The material described by Nb2Tl4S11 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), one S(5), and one S(9) atom to form distorted face-sharing NbS7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded to one S(10), one S(11), one S(2), one S(6), one S(7), one S(8), and one S(9) atom to form distorted face-sharing NbS7 pentagonal bipyramids. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one S(11), one S(8), and two equivalent S(7) atoms. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(2), and two equivalent S(1) atoms. In the fourth Tl site, Tl(4) is bonded in a 2-coordinate geometry to one S(10) and one S(7) atom. There are eleven inequivalent S sites. In the first S site, S(11) is bonded in a 4-coordinate geometry to one Nb(2), one Tl(2), one Tl(3), and one S(6) atom. In the second S site, S(1) is bonded in a 1-coordinate geometry to one Nb(1), two equivalent Tl(1), and two equivalent Tl(3) atoms. In the third S site, S(2) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Tl(3), and one S(5) atom. In the fourth S site, S(3) is bonded in a 3-coordinate geometry to one Nb(1), one Tl(1), and one S(4) atom. In the fifth S site, S(4) is bonded in a 2-coordinate geometry to one Nb(1) and one S(3) atom. In the sixth S site, S(5) is bonded in a 2-coordinate geometry to one Nb(1) and one S(2) atom. In the seventh S site, S(6) is bonded in a 2-coordinate geometry to one Nb(2) and one S(11) atom. In the eighth S site, S(7) is bonded in a 4-coordinate geometry to one Nb(2), one Tl(4), and two equivalent Tl(2) atoms. In the ninth S site, S(8) is bonded in a 2-coordinate geometry to one Nb(2), one Tl(2), and one S(9) atom. In the tenth S site, S(9) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one S(8) atom. In the eleventh S site, S(10) is bonded in a distorted see-saw-like geometry to one Nb(1), one Nb(2), one Tl(3), and one Tl(4) atom. is represented by the CIF card [CIF]
data_Nb2Tl4S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.966
_cell_length_b   9.025
_cell_length_c   13.340
_cell_angle_alpha   107.787
_cell_angle_beta   89.208
_cell_angle_gamma   94.515
_symmetry_Int_Tables_number   1
_cell_volume   910.301
_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
  Nb  Nb0  1  0.122  0.636  0.306  1.0
  Nb  Nb1  1  0.878  0.364  0.694  1.0
  Nb  Nb2  1  0.334  0.891  0.190  1.0
  Nb  Nb3  1  0.666  0.109  0.810  1.0
  Tl  Tl4  1  0.243  0.580  0.585  1.0
  Tl  Tl5  1  0.757  0.420  0.415  1.0
  Tl  Tl6  1  0.503  0.726  0.885  1.0
  Tl  Tl7  1  0.497  0.274  0.115  1.0
  Tl  Tl8  1  0.216  0.032  0.573  1.0
  Tl  Tl9  1  0.784  0.968  0.427  1.0
  Tl  Tl10  1  0.059  0.240  0.976  1.0
  Tl  Tl11  1  0.941  0.760  0.024  1.0
  S  S12  1  0.008  0.292  0.533  1.0
  S  S13  1  0.992  0.708  0.467  1.0
  S  S14  1  0.609  0.195  0.628  1.0
  S  S15  1  0.391  0.805  0.372  1.0
  S  S16  1  0.044  0.353  0.245  1.0
  S  S17  1  0.956  0.647  0.755  1.0
  S  S18  1  0.108  0.515  0.813  1.0
  S  S19  1  0.892  0.485  0.187  1.0
  S  S20  1  0.396  0.570  0.352  1.0
  S  S21  1  0.604  0.430  0.648  1.0
  S  S22  1  0.364  0.139  0.333  1.0
  S  S23  1  0.636  0.861  0.667  1.0
  S  S24  1  0.730  0.042  0.958  1.0
  S  S25  1  0.270  0.958  0.042  1.0
  S  S26  1  0.524  0.684  0.118  1.0
  S  S27  1  0.476  0.316  0.882  1.0
  S  S28  1  0.725  0.398  0.889  1.0
  S  S29  1  0.275  0.602  0.111  1.0
  S  S30  1  0.961  0.134  0.747  1.0
  S  S31  1  0.039  0.866  0.253  1.0
  S  S32  1  0.586  0.074  0.255  1.0
  S  S33  1  0.414  0.926  0.745  1.0
[/CIF]
.
The material described by Nb2Tl4S11 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), one S(5), and one S(9) atom to form distorted face-sharing NbS7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded to one S(10), one S(11), one S(2), one S(6), one S(7), one S(8), and one S(9) atom to form distorted face-sharing NbS7 pentagonal bipyramids. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one S(11), one S(8), and two equivalent S(7) atoms. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(2), and two equivalent S(1) atoms. In the fourth Tl site, Tl(4) is bonded in a 2-coordinate geometry to one S(10) and one S(7) atom. There are eleven inequivalent S sites. In the first S site, S(11) is bonded in a 4-coordinate geometry to one Nb(2), one Tl(2), one Tl(3), and one S(6) atom. In the second S site, S(1) is bonded in a 1-coordinate geometry to one Nb(1), two equivalent Tl(1), and two equivalent Tl(3) atoms. In the third S site, S(2) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Tl(3), and one S(5) atom. In the fourth S site, S(3) is bonded in a 3-coordinate geometry to one Nb(1), one Tl(1), and one S(4) atom. In the fifth S site, S(4) is bonded in a 2-coordinate geometry to one Nb(1) and one S(3) atom. In the sixth S site, S(5) is bonded in a 2-coordinate geometry to one Nb(1) and one S(2) atom. In the seventh S site, S(6) is bonded in a 2-coordinate geometry to one Nb(2) and one S(11) atom. In the eighth S site, S(7) is bonded in a 4-coordinate geometry to one Nb(2), one Tl(4), and two equivalent Tl(2) atoms. In the ninth S site, S(8) is bonded in a 2-coordinate geometry to one Nb(2), one Tl(2), and one S(9) atom. In the tenth S site, S(9) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one S(8) atom. In the eleventh S site, S(10) is bonded in a distorted see-saw-like geometry to one Nb(1), one Nb(2), one Tl(3), and one Tl(4) atom. is represented by the CIF card [CIF]
data_Nb2Tl4S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.966
_cell_length_b   9.025
_cell_length_c   13.340
_cell_angle_alpha   107.787
_cell_angle_beta   89.208
_cell_angle_gamma   94.515
_symmetry_Int_Tables_number   1
_cell_volume   910.301
_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
  Nb  Nb0  1  0.122  0.636  0.306  1.0
  Nb  Nb1  1  0.878  0.364  0.694  1.0
  Nb  Nb2  1  0.334  0.891  0.190  1.0
  Nb  Nb3  1  0.666  0.109  0.810  1.0
  Tl  Tl4  1  0.243  0.580  0.585  1.0
  Tl  Tl5  1  0.757  0.420  0.415  1.0
  Tl  Tl6  1  0.503  0.726  0.885  1.0
  Tl  Tl7  1  0.497  0.274  0.115  1.0
  Tl  Tl8  1  0.216  0.032  0.573  1.0
  Tl  Tl9  1  0.784  0.968  0.427  1.0
  Tl  Tl10  1  0.059  0.240  0.976  1.0
  Tl  Tl11  1  0.941  0.760  0.024  1.0
  S  S12  1  0.008  0.292  0.533  1.0
  S  S13  1  0.992  0.708  0.467  1.0
  S  S14  1  0.609  0.195  0.628  1.0
  S  S15  1  0.391  0.805  0.372  1.0
  S  S16  1  0.044  0.353  0.245  1.0
  S  S17  1  0.956  0.647  0.755  1.0
  S  S18  1  0.108  0.515  0.813  1.0
  S  S19  1  0.892  0.485  0.187  1.0
  S  S20  1  0.396  0.570  0.352  1.0
  S  S21  1  0.604  0.430  0.648  1.0
  S  S22  1  0.364  0.139  0.333  1.0
  S  S23  1  0.636  0.861  0.667  1.0
  S  S24  1  0.730  0.042  0.958  1.0
  S  S25  1  0.270  0.958  0.042  1.0
  S  S26  1  0.524  0.684  0.118  1.0
  S  S27  1  0.476  0.316  0.882  1.0
  S  S28  1  0.725  0.398  0.889  1.0
  S  S29  1  0.275  0.602  0.111  1.0
  S  S30  1  0.961  0.134  0.747  1.0
  S  S31  1  0.039  0.866  0.253  1.0
  S  S32  1  0.586  0.074  0.255  1.0
  S  S33  1  0.414  0.926  0.745  1.0
[/CIF]
.