The material structure described by KTlS2 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form corner-sharing TlS4 tetrahedra. In the second Tl site, Tl(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing TlS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), one Tl(1), and one Tl(2) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one K(1), one K(2), one Tl(1), and one Tl(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Tl(2) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one K(1), one K(2), one Tl(1), and one Tl(2) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_KTlS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.101
_cell_length_b   8.101
_cell_length_c   15.435
_cell_angle_alpha   97.572
_cell_angle_beta   97.572
_cell_angle_gamma   90.017
_symmetry_Int_Tables_number   1
_cell_volume   995.116
_cell_formula_units_Z   8
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
  K  K0  1  0.655  0.778  0.617  1.0
  K  K1  1  0.345  0.222  0.383  1.0
  K  K2  1  0.222  0.345  0.883  1.0
  K  K3  1  0.778  0.655  0.117  1.0
  K  K4  1  0.224  0.846  0.887  1.0
  K  K5  1  0.776  0.154  0.113  1.0
  K  K6  1  0.154  0.776  0.613  1.0
  K  K7  1  0.846  0.224  0.387  1.0
  Tl  Tl8  1  0.711  0.086  0.844  1.0
  Tl  Tl9  1  0.289  0.914  0.156  1.0
  Tl  Tl10  1  0.914  0.289  0.656  1.0
  Tl  Tl11  1  0.086  0.711  0.344  1.0
  Tl  Tl12  1  0.413  0.288  0.656  1.0
  Tl  Tl13  1  0.587  0.712  0.344  1.0
  Tl  Tl14  1  0.712  0.587  0.844  1.0
  Tl  Tl15  1  0.288  0.413  0.156  1.0
  S  S16  1  0.425  0.048  0.749  1.0
  S  S17  1  0.575  0.952  0.251  1.0
  S  S18  1  0.952  0.575  0.751  1.0
  S  S19  1  0.048  0.425  0.249  1.0
  S  S20  1  0.638  0.264  0.553  1.0
  S  S21  1  0.362  0.736  0.447  1.0
  S  S22  1  0.736  0.362  0.947  1.0
  S  S23  1  0.264  0.638  0.053  1.0
  S  S24  1  0.424  0.576  0.750  1.0
  S  S25  1  0.576  0.424  0.250  1.0
  S  S26  1  0.735  0.862  0.948  1.0
  S  S27  1  0.265  0.138  0.052  1.0
  S  S28  1  0.138  0.265  0.552  1.0
  S  S29  1  0.862  0.735  0.448  1.0
  S  S30  1  0.952  0.048  0.750  1.0
  S  S31  1  0.048  0.952  0.250  1.0
[/CIF]
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The material structure described by KTlS2 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form corner-sharing TlS4 tetrahedra. In the second Tl site, Tl(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing TlS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), one Tl(1), and one Tl(2) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one K(1), one K(2), one Tl(1), and one Tl(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Tl(2) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one K(1), one K(2), one Tl(1), and one Tl(2) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_KTlS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.101
_cell_length_b   8.101
_cell_length_c   15.435
_cell_angle_alpha   97.572
_cell_angle_beta   97.572
_cell_angle_gamma   90.017
_symmetry_Int_Tables_number   1
_cell_volume   995.116
_cell_formula_units_Z   8
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
  K  K0  1  0.655  0.778  0.617  1.0
  K  K1  1  0.345  0.222  0.383  1.0
  K  K2  1  0.222  0.345  0.883  1.0
  K  K3  1  0.778  0.655  0.117  1.0
  K  K4  1  0.224  0.846  0.887  1.0
  K  K5  1  0.776  0.154  0.113  1.0
  K  K6  1  0.154  0.776  0.613  1.0
  K  K7  1  0.846  0.224  0.387  1.0
  Tl  Tl8  1  0.711  0.086  0.844  1.0
  Tl  Tl9  1  0.289  0.914  0.156  1.0
  Tl  Tl10  1  0.914  0.289  0.656  1.0
  Tl  Tl11  1  0.086  0.711  0.344  1.0
  Tl  Tl12  1  0.413  0.288  0.656  1.0
  Tl  Tl13  1  0.587  0.712  0.344  1.0
  Tl  Tl14  1  0.712  0.587  0.844  1.0
  Tl  Tl15  1  0.288  0.413  0.156  1.0
  S  S16  1  0.425  0.048  0.749  1.0
  S  S17  1  0.575  0.952  0.251  1.0
  S  S18  1  0.952  0.575  0.751  1.0
  S  S19  1  0.048  0.425  0.249  1.0
  S  S20  1  0.638  0.264  0.553  1.0
  S  S21  1  0.362  0.736  0.447  1.0
  S  S22  1  0.736  0.362  0.947  1.0
  S  S23  1  0.264  0.638  0.053  1.0
  S  S24  1  0.424  0.576  0.750  1.0
  S  S25  1  0.576  0.424  0.250  1.0
  S  S26  1  0.735  0.862  0.948  1.0
  S  S27  1  0.265  0.138  0.052  1.0
  S  S28  1  0.138  0.265  0.552  1.0
  S  S29  1  0.862  0.735  0.448  1.0
  S  S30  1  0.952  0.048  0.750  1.0
  S  S31  1  0.048  0.952  0.250  1.0
[/CIF]
.