10)La4Ti2 octahedra, corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids,  a cornercorner with one O(3)La2Ti2 tetrahedra,  a cornercorner with one O(4)La2Ti2 tetrahedra, corners with two equivalent S(18)La2Ti2 trigonal pyramids,  an edgeedge with one S(7)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid, and edges with two equivalent S(2)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 38°. In the third O site, O(3) is bonded to two equivalent La(3), one Ti(1), and one Ti(3) atom to form OLa2Ti2 tetrahedra that share corners with two equivalent S(10)La4Ti2 octahedra, corners with two equivalent S(13)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids,  a cornercorner with one O(1)La2Ti2 tetrahedra,  a cornercorner with one O(2)La2Ti2 tetrahedra, corners with two equivalent S(16)La2Ti2 trigonal pyramids,  an edgeedge with one S(7)La4Ti square pyramid, and  an edgeedge with one S(8)La4Ti square pyramid. The corner-sharing octahedral tilt angles are 39°. In the fourth O site, O(4) is bonded to two equivalent La(4), one Ti(2), and one Ti(4) atom to form OLa2Ti2 tetrahedra that share corners with two equivalent S(12)La4Ti2 pentagonal pyramids, corners with two equivalent S(14)La4Ti square pyramids,  a cornercorner with one O(1)La2Ti2 tetrahedra,  a cornercorner with one O(2)La2Ti2 tetrahedra,  an edgeedge with one S(6)La4Ti square pyramid,  an edgeedge with one S(9)La4Ti square pyramid, edges with two equivalent S(2)La2Ti2 trigonal pyramids, and edges with two equivalent S(4)La2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_La4Ti5(S6O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.476
_cell_length_b   10.363
_cell_length_c   10.366
_cell_angle_alpha   89.940
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   910.482
_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
  La  La0  1  0.737  0.709  0.288  1.0
  La  La1  1  0.737  0.290  0.708  1.0
  La  La2  1  0.734  0.293  0.292  1.0
  La  La3  1  0.740  0.712  0.715  1.0
  La  La4  1  0.263  0.290  0.708  1.0
  La  La5  1  0.263  0.709  0.288  1.0
  La  La6  1  0.260  0.712  0.715  1.0
  La  La7  1  0.266  0.293  0.292  1.0
  Ti  Ti8  1  0.500  0.002  0.203  1.0
  Ti  Ti9  1  0.500  0.002  0.793  1.0
  Ti  Ti10  1  0.500  0.205  0.000  1.0
  Ti  Ti11  1  0.500  0.795  0.002  1.0
  Ti  Ti12  1  0.500  0.000  0.502  1.0
  Ti  Ti13  1  0.500  0.505  1.000  1.0
  Ti  Ti14  1  0.000  0.486  0.487  1.0
  Ti  Ti15  1  0.000  0.999  0.997  1.0
  Ti  Ti16  1  0.000  0.978  0.399  1.0
  Ti  Ti17  1  0.000  0.364  0.998  1.0
  S  S18  1  0.280  0.004  0.347  1.0
  S  S19  1  0.277  0.002  0.660  1.0
  S  S20  1  0.284  0.350  0.001  1.0
  S  S21  1  0.278  0.660  0.002  1.0
  S  S22  1  0.723  0.002  0.660  1.0
  S  S23  1  0.720  0.004  0.347  1.0
  S  S24  1  0.722  0.660  0.002  1.0
  S  S25  1  0.716  0.350  0.001  1.0
  S  S26  1  0.683  0.004  0.003  1.0
  S  S27  1  0.317  0.004  0.003  1.0
  S  S28  1  0.500  0.765  0.501  1.0
  S  S29  1  0.500  0.239  0.501  1.0
  S  S30  1  0.500  0.502  0.239  1.0
  S  S31  1  0.500  0.502  0.764  1.0
  S  S32  1  0.000  0.237  0.493  1.0
  S  S33  1  0.000  0.762  0.499  1.0
  S  S34  1  0.000  0.492  0.763  1.0
  S  S35  1  0.000  0.499  0.240  1.0
  S  S36  1  0.728  0.503  0.503  1.0
  S  S37  1  0.272  0.503  0.503  1.0
  S  S38  1  0.000  0.865  0.190  1.0
  S  S39  1  0.000  0.182  0.154  1.0
  S  S40  1  0.000  0.841  0.846  1.0
  S  S41  1  0.000  0.180  0.851  1.0
  O  O42  1  0.500  0.811  0.191  1.0
  O  O43  1  0.500  0.191  0.810  1.0
  O  O44  1  0.500  0.193  0.192  1.0
  O  O45  1  0.500  0.812  0.812  1.0
[/CIF]
.