The compound described by Tl2(ReS2)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one S(1), one S(2), one S(3), one S(4), and one S(5) atom to form edge-sharing ReS5 square pyramids. In the second Re site, Re(2) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form a mixture of edge and corner-sharing ReS5 square pyramids. In the third Re site, Re(3) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form a mixture of edge and corner-sharing ReS5 square pyramids. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a bent 120 degrees geometry to two equivalent S(6) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(3), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Re(1), one Tl(2), one Tl(3), and one S(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Re(1), one Re(2), one Re(3), and one Tl(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Re(1), one Re(2), one Re(3), and one Tl(3) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Re(2), one Re(3), one Tl(1), and one Tl(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2(ReS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.755
_cell_length_b   9.755
_cell_length_c   11.998
_cell_angle_alpha   89.939
_cell_angle_beta   89.939
_cell_angle_gamma   61.013
_symmetry_Int_Tables_number   1
_cell_volume   998.688
_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  0.586  0.414  0.250  1.0
  Tl  Tl1  1  0.414  0.586  0.750  1.0
  Tl  Tl2  1  0.207  0.793  0.250  1.0
  Tl  Tl3  1  0.793  0.207  0.750  1.0
  Tl  Tl4  1  0.354  0.876  0.513  1.0
  Tl  Tl5  1  0.124  0.646  0.987  1.0
  Tl  Tl6  1  0.646  0.124  0.487  1.0
  Tl  Tl7  1  0.876  0.354  0.013  1.0
  Re  Re8  1  0.692  0.992  0.025  1.0
  Re  Re9  1  0.008  0.308  0.475  1.0
  Re  Re10  1  0.308  0.008  0.975  1.0
  Re  Re11  1  0.992  0.692  0.525  1.0
  Re  Re12  1  0.526  0.884  0.131  1.0
  Re  Re13  1  0.116  0.474  0.369  1.0
  Re  Re14  1  0.474  0.116  0.869  1.0
  Re  Re15  1  0.884  0.526  0.631  1.0
  Re  Re16  1  0.399  0.187  0.082  1.0
  Re  Re17  1  0.813  0.601  0.418  1.0
  Re  Re18  1  0.601  0.813  0.918  1.0
  Re  Re19  1  0.187  0.399  0.582  1.0
  S  S20  1  0.991  0.942  0.573  1.0
  S  S21  1  0.058  0.009  0.927  1.0
  S  S22  1  0.009  0.058  0.427  1.0
  S  S23  1  0.942  0.991  0.073  1.0
  S  S24  1  0.746  0.926  0.831  1.0
  S  S25  1  0.074  0.254  0.669  1.0
  S  S26  1  0.254  0.074  0.169  1.0
  S  S27  1  0.926  0.746  0.331  1.0
  S  S28  1  0.284  0.209  0.431  1.0
  S  S29  1  0.791  0.716  0.069  1.0
  S  S30  1  0.716  0.791  0.569  1.0
  S  S31  1  0.209  0.284  0.931  1.0
  S  S32  1  0.393  0.944  0.783  1.0
  S  S33  1  0.056  0.607  0.717  1.0
  S  S34  1  0.607  0.056  0.217  1.0
  S  S35  1  0.944  0.393  0.283  1.0
  S  S36  1  0.438  0.730  0.021  1.0
  S  S37  1  0.270  0.562  0.479  1.0
  S  S38  1  0.562  0.270  0.979  1.0
  S  S39  1  0.730  0.438  0.521  1.0
  S  S40  1  0.561  0.731  0.307  1.0
  S  S41  1  0.269  0.439  0.193  1.0
  S  S42  1  0.439  0.269  0.693  1.0
  S  S43  1  0.731  0.561  0.807  1.0
[/CIF]
.
The compound described by Tl2(ReS2)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one S(1), one S(2), one S(3), one S(4), and one S(5) atom to form edge-sharing ReS5 square pyramids. In the second Re site, Re(2) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form a mixture of edge and corner-sharing ReS5 square pyramids. In the third Re site, Re(3) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form a mixture of edge and corner-sharing ReS5 square pyramids. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a bent 120 degrees geometry to two equivalent S(6) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(3), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Re(1), one Tl(2), one Tl(3), and one S(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Re(1), one Re(2), one Re(3), and one Tl(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Re(1), one Re(2), one Re(3), and one Tl(3) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Re(2), one Re(3), one Tl(1), and one Tl(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2(ReS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.755
_cell_length_b   9.755
_cell_length_c   11.998
_cell_angle_alpha   89.939
_cell_angle_beta   89.939
_cell_angle_gamma   61.013
_symmetry_Int_Tables_number   1
_cell_volume   998.688
_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  0.586  0.414  0.250  1.0
  Tl  Tl1  1  0.414  0.586  0.750  1.0
  Tl  Tl2  1  0.207  0.793  0.250  1.0
  Tl  Tl3  1  0.793  0.207  0.750  1.0
  Tl  Tl4  1  0.354  0.876  0.513  1.0
  Tl  Tl5  1  0.124  0.646  0.987  1.0
  Tl  Tl6  1  0.646  0.124  0.487  1.0
  Tl  Tl7  1  0.876  0.354  0.013  1.0
  Re  Re8  1  0.692  0.992  0.025  1.0
  Re  Re9  1  0.008  0.308  0.475  1.0
  Re  Re10  1  0.308  0.008  0.975  1.0
  Re  Re11  1  0.992  0.692  0.525  1.0
  Re  Re12  1  0.526  0.884  0.131  1.0
  Re  Re13  1  0.116  0.474  0.369  1.0
  Re  Re14  1  0.474  0.116  0.869  1.0
  Re  Re15  1  0.884  0.526  0.631  1.0
  Re  Re16  1  0.399  0.187  0.082  1.0
  Re  Re17  1  0.813  0.601  0.418  1.0
  Re  Re18  1  0.601  0.813  0.918  1.0
  Re  Re19  1  0.187  0.399  0.582  1.0
  S  S20  1  0.991  0.942  0.573  1.0
  S  S21  1  0.058  0.009  0.927  1.0
  S  S22  1  0.009  0.058  0.427  1.0
  S  S23  1  0.942  0.991  0.073  1.0
  S  S24  1  0.746  0.926  0.831  1.0
  S  S25  1  0.074  0.254  0.669  1.0
  S  S26  1  0.254  0.074  0.169  1.0
  S  S27  1  0.926  0.746  0.331  1.0
  S  S28  1  0.284  0.209  0.431  1.0
  S  S29  1  0.791  0.716  0.069  1.0
  S  S30  1  0.716  0.791  0.569  1.0
  S  S31  1  0.209  0.284  0.931  1.0
  S  S32  1  0.393  0.944  0.783  1.0
  S  S33  1  0.056  0.607  0.717  1.0
  S  S34  1  0.607  0.056  0.217  1.0
  S  S35  1  0.944  0.393  0.283  1.0
  S  S36  1  0.438  0.730  0.021  1.0
  S  S37  1  0.270  0.562  0.479  1.0
  S  S38  1  0.562  0.270  0.979  1.0
  S  S39  1  0.730  0.438  0.521  1.0
  S  S40  1  0.561  0.731  0.307  1.0
  S  S41  1  0.269  0.439  0.193  1.0
  S  S42  1  0.439  0.269  0.693  1.0
  S  S43  1  0.731  0.561  0.807  1.0
[/CIF]
.