The material described by Tl4SnS4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), 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(2), one S(3), and one S(4) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(4) atoms. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. Sn(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 S sites. In the first S site, S(4) is bonded to one Tl(1), one Tl(2), two equivalent Tl(3), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing STl4Sn trigonal bipyramids. In the second S site, S(1) is bonded to one Tl(1), one Tl(3), two equivalent Tl(4), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing STl4Sn trigonal bipyramids. In the third S site, S(2) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Tl(4), and one Sn(1) atom. In the fourth S site, S(3) is bonded in a distorted T-shaped geometry to one Tl(1), one Tl(2), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Tl4SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.334
_cell_length_b   8.412
_cell_length_c   15.679
_cell_angle_alpha   75.649
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1064.922
_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
  Tl  Tl0  1  0.209  0.101  0.361  1.0
  Tl  Tl1  1  0.709  0.899  0.139  1.0
  Tl  Tl2  1  0.791  0.899  0.639  1.0
  Tl  Tl3  1  0.291  0.101  0.861  1.0
  Tl  Tl4  1  0.825  0.892  0.388  1.0
  Tl  Tl5  1  0.325  0.108  0.112  1.0
  Tl  Tl6  1  0.175  0.108  0.612  1.0
  Tl  Tl7  1  0.675  0.892  0.888  1.0
  Tl  Tl8  1  0.399  0.692  0.373  1.0
  Tl  Tl9  1  0.899  0.308  0.127  1.0
  Tl  Tl10  1  0.601  0.308  0.627  1.0
  Tl  Tl11  1  0.101  0.692  0.873  1.0
  Tl  Tl12  1  0.013  0.526  0.372  1.0
  Tl  Tl13  1  0.513  0.474  0.128  1.0
  Tl  Tl14  1  0.987  0.474  0.628  1.0
  Tl  Tl15  1  0.487  0.526  0.872  1.0
  Sn  Sn16  1  0.883  0.289  0.878  1.0
  Sn  Sn17  1  0.383  0.711  0.622  1.0
  Sn  Sn18  1  0.117  0.711  0.122  1.0
  Sn  Sn19  1  0.617  0.289  0.378  1.0
  S  S20  1  0.180  0.443  0.215  1.0
  S  S21  1  0.680  0.557  0.285  1.0
  S  S22  1  0.820  0.557  0.785  1.0
  S  S23  1  0.320  0.443  0.715  1.0
  S  S24  1  0.649  0.195  0.965  1.0
  S  S25  1  0.149  0.805  0.535  1.0
  S  S26  1  0.351  0.805  0.035  1.0
  S  S27  1  0.851  0.195  0.465  1.0
  S  S28  1  0.556  0.098  0.291  1.0
  S  S29  1  0.056  0.902  0.209  1.0
  S  S30  1  0.444  0.902  0.709  1.0
  S  S31  1  0.944  0.098  0.791  1.0
  S  S32  1  0.615  0.683  0.535  1.0
  S  S33  1  0.115  0.317  0.965  1.0
  S  S34  1  0.385  0.317  0.465  1.0
  S  S35  1  0.885  0.683  0.035  1.0
[/CIF]
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The material described by Tl4SnS4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), 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(2), one S(3), and one S(4) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(4) atoms. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. Sn(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 S sites. In the first S site, S(4) is bonded to one Tl(1), one Tl(2), two equivalent Tl(3), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing STl4Sn trigonal bipyramids. In the second S site, S(1) is bonded to one Tl(1), one Tl(3), two equivalent Tl(4), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing STl4Sn trigonal bipyramids. In the third S site, S(2) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Tl(4), and one Sn(1) atom. In the fourth S site, S(3) is bonded in a distorted T-shaped geometry to one Tl(1), one Tl(2), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Tl4SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.334
_cell_length_b   8.412
_cell_length_c   15.679
_cell_angle_alpha   75.649
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1064.922
_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
  Tl  Tl0  1  0.209  0.101  0.361  1.0
  Tl  Tl1  1  0.709  0.899  0.139  1.0
  Tl  Tl2  1  0.791  0.899  0.639  1.0
  Tl  Tl3  1  0.291  0.101  0.861  1.0
  Tl  Tl4  1  0.825  0.892  0.388  1.0
  Tl  Tl5  1  0.325  0.108  0.112  1.0
  Tl  Tl6  1  0.175  0.108  0.612  1.0
  Tl  Tl7  1  0.675  0.892  0.888  1.0
  Tl  Tl8  1  0.399  0.692  0.373  1.0
  Tl  Tl9  1  0.899  0.308  0.127  1.0
  Tl  Tl10  1  0.601  0.308  0.627  1.0
  Tl  Tl11  1  0.101  0.692  0.873  1.0
  Tl  Tl12  1  0.013  0.526  0.372  1.0
  Tl  Tl13  1  0.513  0.474  0.128  1.0
  Tl  Tl14  1  0.987  0.474  0.628  1.0
  Tl  Tl15  1  0.487  0.526  0.872  1.0
  Sn  Sn16  1  0.883  0.289  0.878  1.0
  Sn  Sn17  1  0.383  0.711  0.622  1.0
  Sn  Sn18  1  0.117  0.711  0.122  1.0
  Sn  Sn19  1  0.617  0.289  0.378  1.0
  S  S20  1  0.180  0.443  0.215  1.0
  S  S21  1  0.680  0.557  0.285  1.0
  S  S22  1  0.820  0.557  0.785  1.0
  S  S23  1  0.320  0.443  0.715  1.0
  S  S24  1  0.649  0.195  0.965  1.0
  S  S25  1  0.149  0.805  0.535  1.0
  S  S26  1  0.351  0.805  0.035  1.0
  S  S27  1  0.851  0.195  0.465  1.0
  S  S28  1  0.556  0.098  0.291  1.0
  S  S29  1  0.056  0.902  0.209  1.0
  S  S30  1  0.444  0.902  0.709  1.0
  S  S31  1  0.944  0.098  0.791  1.0
  S  S32  1  0.615  0.683  0.535  1.0
  S  S33  1  0.115  0.317  0.965  1.0
  S  S34  1  0.385  0.317  0.465  1.0
  S  S35  1  0.885  0.683  0.035  1.0
[/CIF]
.