The compound described by Mo9Tl2S11 crystallizes in the trigonal R-3 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), and three equivalent S(4) atoms to form distorted MoS5 square pyramids that share corners with three equivalent Mo(2)S5 square pyramids,  a cornercorner with one Tl(2)S4 trigonal pyramid,  an edgeedge with one Mo(2)S5 square pyramid, and edges with four equivalent Mo(1)S5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(3), one S(4), one S(5), and two equivalent S(2) atoms to form distorted MoS5 square pyramids that share corners with three equivalent Mo(1)S5 square pyramids, corners with three equivalent Tl(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid, and edges with two equivalent Mo(2)S5 square pyramids. In the third Mo site, Mo(3) is bonded in a distorted see-saw-like geometry to one S(2) and three equivalent S(3) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one S(1) atom. In the second Tl site, Tl(2) is bonded to one S(5) and three equivalent S(2) atoms to form distorted TlS4 trigonal pyramids that share corners with three equivalent Mo(1)S5 square pyramids and corners with nine equivalent Mo(2)S5 square pyramids. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Tl(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Tl(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2) and three equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(2) and three equivalent Mo(1) atoms. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2Mo9S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.052
_cell_length_b   13.052
_cell_length_c   13.052
_cell_angle_alpha   42.253
_cell_angle_beta   42.253
_cell_angle_gamma   42.253
_symmetry_Int_Tables_number   1
_cell_volume   909.716
_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  0.332  0.332  0.332  1.0
  Tl  Tl1  1  0.770  0.770  0.770  1.0
  Tl  Tl2  1  0.230  0.230  0.230  1.0
  Tl  Tl3  1  0.668  0.668  0.668  1.0
  Mo  Mo4  1  0.547  0.694  0.358  1.0
  Mo  Mo5  1  0.253  0.924  0.111  1.0
  Mo  Mo6  1  0.870  0.202  0.020  1.0
  Mo  Mo7  1  0.889  0.747  0.076  1.0
  Mo  Mo8  1  0.642  0.453  0.306  1.0
  Mo  Mo9  1  0.130  0.798  0.980  1.0
  Mo  Mo10  1  0.202  0.020  0.870  1.0
  Mo  Mo11  1  0.020  0.870  0.202  1.0
  Mo  Mo12  1  0.076  0.889  0.747  1.0
  Mo  Mo13  1  0.798  0.980  0.130  1.0
  Mo  Mo14  1  0.924  0.111  0.253  1.0
  Mo  Mo15  1  0.980  0.130  0.798  1.0
  Mo  Mo16  1  0.358  0.547  0.694  1.0
  Mo  Mo17  1  0.694  0.358  0.547  1.0
  Mo  Mo18  1  0.306  0.642  0.453  1.0
  Mo  Mo19  1  0.747  0.076  0.889  1.0
  Mo  Mo20  1  0.111  0.253  0.924  1.0
  Mo  Mo21  1  0.453  0.306  0.642  1.0
  S  S22  1  0.584  0.584  0.584  1.0
  S  S23  1  0.403  0.063  0.801  1.0
  S  S24  1  0.937  0.199  0.597  1.0
  S  S25  1  0.949  0.673  0.282  1.0
  S  S26  1  0.840  0.497  0.242  1.0
  S  S27  1  0.801  0.403  0.063  1.0
  S  S28  1  0.327  0.718  0.051  1.0
  S  S29  1  0.416  0.416  0.416  1.0
  S  S30  1  0.853  0.853  0.853  1.0
  S  S31  1  0.242  0.840  0.497  1.0
  S  S32  1  0.063  0.801  0.403  1.0
  S  S33  1  0.282  0.949  0.673  1.0
  S  S34  1  0.597  0.937  0.199  1.0
  S  S35  1  0.147  0.147  0.147  1.0
  S  S36  1  0.758  0.160  0.503  1.0
  S  S37  1  0.160  0.503  0.758  1.0
  S  S38  1  0.497  0.242  0.840  1.0
  S  S39  1  0.673  0.282  0.949  1.0
  S  S40  1  0.051  0.327  0.718  1.0
  S  S41  1  0.718  0.051  0.327  1.0
  S  S42  1  0.199  0.597  0.937  1.0
  S  S43  1  0.503  0.758  0.160  1.0
[/CIF]
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The compound described by Mo9Tl2S11 crystallizes in the trigonal R-3 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), and three equivalent S(4) atoms to form distorted MoS5 square pyramids that share corners with three equivalent Mo(2)S5 square pyramids,  a cornercorner with one Tl(2)S4 trigonal pyramid,  an edgeedge with one Mo(2)S5 square pyramid, and edges with four equivalent Mo(1)S5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(3), one S(4), one S(5), and two equivalent S(2) atoms to form distorted MoS5 square pyramids that share corners with three equivalent Mo(1)S5 square pyramids, corners with three equivalent Tl(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid, and edges with two equivalent Mo(2)S5 square pyramids. In the third Mo site, Mo(3) is bonded in a distorted see-saw-like geometry to one S(2) and three equivalent S(3) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one S(1) atom. In the second Tl site, Tl(2) is bonded to one S(5) and three equivalent S(2) atoms to form distorted TlS4 trigonal pyramids that share corners with three equivalent Mo(1)S5 square pyramids and corners with nine equivalent Mo(2)S5 square pyramids. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Tl(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Tl(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2) and three equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(2) and three equivalent Mo(1) atoms. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2Mo9S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.052
_cell_length_b   13.052
_cell_length_c   13.052
_cell_angle_alpha   42.253
_cell_angle_beta   42.253
_cell_angle_gamma   42.253
_symmetry_Int_Tables_number   1
_cell_volume   909.716
_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  0.332  0.332  0.332  1.0
  Tl  Tl1  1  0.770  0.770  0.770  1.0
  Tl  Tl2  1  0.230  0.230  0.230  1.0
  Tl  Tl3  1  0.668  0.668  0.668  1.0
  Mo  Mo4  1  0.547  0.694  0.358  1.0
  Mo  Mo5  1  0.253  0.924  0.111  1.0
  Mo  Mo6  1  0.870  0.202  0.020  1.0
  Mo  Mo7  1  0.889  0.747  0.076  1.0
  Mo  Mo8  1  0.642  0.453  0.306  1.0
  Mo  Mo9  1  0.130  0.798  0.980  1.0
  Mo  Mo10  1  0.202  0.020  0.870  1.0
  Mo  Mo11  1  0.020  0.870  0.202  1.0
  Mo  Mo12  1  0.076  0.889  0.747  1.0
  Mo  Mo13  1  0.798  0.980  0.130  1.0
  Mo  Mo14  1  0.924  0.111  0.253  1.0
  Mo  Mo15  1  0.980  0.130  0.798  1.0
  Mo  Mo16  1  0.358  0.547  0.694  1.0
  Mo  Mo17  1  0.694  0.358  0.547  1.0
  Mo  Mo18  1  0.306  0.642  0.453  1.0
  Mo  Mo19  1  0.747  0.076  0.889  1.0
  Mo  Mo20  1  0.111  0.253  0.924  1.0
  Mo  Mo21  1  0.453  0.306  0.642  1.0
  S  S22  1  0.584  0.584  0.584  1.0
  S  S23  1  0.403  0.063  0.801  1.0
  S  S24  1  0.937  0.199  0.597  1.0
  S  S25  1  0.949  0.673  0.282  1.0
  S  S26  1  0.840  0.497  0.242  1.0
  S  S27  1  0.801  0.403  0.063  1.0
  S  S28  1  0.327  0.718  0.051  1.0
  S  S29  1  0.416  0.416  0.416  1.0
  S  S30  1  0.853  0.853  0.853  1.0
  S  S31  1  0.242  0.840  0.497  1.0
  S  S32  1  0.063  0.801  0.403  1.0
  S  S33  1  0.282  0.949  0.673  1.0
  S  S34  1  0.597  0.937  0.199  1.0
  S  S35  1  0.147  0.147  0.147  1.0
  S  S36  1  0.758  0.160  0.503  1.0
  S  S37  1  0.160  0.503  0.758  1.0
  S  S38  1  0.497  0.242  0.840  1.0
  S  S39  1  0.673  0.282  0.949  1.0
  S  S40  1  0.051  0.327  0.718  1.0
  S  S41  1  0.718  0.051  0.327  1.0
  S  S42  1  0.199  0.597  0.937  1.0
  S  S43  1  0.503  0.758  0.160  1.0
[/CIF]
.