The material structure described by Cs4Tc6S13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to one Cs(2), one S(3), two equivalent S(1), two equivalent S(4), two equivalent S(5), two equivalent S(6), and two equivalent S(7) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Cs(1), one S(1), one S(2), one S(3), one S(4), one S(6), and one S(7) atom. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to one S(1), one S(2), one S(4), one S(5), and one S(7) atom to form edge-sharing TcS5 square pyramids. In the second Tc site, Tc(2) is bonded to one S(1), one S(2), one S(3), one S(4), and one S(5) atom to form a mixture of corner and edge-sharing TcS5 square pyramids. In the third Tc site, Tc(3) is bonded to one S(1), one S(2), one S(4), one S(5), and one S(6) atom to form distorted edge-sharing TcS5 square pyramids. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Cs(2), two equivalent Cs(1), one Tc(1), one Tc(2), and one Tc(3) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Cs(2), one Tc(1), one Tc(2), and one Tc(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Tc(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cs(2), two equivalent Cs(1), one Tc(1), one Tc(2), and one Tc(3) atom. In the fifth S site, S(5) is bonded to two equivalent Cs(1), one Tc(1), one Tc(2), and one Tc(3) atom to form distorted edge-sharing SCs2Tc3 square pyramids. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Cs(2), two equivalent Cs(1), one Tc(3), and one S(6) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one Tc(1), and one S(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4Tc6S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.995
_cell_length_b   9.995
_cell_length_c   13.743
_cell_angle_alpha   84.693
_cell_angle_beta   84.693
_cell_angle_gamma   119.364
_symmetry_Int_Tables_number   1
_cell_volume   1176.185
_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
  Cs  Cs0  1  0.340  0.092  0.085  1.0
  Cs  Cs1  1  0.092  0.340  0.585  1.0
  Cs  Cs2  1  0.908  0.660  0.415  1.0
  Cs  Cs3  1  0.276  0.316  0.283  1.0
  Cs  Cs4  1  0.684  0.724  0.217  1.0
  Cs  Cs5  1  0.660  0.908  0.915  1.0
  Cs  Cs6  1  0.316  0.276  0.783  1.0
  Cs  Cs7  1  0.724  0.684  0.717  1.0
  Tc  Tc8  1  0.313  0.995  0.522  1.0
  Tc  Tc9  1  0.995  0.313  0.022  1.0
  Tc  Tc10  1  0.152  0.564  0.891  1.0
  Tc  Tc11  1  0.149  0.581  0.078  1.0
  Tc  Tc12  1  0.848  0.436  0.109  1.0
  Tc  Tc13  1  0.851  0.419  0.922  1.0
  Tc  Tc14  1  0.687  0.005  0.478  1.0
  Tc  Tc15  1  0.436  0.848  0.609  1.0
  Tc  Tc16  1  0.005  0.687  0.978  1.0
  Tc  Tc17  1  0.581  0.149  0.578  1.0
  Tc  Tc18  1  0.419  0.851  0.422  1.0
  Tc  Tc19  1  0.564  0.152  0.391  1.0
  S  S20  1  0.274  0.461  0.994  1.0
  S  S21  1  0.009  0.656  0.808  1.0
  S  S22  1  0.358  0.642  0.750  1.0
  S  S23  1  0.726  0.539  0.006  1.0
  S  S24  1  0.007  0.690  0.152  1.0
  S  S25  1  0.642  0.358  0.250  1.0
  S  S26  1  0.656  0.009  0.308  1.0
  S  S27  1  0.804  0.281  0.451  1.0
  S  S28  1  0.196  0.719  0.549  1.0
  S  S29  1  0.280  0.642  0.326  1.0
  S  S30  1  0.974  0.046  0.061  1.0
  S  S31  1  0.539  0.726  0.506  1.0
  S  S32  1  0.991  0.344  0.192  1.0
  S  S33  1  0.026  0.954  0.939  1.0
  S  S34  1  0.993  0.310  0.848  1.0
  S  S35  1  0.642  0.280  0.826  1.0
  S  S36  1  0.690  0.007  0.652  1.0
  S  S37  1  0.954  0.026  0.439  1.0
  S  S38  1  0.344  0.991  0.692  1.0
  S  S39  1  0.719  0.196  0.049  1.0
  S  S40  1  0.461  0.274  0.494  1.0
  S  S41  1  0.046  0.974  0.561  1.0
  S  S42  1  0.281  0.804  0.951  1.0
  S  S43  1  0.720  0.358  0.674  1.0
  S  S44  1  0.310  0.993  0.348  1.0
  S  S45  1  0.358  0.720  0.174  1.0
[/CIF]
.
The material structure described by Cs4Tc6S13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to one Cs(2), one S(3), two equivalent S(1), two equivalent S(4), two equivalent S(5), two equivalent S(6), and two equivalent S(7) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Cs(1), one S(1), one S(2), one S(3), one S(4), one S(6), and one S(7) atom. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to one S(1), one S(2), one S(4), one S(5), and one S(7) atom to form edge-sharing TcS5 square pyramids. In the second Tc site, Tc(2) is bonded to one S(1), one S(2), one S(3), one S(4), and one S(5) atom to form a mixture of corner and edge-sharing TcS5 square pyramids. In the third Tc site, Tc(3) is bonded to one S(1), one S(2), one S(4), one S(5), and one S(6) atom to form distorted edge-sharing TcS5 square pyramids. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Cs(2), two equivalent Cs(1), one Tc(1), one Tc(2), and one Tc(3) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Cs(2), one Tc(1), one Tc(2), and one Tc(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Tc(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cs(2), two equivalent Cs(1), one Tc(1), one Tc(2), and one Tc(3) atom. In the fifth S site, S(5) is bonded to two equivalent Cs(1), one Tc(1), one Tc(2), and one Tc(3) atom to form distorted edge-sharing SCs2Tc3 square pyramids. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Cs(2), two equivalent Cs(1), one Tc(3), and one S(6) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one Tc(1), and one S(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4Tc6S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.995
_cell_length_b   9.995
_cell_length_c   13.743
_cell_angle_alpha   84.693
_cell_angle_beta   84.693
_cell_angle_gamma   119.364
_symmetry_Int_Tables_number   1
_cell_volume   1176.185
_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
  Cs  Cs0  1  0.340  0.092  0.085  1.0
  Cs  Cs1  1  0.092  0.340  0.585  1.0
  Cs  Cs2  1  0.908  0.660  0.415  1.0
  Cs  Cs3  1  0.276  0.316  0.283  1.0
  Cs  Cs4  1  0.684  0.724  0.217  1.0
  Cs  Cs5  1  0.660  0.908  0.915  1.0
  Cs  Cs6  1  0.316  0.276  0.783  1.0
  Cs  Cs7  1  0.724  0.684  0.717  1.0
  Tc  Tc8  1  0.313  0.995  0.522  1.0
  Tc  Tc9  1  0.995  0.313  0.022  1.0
  Tc  Tc10  1  0.152  0.564  0.891  1.0
  Tc  Tc11  1  0.149  0.581  0.078  1.0
  Tc  Tc12  1  0.848  0.436  0.109  1.0
  Tc  Tc13  1  0.851  0.419  0.922  1.0
  Tc  Tc14  1  0.687  0.005  0.478  1.0
  Tc  Tc15  1  0.436  0.848  0.609  1.0
  Tc  Tc16  1  0.005  0.687  0.978  1.0
  Tc  Tc17  1  0.581  0.149  0.578  1.0
  Tc  Tc18  1  0.419  0.851  0.422  1.0
  Tc  Tc19  1  0.564  0.152  0.391  1.0
  S  S20  1  0.274  0.461  0.994  1.0
  S  S21  1  0.009  0.656  0.808  1.0
  S  S22  1  0.358  0.642  0.750  1.0
  S  S23  1  0.726  0.539  0.006  1.0
  S  S24  1  0.007  0.690  0.152  1.0
  S  S25  1  0.642  0.358  0.250  1.0
  S  S26  1  0.656  0.009  0.308  1.0
  S  S27  1  0.804  0.281  0.451  1.0
  S  S28  1  0.196  0.719  0.549  1.0
  S  S29  1  0.280  0.642  0.326  1.0
  S  S30  1  0.974  0.046  0.061  1.0
  S  S31  1  0.539  0.726  0.506  1.0
  S  S32  1  0.991  0.344  0.192  1.0
  S  S33  1  0.026  0.954  0.939  1.0
  S  S34  1  0.993  0.310  0.848  1.0
  S  S35  1  0.642  0.280  0.826  1.0
  S  S36  1  0.690  0.007  0.652  1.0
  S  S37  1  0.954  0.026  0.439  1.0
  S  S38  1  0.344  0.991  0.692  1.0
  S  S39  1  0.719  0.196  0.049  1.0
  S  S40  1  0.461  0.274  0.494  1.0
  S  S41  1  0.046  0.974  0.561  1.0
  S  S42  1  0.281  0.804  0.951  1.0
  S  S43  1  0.720  0.358  0.674  1.0
  S  S44  1  0.310  0.993  0.348  1.0
  S  S45  1  0.358  0.720  0.174  1.0
[/CIF]
.