The material described by U2TiS5 crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Ti(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing TiS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent U(1) and two equivalent Ti(1) atoms to form distorted SU2Ti2 trigonal pyramids that share corners with four equivalent S(3)U4Ti square pyramids, corners with two equivalent S(2)U4Ti trigonal bipyramids, corners with two equivalent S(4)U4Ti trigonal bipyramids, corners with six equivalent S(1)U2Ti2 trigonal pyramids,  an edgeedge with one S(3)U4Ti square pyramid, edges with two equivalent S(2)U4Ti trigonal bipyramids, edges with two equivalent S(4)U4Ti trigonal bipyramids, and  an edgeedge with one S(1)U2Ti2 trigonal pyramid. In the second S site, S(2) is bonded to four equivalent U(1) and one Ti(1) atom to form distorted SU4Ti trigonal bipyramids that share corners with five equivalent S(3)U4Ti square pyramids,  a cornercorner with one S(4)U4Ti trigonal bipyramid, corners with four equivalent S(2)U4Ti trigonal bipyramids, corners with four equivalent S(1)U2Ti2 trigonal pyramids, edges with two equivalent S(3)U4Ti square pyramids, edges with four equivalent S(4)U4Ti trigonal bipyramids, and edges with four equivalent S(1)U2Ti2 trigonal pyramids. In the third S site, S(3) is bonded to four equivalent U(1) and one Ti(1) atom to form SU4Ti square pyramids that share corners with four equivalent S(4)U4Ti trigonal bipyramids, corners with five equivalent S(2)U4Ti trigonal bipyramids, corners with eight equivalent S(1)U2Ti2 trigonal pyramids, edges with two equivalent S(3)U4Ti square pyramids,  an edgeedge with one S(4)U4Ti trigonal bipyramid, edges with two equivalent S(2)U4Ti trigonal bipyramids, edges with two equivalent S(1)U2Ti2 trigonal pyramids, and  a faceface with one S(4)U4Ti trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent U(1) and one Ti(1) atom to form distorted SU4Ti trigonal bipyramids that share corners with four equivalent S(3)U4Ti square pyramids,  a cornercorner with one S(2)U4Ti trigonal bipyramid, corners with four equivalent S(4)U4Ti trigonal bipyramids, corners with four equivalent S(1)U2Ti2 trigonal pyramids,  an edgeedge with one S(3)U4Ti square pyramid, edges with four equivalent S(2)U4Ti trigonal bipyramids, edges with four equivalent S(1)U2Ti2 trigonal pyramids, and  a faceface with one S(3)U4Ti square pyramid. is represented by the CIF file [CIF]
data_U2TiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.137
_cell_length_b   7.684
_cell_length_c   11.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.437
_cell_formula_units_Z   4
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
  U  U0  1  0.531  0.498  0.320  1.0
  U  U1  1  0.969  0.002  0.820  1.0
  U  U2  1  0.469  0.998  0.680  1.0
  U  U3  1  0.031  0.502  0.180  1.0
  U  U4  1  0.469  0.502  0.680  1.0
  U  U5  1  0.031  0.998  0.180  1.0
  U  U6  1  0.531  0.002  0.320  1.0
  U  U7  1  0.969  0.498  0.820  1.0
  Ti  Ti8  1  0.079  0.750  0.495  1.0
  Ti  Ti9  1  0.421  0.750  0.995  1.0
  Ti  Ti10  1  0.921  0.250  0.505  1.0
  Ti  Ti11  1  0.579  0.250  0.005  1.0
  S  S12  1  0.835  0.964  0.586  1.0
  S  S13  1  0.665  0.536  0.086  1.0
  S  S14  1  0.165  0.464  0.414  1.0
  S  S15  1  0.335  0.036  0.914  1.0
  S  S16  1  0.165  0.036  0.414  1.0
  S  S17  1  0.335  0.464  0.914  1.0
  S  S18  1  0.835  0.536  0.586  1.0
  S  S19  1  0.665  0.964  0.086  1.0
  S  S20  1  0.839  0.750  0.318  1.0
  S  S21  1  0.661  0.750  0.818  1.0
  S  S22  1  0.161  0.250  0.682  1.0
  S  S23  1  0.339  0.250  0.182  1.0
  S  S24  1  0.452  0.750  0.496  1.0
  S  S25  1  0.048  0.750  0.996  1.0
  S  S26  1  0.548  0.250  0.504  1.0
  S  S27  1  0.952  0.250  0.004  1.0
  S  S28  1  0.183  0.750  0.707  1.0
  S  S29  1  0.317  0.750  0.207  1.0
  S  S30  1  0.817  0.250  0.293  1.0
  S  S31  1  0.683  0.250  0.793  1.0
[/CIF]
.
The material described by U2TiS5 crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Ti(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing TiS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent U(1) and two equivalent Ti(1) atoms to form distorted SU2Ti2 trigonal pyramids that share corners with four equivalent S(3)U4Ti square pyramids, corners with two equivalent S(2)U4Ti trigonal bipyramids, corners with two equivalent S(4)U4Ti trigonal bipyramids, corners with six equivalent S(1)U2Ti2 trigonal pyramids,  an edgeedge with one S(3)U4Ti square pyramid, edges with two equivalent S(2)U4Ti trigonal bipyramids, edges with two equivalent S(4)U4Ti trigonal bipyramids, and  an edgeedge with one S(1)U2Ti2 trigonal pyramid. In the second S site, S(2) is bonded to four equivalent U(1) and one Ti(1) atom to form distorted SU4Ti trigonal bipyramids that share corners with five equivalent S(3)U4Ti square pyramids,  a cornercorner with one S(4)U4Ti trigonal bipyramid, corners with four equivalent S(2)U4Ti trigonal bipyramids, corners with four equivalent S(1)U2Ti2 trigonal pyramids, edges with two equivalent S(3)U4Ti square pyramids, edges with four equivalent S(4)U4Ti trigonal bipyramids, and edges with four equivalent S(1)U2Ti2 trigonal pyramids. In the third S site, S(3) is bonded to four equivalent U(1) and one Ti(1) atom to form SU4Ti square pyramids that share corners with four equivalent S(4)U4Ti trigonal bipyramids, corners with five equivalent S(2)U4Ti trigonal bipyramids, corners with eight equivalent S(1)U2Ti2 trigonal pyramids, edges with two equivalent S(3)U4Ti square pyramids,  an edgeedge with one S(4)U4Ti trigonal bipyramid, edges with two equivalent S(2)U4Ti trigonal bipyramids, edges with two equivalent S(1)U2Ti2 trigonal pyramids, and  a faceface with one S(4)U4Ti trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent U(1) and one Ti(1) atom to form distorted SU4Ti trigonal bipyramids that share corners with four equivalent S(3)U4Ti square pyramids,  a cornercorner with one S(2)U4Ti trigonal bipyramid, corners with four equivalent S(4)U4Ti trigonal bipyramids, corners with four equivalent S(1)U2Ti2 trigonal pyramids,  an edgeedge with one S(3)U4Ti square pyramid, edges with four equivalent S(2)U4Ti trigonal bipyramids, edges with four equivalent S(1)U2Ti2 trigonal pyramids, and  a faceface with one S(3)U4Ti square pyramid. is represented by the CIF file [CIF]
data_U2TiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.137
_cell_length_b   7.684
_cell_length_c   11.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.437
_cell_formula_units_Z   4
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
  U  U0  1  0.531  0.498  0.320  1.0
  U  U1  1  0.969  0.002  0.820  1.0
  U  U2  1  0.469  0.998  0.680  1.0
  U  U3  1  0.031  0.502  0.180  1.0
  U  U4  1  0.469  0.502  0.680  1.0
  U  U5  1  0.031  0.998  0.180  1.0
  U  U6  1  0.531  0.002  0.320  1.0
  U  U7  1  0.969  0.498  0.820  1.0
  Ti  Ti8  1  0.079  0.750  0.495  1.0
  Ti  Ti9  1  0.421  0.750  0.995  1.0
  Ti  Ti10  1  0.921  0.250  0.505  1.0
  Ti  Ti11  1  0.579  0.250  0.005  1.0
  S  S12  1  0.835  0.964  0.586  1.0
  S  S13  1  0.665  0.536  0.086  1.0
  S  S14  1  0.165  0.464  0.414  1.0
  S  S15  1  0.335  0.036  0.914  1.0
  S  S16  1  0.165  0.036  0.414  1.0
  S  S17  1  0.335  0.464  0.914  1.0
  S  S18  1  0.835  0.536  0.586  1.0
  S  S19  1  0.665  0.964  0.086  1.0
  S  S20  1  0.839  0.750  0.318  1.0
  S  S21  1  0.661  0.750  0.818  1.0
  S  S22  1  0.161  0.250  0.682  1.0
  S  S23  1  0.339  0.250  0.182  1.0
  S  S24  1  0.452  0.750  0.496  1.0
  S  S25  1  0.048  0.750  0.996  1.0
  S  S26  1  0.548  0.250  0.504  1.0
  S  S27  1  0.952  0.250  0.004  1.0
  S  S28  1  0.183  0.750  0.707  1.0
  S  S29  1  0.317  0.750  0.207  1.0
  S  S30  1  0.817  0.250  0.293  1.0
  S  S31  1  0.683  0.250  0.793  1.0
[/CIF]
.