The material structure described by Nb11S12 crystallizes in the trigonal R3c space group. There are nine inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(2) atoms. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to three Nb(4,4,4) and three S(4,4) atoms. In the third Nb site, Nb(3) is bonded in a 9-coordinate geometry to three equivalent S(2) and six equivalent S(3) atoms. In the fourth Nb site, Nb(4) is bonded to three equivalent Nb(2); three equivalent Nb(5); and six Nb(4,4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. In the fifth Nb site, Nb(4) is bonded to three equivalent Nb(2), three equivalent Nb(5), and six equivalent Nb(4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. In the sixth Nb site, Nb(5) is bonded in a 3-coordinate geometry to three Nb(4,4) and three equivalent S(1) atoms. In the seventh Nb site, Nb(4) is bonded to three equivalent Nb(2), three equivalent Nb(5), and six equivalent Nb(4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. In the eighth Nb site, Nb(4) is bonded to three equivalent Nb(2); three equivalent Nb(5); and six Nb(4,4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. In the ninth Nb site, Nb(4) is bonded to three equivalent Nb(2); three equivalent Nb(5); and six Nb(4,4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a 10-coordinate geometry to three equivalent Nb(5), one S(2), and six equivalent S(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to one Nb(3), two equivalent Nb(1), one S(1), and four equivalent S(2) atoms. In the third S site, S(3) is bonded in a 8-coordinate geometry to one Nb(1), two equivalent Nb(3), one S(4), and four equivalent S(3) atoms. In the fourth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2); one S(3); and six S(4,4) atoms. In the fifth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2); one S(3); and six S(4,4) atoms. In the sixth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2), one S(3), and six equivalent S(4) atoms. In the seventh S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2), one S(3), and six equivalent S(4) atoms. In the eighth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2), one S(3), and six equivalent S(4) atoms. In the ninth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2); one S(3); and six S(4,4) atoms. is represented by the CIF card [CIF]
data_Nb11S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.084
_cell_length_b   4.090
_cell_length_c   31.433
_cell_angle_alpha   86.270
_cell_angle_beta   85.692
_cell_angle_gamma   30.000
_symmetry_Int_Tables_number   1
_cell_volume   454.030
_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  0.923  0.000  0.230  1.0
  Nb  Nb1  1  0.026  0.332  0.925  1.0
  Nb  Nb2  1  0.244  0.000  0.269  1.0
  Nb  Nb3  1  0.000  0.666  0.001  1.0
  Nb  Nb4  1  0.857  0.668  0.425  1.0
  Nb  Nb5  1  0.474  0.666  0.576  1.0
  Nb  Nb6  1  0.166  0.334  0.501  1.0
  Nb  Nb7  1  0.310  0.331  0.076  1.0
  Nb  Nb8  1  0.744  0.000  0.769  1.0
  Nb  Nb9  1  0.423  0.000  0.730  1.0
  Nb  Nb10  1  0.333  0.667  0.001  1.0
  Nb  Nb11  1  0.693  0.333  0.925  1.0
  Nb  Nb12  1  0.140  0.669  0.576  1.0
  Nb  Nb13  1  0.500  0.333  0.501  1.0
  Nb  Nb14  1  0.526  0.667  0.425  1.0
  Nb  Nb15  1  0.666  0.667  0.001  1.0
  Nb  Nb16  1  0.357  0.335  0.925  1.0
  Nb  Nb17  1  0.974  0.336  0.076  1.0
  Nb  Nb18  1  0.833  0.333  0.501  1.0
  Nb  Nb19  1  0.193  0.665  0.425  1.0
  Nb  Nb20  1  0.810  0.664  0.576  1.0
  Nb  Nb21  1  0.640  0.334  0.076  1.0
  S  S22  1  0.954  0.677  0.139  1.0
  S  S23  1  0.431  0.516  0.701  1.0
  S  S24  1  0.222  0.021  0.798  1.0
  S  S25  1  0.212  0.327  0.361  1.0
  S  S26  1  0.389  0.650  0.861  1.0
  S  S27  1  0.237  0.506  0.298  1.0
  S  S28  1  0.421  0.025  0.201  1.0
  S  S29  1  0.039  0.673  0.861  1.0
  S  S30  1  0.276  0.678  0.139  1.0
  S  S31  1  0.243  0.494  0.798  1.0
  S  S32  1  0.947  0.975  0.701  1.0
  S  S33  1  0.631  0.645  0.139  1.0
  S  S34  1  0.454  0.322  0.639  1.0
  S  S35  1  0.889  0.323  0.361  1.0
  S  S36  1  0.722  0.515  0.298  1.0
  S  S37  1  0.776  0.355  0.639  1.0
  S  S38  1  0.931  0.491  0.201  1.0
  S  S39  1  0.737  0.485  0.798  1.0
  S  S40  1  0.712  0.677  0.861  1.0
  S  S41  1  0.447  0.484  0.201  1.0
  S  S42  1  0.921  0.509  0.701  1.0
  S  S43  1  0.743  0.979  0.298  1.0
  S  S44  1  0.539  0.350  0.361  1.0
  S  S45  1  0.131  0.323  0.639  1.0
[/CIF]
.
The material structure described by Nb11S12 crystallizes in the trigonal R3c space group. There are nine inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(2) atoms. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to three Nb(4,4,4) and three S(4,4) atoms. In the third Nb site, Nb(3) is bonded in a 9-coordinate geometry to three equivalent S(2) and six equivalent S(3) atoms. In the fourth Nb site, Nb(4) is bonded to three equivalent Nb(2); three equivalent Nb(5); and six Nb(4,4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. In the fifth Nb site, Nb(4) is bonded to three equivalent Nb(2), three equivalent Nb(5), and six equivalent Nb(4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. In the sixth Nb site, Nb(5) is bonded in a 3-coordinate geometry to three Nb(4,4) and three equivalent S(1) atoms. In the seventh Nb site, Nb(4) is bonded to three equivalent Nb(2), three equivalent Nb(5), and six equivalent Nb(4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. In the eighth Nb site, Nb(4) is bonded to three equivalent Nb(2); three equivalent Nb(5); and six Nb(4,4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. In the ninth Nb site, Nb(4) is bonded to three equivalent Nb(2); three equivalent Nb(5); and six Nb(4,4) atoms to form a mixture of face, corner, and edge-sharing NbNb12 cuboctahedra. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a 10-coordinate geometry to three equivalent Nb(5), one S(2), and six equivalent S(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to one Nb(3), two equivalent Nb(1), one S(1), and four equivalent S(2) atoms. In the third S site, S(3) is bonded in a 8-coordinate geometry to one Nb(1), two equivalent Nb(3), one S(4), and four equivalent S(3) atoms. In the fourth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2); one S(3); and six S(4,4) atoms. In the fifth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2); one S(3); and six S(4,4) atoms. In the sixth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2), one S(3), and six equivalent S(4) atoms. In the seventh S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2), one S(3), and six equivalent S(4) atoms. In the eighth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2), one S(3), and six equivalent S(4) atoms. In the ninth S site, S(4) is bonded in a 10-coordinate geometry to three equivalent Nb(2); one S(3); and six S(4,4) atoms. is represented by the CIF card [CIF]
data_Nb11S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.084
_cell_length_b   4.090
_cell_length_c   31.433
_cell_angle_alpha   86.270
_cell_angle_beta   85.692
_cell_angle_gamma   30.000
_symmetry_Int_Tables_number   1
_cell_volume   454.030
_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  0.923  0.000  0.230  1.0
  Nb  Nb1  1  0.026  0.332  0.925  1.0
  Nb  Nb2  1  0.244  0.000  0.269  1.0
  Nb  Nb3  1  0.000  0.666  0.001  1.0
  Nb  Nb4  1  0.857  0.668  0.425  1.0
  Nb  Nb5  1  0.474  0.666  0.576  1.0
  Nb  Nb6  1  0.166  0.334  0.501  1.0
  Nb  Nb7  1  0.310  0.331  0.076  1.0
  Nb  Nb8  1  0.744  0.000  0.769  1.0
  Nb  Nb9  1  0.423  0.000  0.730  1.0
  Nb  Nb10  1  0.333  0.667  0.001  1.0
  Nb  Nb11  1  0.693  0.333  0.925  1.0
  Nb  Nb12  1  0.140  0.669  0.576  1.0
  Nb  Nb13  1  0.500  0.333  0.501  1.0
  Nb  Nb14  1  0.526  0.667  0.425  1.0
  Nb  Nb15  1  0.666  0.667  0.001  1.0
  Nb  Nb16  1  0.357  0.335  0.925  1.0
  Nb  Nb17  1  0.974  0.336  0.076  1.0
  Nb  Nb18  1  0.833  0.333  0.501  1.0
  Nb  Nb19  1  0.193  0.665  0.425  1.0
  Nb  Nb20  1  0.810  0.664  0.576  1.0
  Nb  Nb21  1  0.640  0.334  0.076  1.0
  S  S22  1  0.954  0.677  0.139  1.0
  S  S23  1  0.431  0.516  0.701  1.0
  S  S24  1  0.222  0.021  0.798  1.0
  S  S25  1  0.212  0.327  0.361  1.0
  S  S26  1  0.389  0.650  0.861  1.0
  S  S27  1  0.237  0.506  0.298  1.0
  S  S28  1  0.421  0.025  0.201  1.0
  S  S29  1  0.039  0.673  0.861  1.0
  S  S30  1  0.276  0.678  0.139  1.0
  S  S31  1  0.243  0.494  0.798  1.0
  S  S32  1  0.947  0.975  0.701  1.0
  S  S33  1  0.631  0.645  0.139  1.0
  S  S34  1  0.454  0.322  0.639  1.0
  S  S35  1  0.889  0.323  0.361  1.0
  S  S36  1  0.722  0.515  0.298  1.0
  S  S37  1  0.776  0.355  0.639  1.0
  S  S38  1  0.931  0.491  0.201  1.0
  S  S39  1  0.737  0.485  0.798  1.0
  S  S40  1  0.712  0.677  0.861  1.0
  S  S41  1  0.447  0.484  0.201  1.0
  S  S42  1  0.921  0.509  0.701  1.0
  S  S43  1  0.743  0.979  0.298  1.0
  S  S44  1  0.539  0.350  0.361  1.0
  S  S45  1  0.131  0.323  0.639  1.0
[/CIF]
.