The compound described by Tl4TiS4 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(1), one S(3), and one S(4) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(1) atoms. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(4) is bonded in a 5-coordinate geometry to one Ti(1), one Tl(1), one Tl(2), and two equivalent Tl(4) atoms. In the second S site, S(1) is bonded in a 5-coordinate geometry to one Ti(1), one Tl(1), one Tl(3), and two equivalent Tl(2) atoms. In the third S site, S(2) is bonded in a 3-coordinate geometry to one Ti(1), one Tl(3), and one Tl(4) atom. In the fourth S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Tl(1), and one Tl(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(TlS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.313
_cell_length_b   8.421
_cell_length_c   15.587
_cell_angle_alpha   74.824
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1053.018
_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  0.888  0.209  0.622  1.0
  Ti  Ti1  1  0.388  0.791  0.878  1.0
  Ti  Ti2  1  0.112  0.791  0.378  1.0
  Ti  Ti3  1  0.612  0.209  0.122  1.0
  Tl  Tl4  1  0.717  0.612  0.358  1.0
  Tl  Tl5  1  0.217  0.388  0.142  1.0
  Tl  Tl6  1  0.283  0.388  0.642  1.0
  Tl  Tl7  1  0.783  0.612  0.858  1.0
  Tl  Tl8  1  0.897  0.182  0.376  1.0
  Tl  Tl9  1  0.397  0.818  0.124  1.0
  Tl  Tl10  1  0.103  0.818  0.624  1.0
  Tl  Tl11  1  0.603  0.182  0.876  1.0
  Tl  Tl12  1  0.321  0.408  0.391  1.0
  Tl  Tl13  1  0.821  0.592  0.109  1.0
  Tl  Tl14  1  0.679  0.592  0.609  1.0
  Tl  Tl15  1  0.179  0.408  0.891  1.0
  Tl  Tl16  1  0.495  0.029  0.369  1.0
  Tl  Tl17  1  0.995  0.971  0.131  1.0
  Tl  Tl18  1  0.505  0.971  0.631  1.0
  Tl  Tl19  1  0.005  0.029  0.869  1.0
  S  S20  1  0.109  0.183  0.539  1.0
  S  S21  1  0.609  0.817  0.961  1.0
  S  S22  1  0.891  0.817  0.461  1.0
  S  S23  1  0.391  0.183  0.039  1.0
  S  S24  1  0.671  0.298  0.537  1.0
  S  S25  1  0.171  0.702  0.963  1.0
  S  S26  1  0.329  0.702  0.463  1.0
  S  S27  1  0.829  0.298  0.037  1.0
  S  S28  1  0.945  0.386  0.705  1.0
  S  S29  1  0.445  0.614  0.795  1.0
  S  S30  1  0.055  0.614  0.295  1.0
  S  S31  1  0.555  0.386  0.205  1.0
  S  S32  1  0.831  0.955  0.712  1.0
  S  S33  1  0.331  0.045  0.788  1.0
  S  S34  1  0.169  0.045  0.288  1.0
  S  S35  1  0.669  0.955  0.212  1.0
[/CIF]
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The compound described by Tl4TiS4 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(1), one S(3), and one S(4) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(1) atoms. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(4) is bonded in a 5-coordinate geometry to one Ti(1), one Tl(1), one Tl(2), and two equivalent Tl(4) atoms. In the second S site, S(1) is bonded in a 5-coordinate geometry to one Ti(1), one Tl(1), one Tl(3), and two equivalent Tl(2) atoms. In the third S site, S(2) is bonded in a 3-coordinate geometry to one Ti(1), one Tl(3), and one Tl(4) atom. In the fourth S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Tl(1), and one Tl(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(TlS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.313
_cell_length_b   8.421
_cell_length_c   15.587
_cell_angle_alpha   74.824
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1053.018
_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  0.888  0.209  0.622  1.0
  Ti  Ti1  1  0.388  0.791  0.878  1.0
  Ti  Ti2  1  0.112  0.791  0.378  1.0
  Ti  Ti3  1  0.612  0.209  0.122  1.0
  Tl  Tl4  1  0.717  0.612  0.358  1.0
  Tl  Tl5  1  0.217  0.388  0.142  1.0
  Tl  Tl6  1  0.283  0.388  0.642  1.0
  Tl  Tl7  1  0.783  0.612  0.858  1.0
  Tl  Tl8  1  0.897  0.182  0.376  1.0
  Tl  Tl9  1  0.397  0.818  0.124  1.0
  Tl  Tl10  1  0.103  0.818  0.624  1.0
  Tl  Tl11  1  0.603  0.182  0.876  1.0
  Tl  Tl12  1  0.321  0.408  0.391  1.0
  Tl  Tl13  1  0.821  0.592  0.109  1.0
  Tl  Tl14  1  0.679  0.592  0.609  1.0
  Tl  Tl15  1  0.179  0.408  0.891  1.0
  Tl  Tl16  1  0.495  0.029  0.369  1.0
  Tl  Tl17  1  0.995  0.971  0.131  1.0
  Tl  Tl18  1  0.505  0.971  0.631  1.0
  Tl  Tl19  1  0.005  0.029  0.869  1.0
  S  S20  1  0.109  0.183  0.539  1.0
  S  S21  1  0.609  0.817  0.961  1.0
  S  S22  1  0.891  0.817  0.461  1.0
  S  S23  1  0.391  0.183  0.039  1.0
  S  S24  1  0.671  0.298  0.537  1.0
  S  S25  1  0.171  0.702  0.963  1.0
  S  S26  1  0.329  0.702  0.463  1.0
  S  S27  1  0.829  0.298  0.037  1.0
  S  S28  1  0.945  0.386  0.705  1.0
  S  S29  1  0.445  0.614  0.795  1.0
  S  S30  1  0.055  0.614  0.295  1.0
  S  S31  1  0.555  0.386  0.205  1.0
  S  S32  1  0.831  0.955  0.712  1.0
  S  S33  1  0.331  0.045  0.788  1.0
  S  S34  1  0.169  0.045  0.288  1.0
  S  S35  1  0.669  0.955  0.212  1.0
[/CIF]
.