The material structure described by Yb3InS6 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Yb site, Yb(3) is bonded to one S(3), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form YbS6 octahedra that share  a cornercorner with one In(2)S6 octahedra, edges with two equivalent Yb(3)S6 octahedra, and edges with two equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2) and four equivalent S(6) atoms to form InS6 octahedra that share edges with two equivalent In(1)S6 octahedra and edges with four equivalent Yb(3)S6 octahedra. In the second In site, In(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form InS6 octahedra that share corners with two equivalent Yb(3)S6 octahedra and edges with two equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are six inequivalent S sites. In the first S site, S(5) is bonded to one Yb(2), two equivalent Yb(1), and two equivalent Yb(3) atoms to form distorted SYb5 trigonal bipyramids that share  a cornercorner with one S(6)Yb3In2 trigonal bipyramid, corners with four equivalent S(2)Yb4In trigonal bipyramids, edges with two equivalent S(1)Yb3In2 square pyramids,  an edgeedge with one S(2)Yb4In trigonal bipyramid, edges with two equivalent S(6)Yb3In2 trigonal bipyramids, and edges with two equivalent S(5)Yb5 trigonal bipyramids. In the second S site, S(6) is bonded to one Yb(1), one Yb(2), one Yb(3), and two equivalent In(1) atoms to form distorted SYb3In2 trigonal bipyramids that share corners with three equivalent S(1)Yb3In2 square pyramids,  a cornercorner with one S(5)Yb5 trigonal bipyramid, corners with four equivalent S(6)Yb3In2 trigonal bipyramids,  an edgeedge with one S(6)Yb3In2 trigonal bipyramid, edges with two equivalent S(5)Yb5 trigonal bipyramids, and edges with four equivalent S(2)Yb4In trigonal bipyramids. In the third S site, S(1) is bonded to one Yb(1), two equivalent Yb(2), and two equivalent In(2) atoms to form distorted SYb3In2 square pyramids that share corners with two equivalent S(1)Yb3In2 square pyramids, corners with two equivalent S(2)Yb4In trigonal bipyramids, corners with three equivalent S(6)Yb3In2 trigonal bipyramids, edges with three equivalent S(1)Yb3In2 square pyramids,  an edgeedge with one S(2)Yb4In trigonal bipyramid, and edges with two equivalent S(5)Yb5 trigonal bipyramids. In the fourth S site, S(2) is bonded to two equivalent Yb(2), two equivalent Yb(3), and one In(1) atom to form SYb4In trigonal bipyramids that share corners with two equivalent S(1)Yb3In2 square pyramids,  a cornercorner with one S(2)Yb4In trigonal bipyramid, corners with four equivalent S(5)Yb5 trigonal bipyramids,  an edgeedge with one S(1)Yb3In2 square pyramid,  an edgeedge with one S(5)Yb5 trigonal bipyramid, edges with two equivalent S(2)Yb4In trigonal bipyramids, and edges with four equivalent S(6)Yb3In2 trigonal bipyramids. In the fifth S site, S(3) is bonded in a 5-coordinate geometry to one Yb(3), two equivalent Yb(1), one In(2), and one S(4) atom. In the sixth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), and one S(3) atom. is represented by the CIF file [CIF]
data_Yb3InS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.878
_cell_length_b   14.381
_cell_length_c   16.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   900.025
_cell_formula_units_Z   4
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
  Yb  Yb0  1  0.253  0.994  0.782  1.0
  Yb  Yb1  1  0.253  0.006  0.218  1.0
  Yb  Yb2  1  0.747  0.506  0.282  1.0
  Yb  Yb3  1  0.747  0.494  0.718  1.0
  Yb  Yb4  1  0.235  0.234  0.621  1.0
  Yb  Yb5  1  0.235  0.766  0.379  1.0
  Yb  Yb6  1  0.765  0.266  0.121  1.0
  Yb  Yb7  1  0.765  0.734  0.879  1.0
  Yb  Yb8  1  0.755  0.324  0.872  1.0
  Yb  Yb9  1  0.755  0.676  0.128  1.0
  Yb  Yb10  1  0.245  0.176  0.372  1.0
  Yb  Yb11  1  0.245  0.824  0.628  1.0
  In  In12  1  0.754  0.000  0.500  1.0
  In  In13  1  0.246  0.500  0.000  1.0
  In  In14  1  0.283  0.500  0.500  1.0
  In  In15  1  0.717  0.000  0.000  1.0
  S  S16  1  0.780  0.400  0.563  1.0
  S  S17  1  0.780  0.600  0.437  1.0
  S  S18  1  0.220  0.100  0.063  1.0
  S  S19  1  0.220  0.900  0.937  1.0
  S  S20  1  0.262  0.315  0.001  1.0
  S  S21  1  0.262  0.685  0.999  1.0
  S  S22  1  0.738  0.185  0.501  1.0
  S  S23  1  0.738  0.815  0.499  1.0
  S  S24  1  0.823  0.132  0.862  1.0
  S  S25  1  0.823  0.868  0.138  1.0
  S  S26  1  0.177  0.368  0.362  1.0
  S  S27  1  0.177  0.632  0.638  1.0
  S  S28  1  0.745  0.132  0.735  1.0
  S  S29  1  0.745  0.868  0.265  1.0
  S  S30  1  0.255  0.368  0.235  1.0
  S  S31  1  0.255  0.632  0.765  1.0
  S  S32  1  0.251  0.361  0.753  1.0
  S  S33  1  0.251  0.639  0.247  1.0
  S  S34  1  0.749  0.139  0.253  1.0
  S  S35  1  0.749  0.861  0.747  1.0
  S  S36  1  0.250  0.019  0.608  1.0
  S  S37  1  0.250  0.981  0.392  1.0
  S  S38  1  0.750  0.481  0.108  1.0
  S  S39  1  0.750  0.519  0.892  1.0
[/CIF]
.
The material structure described by Yb3InS6 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Yb site, Yb(3) is bonded to one S(3), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form YbS6 octahedra that share  a cornercorner with one In(2)S6 octahedra, edges with two equivalent Yb(3)S6 octahedra, and edges with two equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2) and four equivalent S(6) atoms to form InS6 octahedra that share edges with two equivalent In(1)S6 octahedra and edges with four equivalent Yb(3)S6 octahedra. In the second In site, In(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form InS6 octahedra that share corners with two equivalent Yb(3)S6 octahedra and edges with two equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are six inequivalent S sites. In the first S site, S(5) is bonded to one Yb(2), two equivalent Yb(1), and two equivalent Yb(3) atoms to form distorted SYb5 trigonal bipyramids that share  a cornercorner with one S(6)Yb3In2 trigonal bipyramid, corners with four equivalent S(2)Yb4In trigonal bipyramids, edges with two equivalent S(1)Yb3In2 square pyramids,  an edgeedge with one S(2)Yb4In trigonal bipyramid, edges with two equivalent S(6)Yb3In2 trigonal bipyramids, and edges with two equivalent S(5)Yb5 trigonal bipyramids. In the second S site, S(6) is bonded to one Yb(1), one Yb(2), one Yb(3), and two equivalent In(1) atoms to form distorted SYb3In2 trigonal bipyramids that share corners with three equivalent S(1)Yb3In2 square pyramids,  a cornercorner with one S(5)Yb5 trigonal bipyramid, corners with four equivalent S(6)Yb3In2 trigonal bipyramids,  an edgeedge with one S(6)Yb3In2 trigonal bipyramid, edges with two equivalent S(5)Yb5 trigonal bipyramids, and edges with four equivalent S(2)Yb4In trigonal bipyramids. In the third S site, S(1) is bonded to one Yb(1), two equivalent Yb(2), and two equivalent In(2) atoms to form distorted SYb3In2 square pyramids that share corners with two equivalent S(1)Yb3In2 square pyramids, corners with two equivalent S(2)Yb4In trigonal bipyramids, corners with three equivalent S(6)Yb3In2 trigonal bipyramids, edges with three equivalent S(1)Yb3In2 square pyramids,  an edgeedge with one S(2)Yb4In trigonal bipyramid, and edges with two equivalent S(5)Yb5 trigonal bipyramids. In the fourth S site, S(2) is bonded to two equivalent Yb(2), two equivalent Yb(3), and one In(1) atom to form SYb4In trigonal bipyramids that share corners with two equivalent S(1)Yb3In2 square pyramids,  a cornercorner with one S(2)Yb4In trigonal bipyramid, corners with four equivalent S(5)Yb5 trigonal bipyramids,  an edgeedge with one S(1)Yb3In2 square pyramid,  an edgeedge with one S(5)Yb5 trigonal bipyramid, edges with two equivalent S(2)Yb4In trigonal bipyramids, and edges with four equivalent S(6)Yb3In2 trigonal bipyramids. In the fifth S site, S(3) is bonded in a 5-coordinate geometry to one Yb(3), two equivalent Yb(1), one In(2), and one S(4) atom. In the sixth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), and one S(3) atom. is represented by the CIF file [CIF]
data_Yb3InS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.878
_cell_length_b   14.381
_cell_length_c   16.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   900.025
_cell_formula_units_Z   4
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
  Yb  Yb0  1  0.253  0.994  0.782  1.0
  Yb  Yb1  1  0.253  0.006  0.218  1.0
  Yb  Yb2  1  0.747  0.506  0.282  1.0
  Yb  Yb3  1  0.747  0.494  0.718  1.0
  Yb  Yb4  1  0.235  0.234  0.621  1.0
  Yb  Yb5  1  0.235  0.766  0.379  1.0
  Yb  Yb6  1  0.765  0.266  0.121  1.0
  Yb  Yb7  1  0.765  0.734  0.879  1.0
  Yb  Yb8  1  0.755  0.324  0.872  1.0
  Yb  Yb9  1  0.755  0.676  0.128  1.0
  Yb  Yb10  1  0.245  0.176  0.372  1.0
  Yb  Yb11  1  0.245  0.824  0.628  1.0
  In  In12  1  0.754  0.000  0.500  1.0
  In  In13  1  0.246  0.500  0.000  1.0
  In  In14  1  0.283  0.500  0.500  1.0
  In  In15  1  0.717  0.000  0.000  1.0
  S  S16  1  0.780  0.400  0.563  1.0
  S  S17  1  0.780  0.600  0.437  1.0
  S  S18  1  0.220  0.100  0.063  1.0
  S  S19  1  0.220  0.900  0.937  1.0
  S  S20  1  0.262  0.315  0.001  1.0
  S  S21  1  0.262  0.685  0.999  1.0
  S  S22  1  0.738  0.185  0.501  1.0
  S  S23  1  0.738  0.815  0.499  1.0
  S  S24  1  0.823  0.132  0.862  1.0
  S  S25  1  0.823  0.868  0.138  1.0
  S  S26  1  0.177  0.368  0.362  1.0
  S  S27  1  0.177  0.632  0.638  1.0
  S  S28  1  0.745  0.132  0.735  1.0
  S  S29  1  0.745  0.868  0.265  1.0
  S  S30  1  0.255  0.368  0.235  1.0
  S  S31  1  0.255  0.632  0.765  1.0
  S  S32  1  0.251  0.361  0.753  1.0
  S  S33  1  0.251  0.639  0.247  1.0
  S  S34  1  0.749  0.139  0.253  1.0
  S  S35  1  0.749  0.861  0.747  1.0
  S  S36  1  0.250  0.019  0.608  1.0
  S  S37  1  0.250  0.981  0.392  1.0
  S  S38  1  0.750  0.481  0.108  1.0
  S  S39  1  0.750  0.519  0.892  1.0
[/CIF]
.