The structure described by Mo6Tl(SeS)4 crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(2), one Se(3), one S(1), and one S(4) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(5)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(3), one Se(4), one S(1), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(5)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the third Mo site, Mo(3) is bonded to one Se(2), one Se(4), one S(1), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(5)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the fourth Mo site, Mo(4) is bonded to one Se(3), one Se(4), one S(2), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(5)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the fifth Mo site, Mo(5) is bonded to one Se(1), one Se(2), one Se(4), one S(2), and one S(4) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the sixth Mo site, Mo(6) is bonded to one Se(1), one Se(2), one Se(3), one S(2), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. Tl(1) is bonded in a 5-coordinate geometry to one Se(2), one Se(3), one Se(4), one S(1), and one S(2) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(5), and one Mo(6) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), one Mo(6), and one Tl(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), one Mo(6), and one Tl(1) atom. In the fourth Se site, Se(4) is bonded in a distorted trigonal bipyramidal geometry to one Mo(2), one Mo(3), one Mo(4), one Mo(5), and one Tl(1) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Tl(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(4), one Mo(5), one Mo(6), and one Tl(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), and one Mo(6) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(3), one Mo(4), and one Mo(5) atom. is represented by the CIF card [CIF]
data_TlMo6(SeS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.799
_cell_length_b   6.829
_cell_length_c   6.848
_cell_angle_alpha   91.381
_cell_angle_beta   90.338
_cell_angle_gamma   90.052
_symmetry_Int_Tables_number   1
_cell_volume   317.856
_cell_formula_units_Z   1
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  0.992  0.003  0.001  1.0
  Mo  Mo1  1  0.443  0.765  0.414  1.0
  Mo  Mo2  1  0.588  0.438  0.245  1.0
  Mo  Mo3  1  0.764  0.586  0.562  1.0
  Mo  Mo4  1  0.563  0.231  0.585  1.0
  Mo  Mo5  1  0.419  0.560  0.757  1.0
  Mo  Mo6  1  0.232  0.413  0.444  1.0
  Se  Se7  1  0.256  0.602  0.120  1.0
  Se  Se8  1  0.121  0.747  0.609  1.0
  Se  Se9  1  0.388  0.116  0.257  1.0
  Se  Se10  1  0.747  0.391  0.881  1.0
  S  S11  1  0.754  0.752  0.256  1.0
  S  S12  1  0.254  0.244  0.746  1.0
  S  S13  1  0.874  0.276  0.403  1.0
  S  S14  1  0.605  0.875  0.721  1.0
[/CIF]
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The structure described by Mo6Tl(SeS)4 crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(2), one Se(3), one S(1), and one S(4) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(5)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(3), one Se(4), one S(1), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(5)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the third Mo site, Mo(3) is bonded to one Se(2), one Se(4), one S(1), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(5)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the fourth Mo site, Mo(4) is bonded to one Se(3), one Se(4), one S(2), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(5)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the fifth Mo site, Mo(5) is bonded to one Se(1), one Se(2), one Se(4), one S(2), and one S(4) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the sixth Mo site, Mo(6) is bonded to one Se(1), one Se(2), one Se(3), one S(2), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. Tl(1) is bonded in a 5-coordinate geometry to one Se(2), one Se(3), one Se(4), one S(1), and one S(2) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(5), and one Mo(6) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), one Mo(6), and one Tl(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), one Mo(6), and one Tl(1) atom. In the fourth Se site, Se(4) is bonded in a distorted trigonal bipyramidal geometry to one Mo(2), one Mo(3), one Mo(4), one Mo(5), and one Tl(1) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Tl(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(4), one Mo(5), one Mo(6), and one Tl(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), and one Mo(6) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(3), one Mo(4), and one Mo(5) atom. is represented by the CIF card [CIF]
data_TlMo6(SeS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.799
_cell_length_b   6.829
_cell_length_c   6.848
_cell_angle_alpha   91.381
_cell_angle_beta   90.338
_cell_angle_gamma   90.052
_symmetry_Int_Tables_number   1
_cell_volume   317.856
_cell_formula_units_Z   1
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  0.992  0.003  0.001  1.0
  Mo  Mo1  1  0.443  0.765  0.414  1.0
  Mo  Mo2  1  0.588  0.438  0.245  1.0
  Mo  Mo3  1  0.764  0.586  0.562  1.0
  Mo  Mo4  1  0.563  0.231  0.585  1.0
  Mo  Mo5  1  0.419  0.560  0.757  1.0
  Mo  Mo6  1  0.232  0.413  0.444  1.0
  Se  Se7  1  0.256  0.602  0.120  1.0
  Se  Se8  1  0.121  0.747  0.609  1.0
  Se  Se9  1  0.388  0.116  0.257  1.0
  Se  Se10  1  0.747  0.391  0.881  1.0
  S  S11  1  0.754  0.752  0.256  1.0
  S  S12  1  0.254  0.244  0.746  1.0
  S  S13  1  0.874  0.276  0.403  1.0
  S  S14  1  0.605  0.875  0.721  1.0
[/CIF]
.