The material described by Tl4TiS4 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a tetrahedral geometry to one S(1), one S(13), one S(5), and one S(9) atom. In the second Ti site, Ti(2) is bonded in a tetrahedral geometry to one S(10), one S(14), one S(2), and one S(6) atom. In the third Ti site, Ti(3) is bonded in a tetrahedral geometry to one S(11), one S(15), one S(3), and one S(7) atom. In the fourth Ti site, Ti(4) is bonded in a tetrahedral geometry to one S(12), one S(16), one S(4), and one S(8) atom. There are sixteen inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(11), one S(16), and one S(3) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(12), one S(15), and one S(4) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(14), and one S(9) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(10), one S(13), and one S(2) atom. In the fifth Tl site, Tl(5) is bonded in a 3-coordinate geometry to one S(1), one S(15), and one S(3) atom. In the sixth Tl site, Tl(6) is bonded in a distorted T-shaped geometry to one S(16), one S(2), and one S(4) atom. In the seventh Tl site, Tl(7) is bonded in a distorted T-shaped geometry to one S(1), one S(13), and one S(3) atom. In the eighth Tl site, Tl(8) is bonded in a distorted T-shaped geometry to one S(14), one S(2), and one S(4) atom. In the ninth Tl site, Tl(9) is bonded in a 3-coordinate geometry to one S(1), one S(11), and one S(7) atom. In the tenth Tl site, Tl(10) is bonded in a 3-coordinate geometry to one S(12), one S(2), and one S(8) atom. In the eleventh Tl site, Tl(11) is bonded in a 3-coordinate geometry to one S(3), one S(5), and one S(9) atom. In the twelfth Tl site, Tl(12) is bonded in a 3-coordinate geometry to one S(10), one S(4), and one S(6) atom. In the thirteenth Tl site, Tl(13) is bonded in a 3-coordinate geometry to one S(15), one S(16), and one S(7) atom. In the fourteenth Tl site, Tl(14) is bonded in a 3-coordinate geometry to one S(15), one S(16), and one S(8) atom. In the fifteenth Tl site, Tl(15) is bonded in a distorted trigonal non-coplanar geometry to one S(13), one S(14), and one S(5) atom. In the sixteenth Tl site, Tl(16) is bonded in a distorted T-shaped geometry to one S(13), one S(14), and one S(6) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ti(1), one Tl(3), one Tl(5), one Tl(7), and one Tl(9) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ti(2), one Tl(10), one Tl(4), one Tl(6), and one Tl(8) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(3), one Tl(1), one Tl(11), one Tl(5), and one Tl(7) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Ti(4), one Tl(12), one Tl(2), one Tl(6), and one Tl(8) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Ti(1), one Tl(11), and one Tl(15) atom. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Ti(2), one Tl(12), and one Tl(16) atom. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Ti(3), one Tl(13), and one Tl(9) atom. In the eighth S site, S(8) is bonded in a 1-coordinate geometry to one Ti(4), one Tl(10), and one Tl(14) atom. In the ninth S site, S(9) is bonded in a distorted T-shaped geometry to one Ti(1), one Tl(11), and one Tl(3) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Ti(2), one Tl(12), and one Tl(4) atom. In the eleventh S site, S(11) is bonded in a distorted T-shaped geometry to one Ti(3), one Tl(1), and one Tl(9) atom. In the twelfth S site, S(12) is bonded in a distorted T-shaped geometry to one Ti(4), one Tl(10), and one Tl(2) atom. In the thirteenth S site, S(13) is bonded in a 5-coordinate geometry to one Ti(1), one Tl(15), one Tl(16), one Tl(4), and one Tl(7) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Ti(2), one Tl(15), one Tl(16), one Tl(3), and one Tl(8) atom. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Ti(3), one Tl(13), one Tl(14), one Tl(2), and one Tl(5) atom. In the sixteenth S site, S(16) is bonded in a 5-coordinate geometry to one Ti(4), one Tl(1), one Tl(13), one Tl(14), and one Tl(6) atom. is represented by the CIF file [CIF]
data_Ti(TlS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.453
_cell_length_b   8.562
_cell_length_c   15.843
_cell_angle_alpha   74.329
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1103.979
_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
  Ti  Ti0  1  0.117  0.790  0.379  1.0
  Ti  Ti1  1  0.607  0.212  0.123  1.0
  Ti  Ti2  1  0.892  0.206  0.621  1.0
  Ti  Ti3  1  0.388  0.790  0.875  1.0
  Tl  Tl4  1  0.273  0.383  0.644  1.0
  Tl  Tl5  1  0.779  0.617  0.861  1.0
  Tl  Tl6  1  0.719  0.619  0.357  1.0
  Tl  Tl7  1  0.218  0.387  0.140  1.0
  Tl  Tl8  1  0.103  0.821  0.621  1.0
  Tl  Tl9  1  0.597  0.178  0.880  1.0
  Tl  Tl10  1  0.896  0.178  0.378  1.0
  Tl  Tl11  1  0.402  0.819  0.121  1.0
  Tl  Tl12  1  0.679  0.586  0.611  1.0
  Tl  Tl13  1  0.183  0.407  0.893  1.0
  Tl  Tl14  1  0.318  0.408  0.394  1.0
  Tl  Tl15  1  0.821  0.591  0.107  1.0
  Tl  Tl16  1  0.511  0.969  0.635  1.0
  Tl  Tl17  1  0.011  0.031  0.867  1.0
  Tl  Tl18  1  0.489  0.026  0.364  1.0
  Tl  Tl19  1  0.995  0.976  0.131  1.0
  S  S20  1  0.888  0.817  0.460  1.0
  S  S21  1  0.396  0.180  0.039  1.0
  S  S22  1  0.104  0.178  0.541  1.0
  S  S23  1  0.610  0.820  0.960  1.0
  S  S24  1  0.324  0.705  0.460  1.0
  S  S25  1  0.823  0.295  0.039  1.0
  S  S26  1  0.676  0.302  0.534  1.0
  S  S27  1  0.180  0.701  0.965  1.0
  S  S28  1  0.055  0.622  0.297  1.0
  S  S29  1  0.560  0.381  0.203  1.0
  S  S30  1  0.943  0.378  0.706  1.0
  S  S31  1  0.445  0.614  0.799  1.0
  S  S32  1  0.168  0.046  0.285  1.0
  S  S33  1  0.669  0.959  0.214  1.0
  S  S34  1  0.830  0.952  0.713  1.0
  S  S35  1  0.330  0.043  0.785  1.0
[/CIF]
.
The material described by Tl4TiS4 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a tetrahedral geometry to one S(1), one S(13), one S(5), and one S(9) atom. In the second Ti site, Ti(2) is bonded in a tetrahedral geometry to one S(10), one S(14), one S(2), and one S(6) atom. In the third Ti site, Ti(3) is bonded in a tetrahedral geometry to one S(11), one S(15), one S(3), and one S(7) atom. In the fourth Ti site, Ti(4) is bonded in a tetrahedral geometry to one S(12), one S(16), one S(4), and one S(8) atom. There are sixteen inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(11), one S(16), and one S(3) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(12), one S(15), and one S(4) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(14), and one S(9) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(10), one S(13), and one S(2) atom. In the fifth Tl site, Tl(5) is bonded in a 3-coordinate geometry to one S(1), one S(15), and one S(3) atom. In the sixth Tl site, Tl(6) is bonded in a distorted T-shaped geometry to one S(16), one S(2), and one S(4) atom. In the seventh Tl site, Tl(7) is bonded in a distorted T-shaped geometry to one S(1), one S(13), and one S(3) atom. In the eighth Tl site, Tl(8) is bonded in a distorted T-shaped geometry to one S(14), one S(2), and one S(4) atom. In the ninth Tl site, Tl(9) is bonded in a 3-coordinate geometry to one S(1), one S(11), and one S(7) atom. In the tenth Tl site, Tl(10) is bonded in a 3-coordinate geometry to one S(12), one S(2), and one S(8) atom. In the eleventh Tl site, Tl(11) is bonded in a 3-coordinate geometry to one S(3), one S(5), and one S(9) atom. In the twelfth Tl site, Tl(12) is bonded in a 3-coordinate geometry to one S(10), one S(4), and one S(6) atom. In the thirteenth Tl site, Tl(13) is bonded in a 3-coordinate geometry to one S(15), one S(16), and one S(7) atom. In the fourteenth Tl site, Tl(14) is bonded in a 3-coordinate geometry to one S(15), one S(16), and one S(8) atom. In the fifteenth Tl site, Tl(15) is bonded in a distorted trigonal non-coplanar geometry to one S(13), one S(14), and one S(5) atom. In the sixteenth Tl site, Tl(16) is bonded in a distorted T-shaped geometry to one S(13), one S(14), and one S(6) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ti(1), one Tl(3), one Tl(5), one Tl(7), and one Tl(9) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ti(2), one Tl(10), one Tl(4), one Tl(6), and one Tl(8) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(3), one Tl(1), one Tl(11), one Tl(5), and one Tl(7) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Ti(4), one Tl(12), one Tl(2), one Tl(6), and one Tl(8) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Ti(1), one Tl(11), and one Tl(15) atom. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Ti(2), one Tl(12), and one Tl(16) atom. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Ti(3), one Tl(13), and one Tl(9) atom. In the eighth S site, S(8) is bonded in a 1-coordinate geometry to one Ti(4), one Tl(10), and one Tl(14) atom. In the ninth S site, S(9) is bonded in a distorted T-shaped geometry to one Ti(1), one Tl(11), and one Tl(3) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Ti(2), one Tl(12), and one Tl(4) atom. In the eleventh S site, S(11) is bonded in a distorted T-shaped geometry to one Ti(3), one Tl(1), and one Tl(9) atom. In the twelfth S site, S(12) is bonded in a distorted T-shaped geometry to one Ti(4), one Tl(10), and one Tl(2) atom. In the thirteenth S site, S(13) is bonded in a 5-coordinate geometry to one Ti(1), one Tl(15), one Tl(16), one Tl(4), and one Tl(7) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Ti(2), one Tl(15), one Tl(16), one Tl(3), and one Tl(8) atom. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Ti(3), one Tl(13), one Tl(14), one Tl(2), and one Tl(5) atom. In the sixteenth S site, S(16) is bonded in a 5-coordinate geometry to one Ti(4), one Tl(1), one Tl(13), one Tl(14), and one Tl(6) atom. is represented by the CIF file [CIF]
data_Ti(TlS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.453
_cell_length_b   8.562
_cell_length_c   15.843
_cell_angle_alpha   74.329
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1103.979
_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
  Ti  Ti0  1  0.117  0.790  0.379  1.0
  Ti  Ti1  1  0.607  0.212  0.123  1.0
  Ti  Ti2  1  0.892  0.206  0.621  1.0
  Ti  Ti3  1  0.388  0.790  0.875  1.0
  Tl  Tl4  1  0.273  0.383  0.644  1.0
  Tl  Tl5  1  0.779  0.617  0.861  1.0
  Tl  Tl6  1  0.719  0.619  0.357  1.0
  Tl  Tl7  1  0.218  0.387  0.140  1.0
  Tl  Tl8  1  0.103  0.821  0.621  1.0
  Tl  Tl9  1  0.597  0.178  0.880  1.0
  Tl  Tl10  1  0.896  0.178  0.378  1.0
  Tl  Tl11  1  0.402  0.819  0.121  1.0
  Tl  Tl12  1  0.679  0.586  0.611  1.0
  Tl  Tl13  1  0.183  0.407  0.893  1.0
  Tl  Tl14  1  0.318  0.408  0.394  1.0
  Tl  Tl15  1  0.821  0.591  0.107  1.0
  Tl  Tl16  1  0.511  0.969  0.635  1.0
  Tl  Tl17  1  0.011  0.031  0.867  1.0
  Tl  Tl18  1  0.489  0.026  0.364  1.0
  Tl  Tl19  1  0.995  0.976  0.131  1.0
  S  S20  1  0.888  0.817  0.460  1.0
  S  S21  1  0.396  0.180  0.039  1.0
  S  S22  1  0.104  0.178  0.541  1.0
  S  S23  1  0.610  0.820  0.960  1.0
  S  S24  1  0.324  0.705  0.460  1.0
  S  S25  1  0.823  0.295  0.039  1.0
  S  S26  1  0.676  0.302  0.534  1.0
  S  S27  1  0.180  0.701  0.965  1.0
  S  S28  1  0.055  0.622  0.297  1.0
  S  S29  1  0.560  0.381  0.203  1.0
  S  S30  1  0.943  0.378  0.706  1.0
  S  S31  1  0.445  0.614  0.799  1.0
  S  S32  1  0.168  0.046  0.285  1.0
  S  S33  1  0.669  0.959  0.214  1.0
  S  S34  1  0.830  0.952  0.713  1.0
  S  S35  1  0.330  0.043  0.785  1.0
[/CIF]
.