The crystal structure described by Yb3PrS6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one S(2), one S(5), two equivalent S(6), and three equivalent S(1) atoms. In the second Yb site, Yb(2) is bonded to one S(1), two equivalent S(5), and three equivalent S(3) atoms to form YbS6 octahedra that share corners with two equivalent S(4)Yb3Pr2S octahedra, corners with three equivalent Yb(3)S6 octahedra, and edges with four equivalent Yb(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-68°. In the third Yb site, Yb(3) is bonded to one S(3), two equivalent S(2), and three equivalent S(4) atoms to form distorted YbS6 octahedra that share corners with three equivalent Yb(2)S6 octahedra, corners with three equivalent S(5)Yb3Pr2S octahedra, and edges with four equivalent Yb(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 28-68°. Pr(1) is bonded in a 8-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(5), and three equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2) and three equivalent Yb(1) atoms to form SYb4 tetrahedra that share  a cornercorner with one S(5)Yb3Pr2S octahedra, corners with two equivalent S(1)Yb4 tetrahedra, corners with three equivalent S(2)Yb3Pr tetrahedra, corners with three equivalent S(3)Yb4 tetrahedra, corners with four equivalent S(6)Yb2Pr3 trigonal bipyramids, edges with two equivalent S(5)Yb3Pr2S octahedra, edges with two equivalent S(1)Yb4 tetrahedra, and  an edgeedge with one S(6)Yb2Pr3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the second S site, S(2) is bonded to one Yb(1), two equivalent Yb(3), and one Pr(1) atom to form SYb3Pr tetrahedra that share corners with two equivalent S(4)Yb3Pr2S octahedra, corners with three equivalent S(5)Yb3Pr2S octahedra, corners with two equivalent S(2)Yb3Pr tetrahedra, corners with two equivalent S(3)Yb4 tetrahedra, corners with three equivalent S(1)Yb4 tetrahedra,  a cornercorner with one S(6)Yb2Pr3 trigonal bipyramid, edges with three equivalent S(4)Yb3Pr2S octahedra, and edges with two equivalent S(6)Yb2Pr3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-58°. In the third S site, S(3) is bonded to one Yb(3) and three equivalent Yb(2) atoms to form distorted SYb4 tetrahedra that share corners with three equivalent S(4)Yb3Pr2S octahedra, corners with four equivalent S(5)Yb3Pr2S octahedra, corners with two equivalent S(2)Yb3Pr tetrahedra, corners with two equivalent S(3)Yb4 tetrahedra, corners with three equivalent S(1)Yb4 tetrahedra,  an edgeedge with one S(5)Yb3Pr2S octahedra, and edges with two equivalent S(3)Yb4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-90°. In the fourth S site, S(4) is bonded to three equivalent Yb(3), two equivalent Pr(1), and one S(5) atom to form distorted SYb3Pr2S octahedra that share corners with two equivalent Yb(2)S6 octahedra, corners with two equivalent S(5)Yb3Pr2S octahedra, corners with two equivalent S(2)Yb3Pr tetrahedra, corners with three equivalent S(3)Yb4 tetrahedra, corners with four equivalent S(6)Yb2Pr3 trigonal bipyramids,  an edgeedge with one S(5)Yb3Pr2S octahedra, edges with four equivalent S(4)Yb3Pr2S octahedra, edges with three equivalent S(2)Yb3Pr tetrahedra, and  an edgeedge with one S(6)Yb2Pr3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 68-79°. In the fifth S site, S(5) is bonded to one Yb(1), two equivalent Yb(2), two equivalent Pr(1), and one S(4) atom to form distorted SYb3Pr2S octahedra that share corners with two equivalent S(4)Yb3Pr2S octahedra, corners with three equivalent Yb(3)S6 octahedra,  a cornercorner with one S(1)Yb4 tetrahedra, corners with three equivalent S(2)Yb3Pr tetrahedra, corners with four equivalent S(3)Yb4 tetrahedra, corners with two equivalent S(6)Yb2Pr3 trigonal bipyramids,  an edgeedge with one S(4)Yb3Pr2S octahedra, edges with two equivalent S(5)Yb3Pr2S octahedra,  an edgeedge with one S(3)Yb4 tetrahedra, edges with two equivalent S(1)Yb4 tetrahedra, and edges with three equivalent S(6)Yb2Pr3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-79°. In the sixth S site, S(6) is bonded to two equivalent Yb(1) and three equivalent Pr(1) atoms to form distorted SYb2Pr3 trigonal bipyramids that share corners with two equivalent S(5)Yb3Pr2S octahedra, corners with four equivalent S(4)Yb3Pr2S octahedra,  a cornercorner with one S(2)Yb3Pr tetrahedra, corners with four equivalent S(1)Yb4 tetrahedra,  an edgeedge with one S(4)Yb3Pr2S octahedra, edges with three equivalent S(5)Yb3Pr2S octahedra,  an edgeedge with one S(1)Yb4 tetrahedra, edges with two equivalent S(2)Yb3Pr tetrahedra, and edges with four equivalent S(6)Yb2Pr3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 18-57°. is represented by the CIF file [CIF]
data_Yb3PrS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.163
_cell_length_b   11.212
_cell_length_c   11.302
_cell_angle_alpha   76.154
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.242
_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
  Yb  Yb0  1  0.250  0.962  0.200  1.0
  Yb  Yb1  1  0.750  0.038  0.800  1.0
  Yb  Yb2  1  0.250  0.658  0.947  1.0
  Yb  Yb3  1  0.750  0.342  0.053  1.0
  Yb  Yb4  1  0.250  0.423  0.679  1.0
  Yb  Yb5  1  0.750  0.577  0.321  1.0
  Pr  Pr6  1  0.250  0.819  0.536  1.0
  Pr  Pr7  1  0.750  0.181  0.464  1.0
  S  S8  1  0.250  0.917  0.963  1.0
  S  S9  1  0.750  0.083  0.037  1.0
  S  S10  1  0.250  0.724  0.324  1.0
  S  S11  1  0.750  0.276  0.676  1.0
  S  S12  1  0.250  0.426  0.909  1.0
  S  S13  1  0.750  0.574  0.091  1.0
  S  S14  1  0.250  0.376  0.386  1.0
  S  S15  1  0.750  0.624  0.614  1.0
  S  S16  1  0.250  0.260  0.263  1.0
  S  S17  1  0.750  0.740  0.737  1.0
  S  S18  1  0.250  0.042  0.617  1.0
  S  S19  1  0.750  0.958  0.383  1.0
[/CIF]
.
The crystal structure described by Yb3PrS6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one S(2), one S(5), two equivalent S(6), and three equivalent S(1) atoms. In the second Yb site, Yb(2) is bonded to one S(1), two equivalent S(5), and three equivalent S(3) atoms to form YbS6 octahedra that share corners with two equivalent S(4)Yb3Pr2S octahedra, corners with three equivalent Yb(3)S6 octahedra, and edges with four equivalent Yb(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-68°. In the third Yb site, Yb(3) is bonded to one S(3), two equivalent S(2), and three equivalent S(4) atoms to form distorted YbS6 octahedra that share corners with three equivalent Yb(2)S6 octahedra, corners with three equivalent S(5)Yb3Pr2S octahedra, and edges with four equivalent Yb(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 28-68°. Pr(1) is bonded in a 8-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(5), and three equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2) and three equivalent Yb(1) atoms to form SYb4 tetrahedra that share  a cornercorner with one S(5)Yb3Pr2S octahedra, corners with two equivalent S(1)Yb4 tetrahedra, corners with three equivalent S(2)Yb3Pr tetrahedra, corners with three equivalent S(3)Yb4 tetrahedra, corners with four equivalent S(6)Yb2Pr3 trigonal bipyramids, edges with two equivalent S(5)Yb3Pr2S octahedra, edges with two equivalent S(1)Yb4 tetrahedra, and  an edgeedge with one S(6)Yb2Pr3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the second S site, S(2) is bonded to one Yb(1), two equivalent Yb(3), and one Pr(1) atom to form SYb3Pr tetrahedra that share corners with two equivalent S(4)Yb3Pr2S octahedra, corners with three equivalent S(5)Yb3Pr2S octahedra, corners with two equivalent S(2)Yb3Pr tetrahedra, corners with two equivalent S(3)Yb4 tetrahedra, corners with three equivalent S(1)Yb4 tetrahedra,  a cornercorner with one S(6)Yb2Pr3 trigonal bipyramid, edges with three equivalent S(4)Yb3Pr2S octahedra, and edges with two equivalent S(6)Yb2Pr3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-58°. In the third S site, S(3) is bonded to one Yb(3) and three equivalent Yb(2) atoms to form distorted SYb4 tetrahedra that share corners with three equivalent S(4)Yb3Pr2S octahedra, corners with four equivalent S(5)Yb3Pr2S octahedra, corners with two equivalent S(2)Yb3Pr tetrahedra, corners with two equivalent S(3)Yb4 tetrahedra, corners with three equivalent S(1)Yb4 tetrahedra,  an edgeedge with one S(5)Yb3Pr2S octahedra, and edges with two equivalent S(3)Yb4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-90°. In the fourth S site, S(4) is bonded to three equivalent Yb(3), two equivalent Pr(1), and one S(5) atom to form distorted SYb3Pr2S octahedra that share corners with two equivalent Yb(2)S6 octahedra, corners with two equivalent S(5)Yb3Pr2S octahedra, corners with two equivalent S(2)Yb3Pr tetrahedra, corners with three equivalent S(3)Yb4 tetrahedra, corners with four equivalent S(6)Yb2Pr3 trigonal bipyramids,  an edgeedge with one S(5)Yb3Pr2S octahedra, edges with four equivalent S(4)Yb3Pr2S octahedra, edges with three equivalent S(2)Yb3Pr tetrahedra, and  an edgeedge with one S(6)Yb2Pr3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 68-79°. In the fifth S site, S(5) is bonded to one Yb(1), two equivalent Yb(2), two equivalent Pr(1), and one S(4) atom to form distorted SYb3Pr2S octahedra that share corners with two equivalent S(4)Yb3Pr2S octahedra, corners with three equivalent Yb(3)S6 octahedra,  a cornercorner with one S(1)Yb4 tetrahedra, corners with three equivalent S(2)Yb3Pr tetrahedra, corners with four equivalent S(3)Yb4 tetrahedra, corners with two equivalent S(6)Yb2Pr3 trigonal bipyramids,  an edgeedge with one S(4)Yb3Pr2S octahedra, edges with two equivalent S(5)Yb3Pr2S octahedra,  an edgeedge with one S(3)Yb4 tetrahedra, edges with two equivalent S(1)Yb4 tetrahedra, and edges with three equivalent S(6)Yb2Pr3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-79°. In the sixth S site, S(6) is bonded to two equivalent Yb(1) and three equivalent Pr(1) atoms to form distorted SYb2Pr3 trigonal bipyramids that share corners with two equivalent S(5)Yb3Pr2S octahedra, corners with four equivalent S(4)Yb3Pr2S octahedra,  a cornercorner with one S(2)Yb3Pr tetrahedra, corners with four equivalent S(1)Yb4 tetrahedra,  an edgeedge with one S(4)Yb3Pr2S octahedra, edges with three equivalent S(5)Yb3Pr2S octahedra,  an edgeedge with one S(1)Yb4 tetrahedra, edges with two equivalent S(2)Yb3Pr tetrahedra, and edges with four equivalent S(6)Yb2Pr3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 18-57°. is represented by the CIF file [CIF]
data_Yb3PrS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.163
_cell_length_b   11.212
_cell_length_c   11.302
_cell_angle_alpha   76.154
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.242
_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
  Yb  Yb0  1  0.250  0.962  0.200  1.0
  Yb  Yb1  1  0.750  0.038  0.800  1.0
  Yb  Yb2  1  0.250  0.658  0.947  1.0
  Yb  Yb3  1  0.750  0.342  0.053  1.0
  Yb  Yb4  1  0.250  0.423  0.679  1.0
  Yb  Yb5  1  0.750  0.577  0.321  1.0
  Pr  Pr6  1  0.250  0.819  0.536  1.0
  Pr  Pr7  1  0.750  0.181  0.464  1.0
  S  S8  1  0.250  0.917  0.963  1.0
  S  S9  1  0.750  0.083  0.037  1.0
  S  S10  1  0.250  0.724  0.324  1.0
  S  S11  1  0.750  0.276  0.676  1.0
  S  S12  1  0.250  0.426  0.909  1.0
  S  S13  1  0.750  0.574  0.091  1.0
  S  S14  1  0.250  0.376  0.386  1.0
  S  S15  1  0.750  0.624  0.614  1.0
  S  S16  1  0.250  0.260  0.263  1.0
  S  S17  1  0.750  0.740  0.737  1.0
  S  S18  1  0.250  0.042  0.617  1.0
  S  S19  1  0.750  0.958  0.383  1.0
[/CIF]
.