The material structure described by Pb6In10S21 crystallizes in the monoclinic C2/m 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(4) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second In site, In(2) is bonded to one S(10), one S(11), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third In site, In(3) is bonded to one S(3), two equivalent S(10), and three equivalent S(9) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the fourth In site, In(4) is bonded to one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra are not tilted. In the fifth In site, In(5) is bonded to one S(1), one S(9), two equivalent S(5), 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°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(8) atoms. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(7), and two equivalent S(8) atoms. In the third Pb site, Pb(3) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(10), two equivalent S(6), and two equivalent S(7) atoms. There are eleven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent In(5) and four equivalent In(4) atoms to form edge-sharing SIn6 octahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent In(4), one Pb(1), one Pb(2), and one Pb(3) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one In(3) and two equivalent In(2) atoms. In the fourth S site, S(4) is bonded to two equivalent In(2) and three equivalent In(1) atoms to form edge-sharing SIn5 square pyramids. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one In(4) and two equivalent In(5) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one In(4), two equivalent In(5), and two equivalent Pb(3) 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 4-coordinate geometry to two equivalent Pb(1) and two equivalent Pb(2) atoms. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one In(5) and three equivalent In(3) atoms. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one In(2), two equivalent In(3), and two equivalent Pb(3) atoms. In the eleventh S site, S(11) is bonded in a 3-coordinate geometry to one In(2) and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_In10(Pb2S7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.136
_cell_length_b   14.136
_cell_length_c   15.940
_cell_angle_alpha   84.835
_cell_angle_beta   84.835
_cell_angle_gamma   15.916
_symmetry_Int_Tables_number   1
_cell_volume   869.798
_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  0.688  0.688  0.515  1.0
  In  In1  1  0.312  0.312  0.485  1.0
  In  In2  1  0.785  0.785  0.692  1.0
  In  In3  1  0.215  0.215  0.308  1.0
  In  In4  1  0.265  0.265  0.892  1.0
  In  In5  1  0.735  0.735  0.108  1.0
  In  In6  1  0.513  0.513  0.871  1.0
  In  In7  1  0.487  0.487  0.129  1.0
  In  In8  1  0.900  0.900  0.981  1.0
  In  In9  1  0.100  0.100  0.019  1.0
  Pb  Pb10  1  0.926  0.926  0.706  1.0
  Pb  Pb11  1  0.074  0.074  0.294  1.0
  Pb  Pb12  1  0.050  0.050  0.568  1.0
  Pb  Pb13  1  0.950  0.950  0.432  1.0
  Pb  Pb14  1  0.137  0.137  0.759  1.0
  Pb  Pb15  1  0.863  0.863  0.241  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.026  0.026  0.764  1.0
  S  S18  1  0.974  0.974  0.236  1.0
  S  S19  1  0.328  0.328  0.761  1.0
  S  S20  1  0.672  0.672  0.239  1.0
  S  S21  1  0.236  0.236  0.598  1.0
  S  S22  1  0.764  0.764  0.402  1.0
  S  S23  1  0.421  0.421  0.873  1.0
  S  S24  1  0.579  0.579  0.127  1.0
  S  S25  1  0.602  0.602  0.904  1.0
  S  S26  1  0.398  0.398  0.096  1.0
  S  S27  1  0.618  0.618  0.633  1.0
  S  S28  1  0.382  0.382  0.367  1.0
  S  S29  1  0.465  0.465  0.593  1.0
  S  S30  1  0.535  0.535  0.407  1.0
  S  S31  1  0.804  0.804  0.976  1.0
  S  S32  1  0.196  0.196  0.024  1.0
  S  S33  1  0.719  0.719  0.812  1.0
  S  S34  1  0.281  0.281  0.188  1.0
  S  S35  1  0.849  0.849  0.565  1.0
  S  S36  1  0.151  0.151  0.435  1.0
[/CIF]
.
The material structure described by Pb6In10S21 crystallizes in the monoclinic C2/m 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(4) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second In site, In(2) is bonded to one S(10), one S(11), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third In site, In(3) is bonded to one S(3), two equivalent S(10), and three equivalent S(9) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the fourth In site, In(4) is bonded to one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra are not tilted. In the fifth In site, In(5) is bonded to one S(1), one S(9), two equivalent S(5), 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°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(8) atoms. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(7), and two equivalent S(8) atoms. In the third Pb site, Pb(3) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(10), two equivalent S(6), and two equivalent S(7) atoms. There are eleven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent In(5) and four equivalent In(4) atoms to form edge-sharing SIn6 octahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent In(4), one Pb(1), one Pb(2), and one Pb(3) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one In(3) and two equivalent In(2) atoms. In the fourth S site, S(4) is bonded to two equivalent In(2) and three equivalent In(1) atoms to form edge-sharing SIn5 square pyramids. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one In(4) and two equivalent In(5) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one In(4), two equivalent In(5), and two equivalent Pb(3) 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 4-coordinate geometry to two equivalent Pb(1) and two equivalent Pb(2) atoms. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one In(5) and three equivalent In(3) atoms. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one In(2), two equivalent In(3), and two equivalent Pb(3) atoms. In the eleventh S site, S(11) is bonded in a 3-coordinate geometry to one In(2) and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_In10(Pb2S7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.136
_cell_length_b   14.136
_cell_length_c   15.940
_cell_angle_alpha   84.835
_cell_angle_beta   84.835
_cell_angle_gamma   15.916
_symmetry_Int_Tables_number   1
_cell_volume   869.798
_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  0.688  0.688  0.515  1.0
  In  In1  1  0.312  0.312  0.485  1.0
  In  In2  1  0.785  0.785  0.692  1.0
  In  In3  1  0.215  0.215  0.308  1.0
  In  In4  1  0.265  0.265  0.892  1.0
  In  In5  1  0.735  0.735  0.108  1.0
  In  In6  1  0.513  0.513  0.871  1.0
  In  In7  1  0.487  0.487  0.129  1.0
  In  In8  1  0.900  0.900  0.981  1.0
  In  In9  1  0.100  0.100  0.019  1.0
  Pb  Pb10  1  0.926  0.926  0.706  1.0
  Pb  Pb11  1  0.074  0.074  0.294  1.0
  Pb  Pb12  1  0.050  0.050  0.568  1.0
  Pb  Pb13  1  0.950  0.950  0.432  1.0
  Pb  Pb14  1  0.137  0.137  0.759  1.0
  Pb  Pb15  1  0.863  0.863  0.241  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.026  0.026  0.764  1.0
  S  S18  1  0.974  0.974  0.236  1.0
  S  S19  1  0.328  0.328  0.761  1.0
  S  S20  1  0.672  0.672  0.239  1.0
  S  S21  1  0.236  0.236  0.598  1.0
  S  S22  1  0.764  0.764  0.402  1.0
  S  S23  1  0.421  0.421  0.873  1.0
  S  S24  1  0.579  0.579  0.127  1.0
  S  S25  1  0.602  0.602  0.904  1.0
  S  S26  1  0.398  0.398  0.096  1.0
  S  S27  1  0.618  0.618  0.633  1.0
  S  S28  1  0.382  0.382  0.367  1.0
  S  S29  1  0.465  0.465  0.593  1.0
  S  S30  1  0.535  0.535  0.407  1.0
  S  S31  1  0.804  0.804  0.976  1.0
  S  S32  1  0.196  0.196  0.024  1.0
  S  S33  1  0.719  0.719  0.812  1.0
  S  S34  1  0.281  0.281  0.188  1.0
  S  S35  1  0.849  0.849  0.565  1.0
  S  S36  1  0.151  0.151  0.435  1.0
[/CIF]
.