The compound described by Tl2Pt5S6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 5-coordinate geometry to one Tl(1), two equivalent S(2), and two equivalent S(3) atoms. In the second Pt site, Pt(2) is bonded to two equivalent Tl(1), one S(2), one S(3), and two equivalent S(1) atoms to form distorted PtTl2S4 octahedra that share corners with two equivalent S(3)TlPt3 tetrahedra and edges with two equivalent Pt(2)Tl2S4 octahedra. In the third Pt site, Pt(3) is bonded in a 4-coordinate geometry to two equivalent Tl(1), two equivalent S(1), and two equivalent S(2) atoms. Tl(1) is bonded in a 5-coordinate geometry to one Pt(1), one Pt(3), two equivalent Pt(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Pt(3) and two equivalent Pt(2) atoms. In the second S site, S(2) is bonded to one Pt(2), one Pt(3), and two equivalent Pt(1) atoms to form SPt4 tetrahedra that share corners with three equivalent S(2)Pt4 tetrahedra, corners with three equivalent S(3)TlPt3 tetrahedra, and  an edgeedge with one S(3)TlPt3 tetrahedra. In the third S site, S(3) is bonded to one Pt(2), two equivalent Pt(1), and one Tl(1) atom to form distorted STlPt3 tetrahedra that share corners with two equivalent Pt(2)Tl2S4 octahedra, corners with two equivalent S(3)TlPt3 tetrahedra, corners with three equivalent S(2)Pt4 tetrahedra, and  an edgeedge with one S(2)Pt4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-88°. is represented by the CIF card [CIF]
data_Tl2Pt5S6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.014
_cell_length_b   7.011
_cell_length_c   12.402
_cell_angle_alpha   63.738
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.918
_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
  Tl  Tl0  1  0.212  0.663  0.454  1.0
  Tl  Tl1  1  0.712  0.337  0.046  1.0
  Tl  Tl2  1  0.788  0.337  0.546  1.0
  Tl  Tl3  1  0.288  0.663  0.954  1.0
  Pt  Pt4  1  0.689  0.499  0.245  1.0
  Pt  Pt5  1  0.189  0.501  0.255  1.0
  Pt  Pt6  1  0.929  1.000  0.268  1.0
  Pt  Pt7  1  0.429  0.000  0.232  1.0
  Pt  Pt8  1  0.071  0.000  0.732  1.0
  Pt  Pt9  1  0.571  1.000  0.768  1.0
  Pt  Pt10  1  0.000  0.000  0.000  1.0
  Pt  Pt11  1  0.500  0.000  0.500  1.0
  Pt  Pt12  1  0.311  0.501  0.755  1.0
  Pt  Pt13  1  0.811  0.499  0.745  1.0
  S  S14  1  0.159  0.154  0.112  1.0
  S  S15  1  0.659  0.846  0.388  1.0
  S  S16  1  0.841  0.846  0.888  1.0
  S  S17  1  0.341  0.154  0.612  1.0
  S  S18  1  0.065  0.258  0.807  1.0
  S  S19  1  0.565  0.742  0.693  1.0
  S  S20  1  0.942  0.256  0.336  1.0
  S  S21  1  0.442  0.744  0.164  1.0
  S  S22  1  0.058  0.744  0.664  1.0
  S  S23  1  0.558  0.256  0.836  1.0
  S  S24  1  0.435  0.258  0.307  1.0
  S  S25  1  0.935  0.742  0.193  1.0
[/CIF]
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The compound described by Tl2Pt5S6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 5-coordinate geometry to one Tl(1), two equivalent S(2), and two equivalent S(3) atoms. In the second Pt site, Pt(2) is bonded to two equivalent Tl(1), one S(2), one S(3), and two equivalent S(1) atoms to form distorted PtTl2S4 octahedra that share corners with two equivalent S(3)TlPt3 tetrahedra and edges with two equivalent Pt(2)Tl2S4 octahedra. In the third Pt site, Pt(3) is bonded in a 4-coordinate geometry to two equivalent Tl(1), two equivalent S(1), and two equivalent S(2) atoms. Tl(1) is bonded in a 5-coordinate geometry to one Pt(1), one Pt(3), two equivalent Pt(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Pt(3) and two equivalent Pt(2) atoms. In the second S site, S(2) is bonded to one Pt(2), one Pt(3), and two equivalent Pt(1) atoms to form SPt4 tetrahedra that share corners with three equivalent S(2)Pt4 tetrahedra, corners with three equivalent S(3)TlPt3 tetrahedra, and  an edgeedge with one S(3)TlPt3 tetrahedra. In the third S site, S(3) is bonded to one Pt(2), two equivalent Pt(1), and one Tl(1) atom to form distorted STlPt3 tetrahedra that share corners with two equivalent Pt(2)Tl2S4 octahedra, corners with two equivalent S(3)TlPt3 tetrahedra, corners with three equivalent S(2)Pt4 tetrahedra, and  an edgeedge with one S(2)Pt4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-88°. is represented by the CIF card [CIF]
data_Tl2Pt5S6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.014
_cell_length_b   7.011
_cell_length_c   12.402
_cell_angle_alpha   63.738
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.918
_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
  Tl  Tl0  1  0.212  0.663  0.454  1.0
  Tl  Tl1  1  0.712  0.337  0.046  1.0
  Tl  Tl2  1  0.788  0.337  0.546  1.0
  Tl  Tl3  1  0.288  0.663  0.954  1.0
  Pt  Pt4  1  0.689  0.499  0.245  1.0
  Pt  Pt5  1  0.189  0.501  0.255  1.0
  Pt  Pt6  1  0.929  1.000  0.268  1.0
  Pt  Pt7  1  0.429  0.000  0.232  1.0
  Pt  Pt8  1  0.071  0.000  0.732  1.0
  Pt  Pt9  1  0.571  1.000  0.768  1.0
  Pt  Pt10  1  0.000  0.000  0.000  1.0
  Pt  Pt11  1  0.500  0.000  0.500  1.0
  Pt  Pt12  1  0.311  0.501  0.755  1.0
  Pt  Pt13  1  0.811  0.499  0.745  1.0
  S  S14  1  0.159  0.154  0.112  1.0
  S  S15  1  0.659  0.846  0.388  1.0
  S  S16  1  0.841  0.846  0.888  1.0
  S  S17  1  0.341  0.154  0.612  1.0
  S  S18  1  0.065  0.258  0.807  1.0
  S  S19  1  0.565  0.742  0.693  1.0
  S  S20  1  0.942  0.256  0.336  1.0
  S  S21  1  0.442  0.744  0.164  1.0
  S  S22  1  0.058  0.744  0.664  1.0
  S  S23  1  0.558  0.256  0.836  1.0
  S  S24  1  0.435  0.258  0.307  1.0
  S  S25  1  0.935  0.742  0.193  1.0
[/CIF]
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