The material structure described by Pb6In10S21 crystallizes in the triclinic P-1 space group. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(7), two equivalent S(11), and three equivalent S(5) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second In site, In(2) is bonded to one S(2), one S(6), two equivalent S(10), and two equivalent S(9) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra are not tilted. In the third In site, In(3) is bonded to one S(11), one S(4), two equivalent S(3), and two equivalent S(5) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the fourth In site, In(4) is bonded to one S(10), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fifth In site, In(5) is bonded to one S(3), two equivalent S(4), and three equivalent S(8) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one S(9) and two equivalent S(1) atoms. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to one S(9), two equivalent S(2), two equivalent S(4), and two equivalent S(7) atoms. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one S(9), two equivalent S(1), and two equivalent S(7) atoms. There are eleven inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Pb(1) and two equivalent Pb(3) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one In(2), two equivalent In(4), and two equivalent Pb(2) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one In(5) and two equivalent In(3) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one In(3), two equivalent In(5), and two equivalent Pb(2) atoms. In the fifth S site, S(5) is bonded to two equivalent In(3) and three equivalent In(1) atoms to form edge-sharing SIn5 square pyramids. In the sixth S site, S(6) is bonded in a distorted trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one In(1), two equivalent Pb(2), and two equivalent Pb(3) atoms. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one In(4) and three equivalent In(5) atoms. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to two equivalent In(2), one Pb(1), one Pb(2), and one Pb(3) atom. In the tenth S site, S(10) is bonded to two equivalent In(4) and four equivalent In(2) atoms to form edge-sharing SIn6 octahedra. In the eleventh S site, S(11) is bonded in a 3-coordinate geometry to one In(3) and two equivalent In(1) atoms. is represented by the CIF file [CIF]
data_In10(Pb2S7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.896
_cell_length_b   14.145
_cell_length_c   15.973
_cell_angle_alpha   95.285
_cell_angle_beta   89.995
_cell_angle_gamma   97.889
_symmetry_Int_Tables_number   1
_cell_volume   868.231
_cell_formula_units_Z   1
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
  In  In0  1  0.689  0.376  0.484  1.0
  In  In1  1  0.518  0.026  0.129  1.0
  In  In2  1  0.211  0.429  0.692  1.0
  In  In3  1  0.789  0.571  0.308  1.0
  In  In4  1  0.904  0.801  0.019  1.0
  In  In5  1  0.731  0.471  0.894  1.0
  In  In6  1  0.311  0.624  0.516  1.0
  In  In7  1  0.269  0.529  0.106  1.0
  In  In8  1  0.096  0.199  0.981  1.0
  In  In9  1  0.482  0.974  0.871  1.0
  Pb  Pb10  1  0.065  0.147  0.706  1.0
  Pb  Pb11  1  0.142  0.274  0.241  1.0
  Pb  Pb12  1  0.935  0.853  0.294  1.0
  Pb  Pb13  1  0.858  0.726  0.759  1.0
  Pb  Pb14  1  0.045  0.099  0.431  1.0
  Pb  Pb15  1  0.955  0.901  0.569  1.0
  S  S16  1  0.470  0.931  0.407  1.0
  S  S17  1  0.605  0.203  0.096  1.0
  S  S18  1  0.530  0.069  0.593  1.0
  S  S19  1  0.330  0.654  0.238  1.0
  S  S20  1  0.277  0.563  0.812  1.0
  S  S21  1  0.230  0.473  0.401  1.0
  S  S22  1  0.723  0.437  0.188  1.0
  S  S23  1  0.583  0.159  0.874  1.0
  S  S24  1  0.620  0.237  0.367  1.0
  S  S25  1  0.806  0.608  0.025  1.0
  S  S26  1  0.030  0.052  0.236  1.0
  S  S27  1  0.670  0.346  0.762  1.0
  S  S28  1  0.194  0.392  0.975  1.0
  S  S29  1  0.395  0.797  0.904  1.0
  S  S30  1  0.000  0.000  0.000  1.0
  S  S31  1  0.847  0.700  0.435  1.0
  S  S32  1  0.380  0.763  0.633  1.0
  S  S33  1  0.970  0.948  0.764  1.0
  S  S34  1  0.417  0.841  0.126  1.0
  S  S35  1  0.153  0.300  0.565  1.0
  S  S36  1  0.770  0.527  0.599  1.0
[/CIF]
.
The material structure described by Pb6In10S21 crystallizes in the triclinic P-1 space group. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(7), two equivalent S(11), and three equivalent S(5) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second In site, In(2) is bonded to one S(2), one S(6), two equivalent S(10), and two equivalent S(9) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra are not tilted. In the third In site, In(3) is bonded to one S(11), one S(4), two equivalent S(3), and two equivalent S(5) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the fourth In site, In(4) is bonded to one S(10), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fifth In site, In(5) is bonded to one S(3), two equivalent S(4), and three equivalent S(8) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one S(9) and two equivalent S(1) atoms. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to one S(9), two equivalent S(2), two equivalent S(4), and two equivalent S(7) atoms. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one S(9), two equivalent S(1), and two equivalent S(7) atoms. There are eleven inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Pb(1) and two equivalent Pb(3) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one In(2), two equivalent In(4), and two equivalent Pb(2) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one In(5) and two equivalent In(3) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one In(3), two equivalent In(5), and two equivalent Pb(2) atoms. In the fifth S site, S(5) is bonded to two equivalent In(3) and three equivalent In(1) atoms to form edge-sharing SIn5 square pyramids. In the sixth S site, S(6) is bonded in a distorted trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one In(1), two equivalent Pb(2), and two equivalent Pb(3) atoms. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one In(4) and three equivalent In(5) atoms. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to two equivalent In(2), one Pb(1), one Pb(2), and one Pb(3) atom. In the tenth S site, S(10) is bonded to two equivalent In(4) and four equivalent In(2) atoms to form edge-sharing SIn6 octahedra. In the eleventh S site, S(11) is bonded in a 3-coordinate geometry to one In(3) and two equivalent In(1) atoms. is represented by the CIF file [CIF]
data_In10(Pb2S7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.896
_cell_length_b   14.145
_cell_length_c   15.973
_cell_angle_alpha   95.285
_cell_angle_beta   89.995
_cell_angle_gamma   97.889
_symmetry_Int_Tables_number   1
_cell_volume   868.231
_cell_formula_units_Z   1
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
  In  In0  1  0.689  0.376  0.484  1.0
  In  In1  1  0.518  0.026  0.129  1.0
  In  In2  1  0.211  0.429  0.692  1.0
  In  In3  1  0.789  0.571  0.308  1.0
  In  In4  1  0.904  0.801  0.019  1.0
  In  In5  1  0.731  0.471  0.894  1.0
  In  In6  1  0.311  0.624  0.516  1.0
  In  In7  1  0.269  0.529  0.106  1.0
  In  In8  1  0.096  0.199  0.981  1.0
  In  In9  1  0.482  0.974  0.871  1.0
  Pb  Pb10  1  0.065  0.147  0.706  1.0
  Pb  Pb11  1  0.142  0.274  0.241  1.0
  Pb  Pb12  1  0.935  0.853  0.294  1.0
  Pb  Pb13  1  0.858  0.726  0.759  1.0
  Pb  Pb14  1  0.045  0.099  0.431  1.0
  Pb  Pb15  1  0.955  0.901  0.569  1.0
  S  S16  1  0.470  0.931  0.407  1.0
  S  S17  1  0.605  0.203  0.096  1.0
  S  S18  1  0.530  0.069  0.593  1.0
  S  S19  1  0.330  0.654  0.238  1.0
  S  S20  1  0.277  0.563  0.812  1.0
  S  S21  1  0.230  0.473  0.401  1.0
  S  S22  1  0.723  0.437  0.188  1.0
  S  S23  1  0.583  0.159  0.874  1.0
  S  S24  1  0.620  0.237  0.367  1.0
  S  S25  1  0.806  0.608  0.025  1.0
  S  S26  1  0.030  0.052  0.236  1.0
  S  S27  1  0.670  0.346  0.762  1.0
  S  S28  1  0.194  0.392  0.975  1.0
  S  S29  1  0.395  0.797  0.904  1.0
  S  S30  1  0.000  0.000  0.000  1.0
  S  S31  1  0.847  0.700  0.435  1.0
  S  S32  1  0.380  0.763  0.633  1.0
  S  S33  1  0.970  0.948  0.764  1.0
  S  S34  1  0.417  0.841  0.126  1.0
  S  S35  1  0.153  0.300  0.565  1.0
  S  S36  1  0.770  0.527  0.599  1.0
[/CIF]
.