The material described by Er3ScS6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(6), and three equivalent S(1) atoms. In the second Er site, Er(2) is bonded to one S(2), one S(3), two equivalent S(1), and three equivalent S(4) atoms to form distorted ErS7 pentagonal bipyramids that share  a cornercorner with one Sc(1)S6 octahedra, corners with two equivalent Er(3)S6 octahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent Er(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 34-51°. In the third Er site, Er(3) is bonded to one S(5), two equivalent S(3), and three equivalent S(6) atoms to form ErS6 octahedra that share corners with three equivalent Sc(1)S6 octahedra, corners with two equivalent Er(2)S7 pentagonal bipyramids, and edges with four equivalent Er(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. Sc(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(5) atoms to form ScS6 octahedra that share corners with three equivalent Er(3)S6 octahedra,  a cornercorner with one Er(2)S7 pentagonal bipyramid, edges with four equivalent Sc(1)S6 octahedra, and edges with two equivalent Er(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 58-61°. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Er(2) and three equivalent Er(1) atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent S(6)Er5 square pyramids, corners with two equivalent S(2)Er3Sc2 trigonal bipyramids,  a cornercorner with one S(3)Er4 trigonal pyramid, corners with four equivalent S(4)Er3Sc trigonal pyramids,  an edgeedge with one S(6)Er5 square pyramid, edges with three equivalent S(2)Er3Sc2 trigonal bipyramids, edges with four equivalent S(1)Er5 trigonal bipyramids,  an edgeedge with one S(4)Er3Sc trigonal pyramid, and edges with two equivalent S(3)Er4 trigonal pyramids. In the second S site, S(2) is bonded to one Er(2), two equivalent Er(1), and two equivalent Sc(1) atoms to form distorted SEr3Sc2 trigonal bipyramids that share corners with two equivalent S(6)Er5 square pyramids, corners with four equivalent S(5)ErSc3 tetrahedra, corners with two equivalent S(1)Er5 trigonal bipyramids,  a cornercorner with one S(4)Er3Sc trigonal pyramid, corners with three equivalent S(3)Er4 trigonal pyramids,  an edgeedge with one S(6)Er5 square pyramid,  an edgeedge with one S(5)ErSc3 tetrahedra, edges with two equivalent S(2)Er3Sc2 trigonal bipyramids, edges with three equivalent S(1)Er5 trigonal bipyramids, and edges with two equivalent S(4)Er3Sc trigonal pyramids. In the third S site, S(3) is bonded to one Er(1), one Er(2), and two equivalent Er(3) atoms to form distorted SEr4 trigonal pyramids that share corners with two equivalent S(6)Er5 square pyramids, corners with two equivalent S(5)ErSc3 tetrahedra,  a cornercorner with one S(1)Er5 trigonal bipyramid, corners with three equivalent S(2)Er3Sc2 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, corners with three equivalent S(4)Er3Sc trigonal pyramids, edges with three equivalent S(6)Er5 square pyramids, and edges with two equivalent S(1)Er5 trigonal bipyramids. In the fourth S site, S(4) is bonded to three equivalent Er(2) and one Sc(1) atom to form distorted SEr3Sc trigonal pyramids that share corners with three equivalent S(5)ErSc3 tetrahedra,  a cornercorner with one S(2)Er3Sc2 trigonal bipyramid, corners with four equivalent S(1)Er5 trigonal bipyramids, corners with two equivalent S(4)Er3Sc trigonal pyramids, corners with three equivalent S(3)Er4 trigonal pyramids,  an edgeedge with one S(1)Er5 trigonal bipyramid, edges with two equivalent S(2)Er3Sc2 trigonal bipyramids, and edges with two equivalent S(4)Er3Sc trigonal pyramids. In the fifth S site, S(5) is bonded to one Er(3) and three equivalent Sc(1) atoms to form distorted SErSc3 tetrahedra that share corners with three equivalent S(6)Er5 square pyramids, corners with two equivalent S(5)ErSc3 tetrahedra, corners with four equivalent S(2)Er3Sc2 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, corners with three equivalent S(4)Er3Sc trigonal pyramids, edges with two equivalent S(5)ErSc3 tetrahedra, and  an edgeedge with one S(2)Er3Sc2 trigonal bipyramid. In the sixth S site, S(6) is bonded to two equivalent Er(1) and three equivalent Er(3) atoms to form SEr5 square pyramids that share corners with three equivalent S(5)ErSc3 tetrahedra, corners with two equivalent S(2)Er3Sc2 trigonal bipyramids, corners with four equivalent S(1)Er5 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, edges with four equivalent S(6)Er5 square pyramids,  an edgeedge with one S(2)Er3Sc2 trigonal bipyramid,  an edgeedge with one S(1)Er5 trigonal bipyramid, and edges with three equivalent S(3)Er4 trigonal pyramids. is represented by the CIF card [CIF]
data_Er3ScS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.841
_cell_length_b   10.862
_cell_length_c   11.003
_cell_angle_alpha   70.546
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   432.856
_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
  Er  Er0  1  0.250  0.453  0.192  1.0
  Er  Er1  1  0.750  0.547  0.808  1.0
  Er  Er2  1  0.250  0.819  0.998  1.0
  Er  Er3  1  0.750  0.181  0.002  1.0
  Er  Er4  1  0.250  0.335  0.584  1.0
  Er  Er5  1  0.750  0.665  0.416  1.0
  Sc  Sc6  1  0.250  0.064  0.335  1.0
  Sc  Sc7  1  0.750  0.936  0.665  1.0
  S  S8  1  0.250  0.389  0.965  1.0
  S  S9  1  0.750  0.611  0.035  1.0
  S  S10  1  0.250  0.765  0.768  1.0
  S  S11  1  0.750  0.235  0.232  1.0
  S  S12  1  0.250  0.691  0.248  1.0
  S  S13  1  0.750  0.309  0.752  1.0
  S  S14  1  0.250  0.019  0.122  1.0
  S  S15  1  0.750  0.981  0.878  1.0
  S  S16  1  0.250  0.098  0.562  1.0
  S  S17  1  0.750  0.902  0.438  1.0
  S  S18  1  0.250  0.580  0.600  1.0
  S  S19  1  0.750  0.420  0.400  1.0
[/CIF]
.
The material described by Er3ScS6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(6), and three equivalent S(1) atoms. In the second Er site, Er(2) is bonded to one S(2), one S(3), two equivalent S(1), and three equivalent S(4) atoms to form distorted ErS7 pentagonal bipyramids that share  a cornercorner with one Sc(1)S6 octahedra, corners with two equivalent Er(3)S6 octahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent Er(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 34-51°. In the third Er site, Er(3) is bonded to one S(5), two equivalent S(3), and three equivalent S(6) atoms to form ErS6 octahedra that share corners with three equivalent Sc(1)S6 octahedra, corners with two equivalent Er(2)S7 pentagonal bipyramids, and edges with four equivalent Er(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. Sc(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(5) atoms to form ScS6 octahedra that share corners with three equivalent Er(3)S6 octahedra,  a cornercorner with one Er(2)S7 pentagonal bipyramid, edges with four equivalent Sc(1)S6 octahedra, and edges with two equivalent Er(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 58-61°. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Er(2) and three equivalent Er(1) atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent S(6)Er5 square pyramids, corners with two equivalent S(2)Er3Sc2 trigonal bipyramids,  a cornercorner with one S(3)Er4 trigonal pyramid, corners with four equivalent S(4)Er3Sc trigonal pyramids,  an edgeedge with one S(6)Er5 square pyramid, edges with three equivalent S(2)Er3Sc2 trigonal bipyramids, edges with four equivalent S(1)Er5 trigonal bipyramids,  an edgeedge with one S(4)Er3Sc trigonal pyramid, and edges with two equivalent S(3)Er4 trigonal pyramids. In the second S site, S(2) is bonded to one Er(2), two equivalent Er(1), and two equivalent Sc(1) atoms to form distorted SEr3Sc2 trigonal bipyramids that share corners with two equivalent S(6)Er5 square pyramids, corners with four equivalent S(5)ErSc3 tetrahedra, corners with two equivalent S(1)Er5 trigonal bipyramids,  a cornercorner with one S(4)Er3Sc trigonal pyramid, corners with three equivalent S(3)Er4 trigonal pyramids,  an edgeedge with one S(6)Er5 square pyramid,  an edgeedge with one S(5)ErSc3 tetrahedra, edges with two equivalent S(2)Er3Sc2 trigonal bipyramids, edges with three equivalent S(1)Er5 trigonal bipyramids, and edges with two equivalent S(4)Er3Sc trigonal pyramids. In the third S site, S(3) is bonded to one Er(1), one Er(2), and two equivalent Er(3) atoms to form distorted SEr4 trigonal pyramids that share corners with two equivalent S(6)Er5 square pyramids, corners with two equivalent S(5)ErSc3 tetrahedra,  a cornercorner with one S(1)Er5 trigonal bipyramid, corners with three equivalent S(2)Er3Sc2 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, corners with three equivalent S(4)Er3Sc trigonal pyramids, edges with three equivalent S(6)Er5 square pyramids, and edges with two equivalent S(1)Er5 trigonal bipyramids. In the fourth S site, S(4) is bonded to three equivalent Er(2) and one Sc(1) atom to form distorted SEr3Sc trigonal pyramids that share corners with three equivalent S(5)ErSc3 tetrahedra,  a cornercorner with one S(2)Er3Sc2 trigonal bipyramid, corners with four equivalent S(1)Er5 trigonal bipyramids, corners with two equivalent S(4)Er3Sc trigonal pyramids, corners with three equivalent S(3)Er4 trigonal pyramids,  an edgeedge with one S(1)Er5 trigonal bipyramid, edges with two equivalent S(2)Er3Sc2 trigonal bipyramids, and edges with two equivalent S(4)Er3Sc trigonal pyramids. In the fifth S site, S(5) is bonded to one Er(3) and three equivalent Sc(1) atoms to form distorted SErSc3 tetrahedra that share corners with three equivalent S(6)Er5 square pyramids, corners with two equivalent S(5)ErSc3 tetrahedra, corners with four equivalent S(2)Er3Sc2 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, corners with three equivalent S(4)Er3Sc trigonal pyramids, edges with two equivalent S(5)ErSc3 tetrahedra, and  an edgeedge with one S(2)Er3Sc2 trigonal bipyramid. In the sixth S site, S(6) is bonded to two equivalent Er(1) and three equivalent Er(3) atoms to form SEr5 square pyramids that share corners with three equivalent S(5)ErSc3 tetrahedra, corners with two equivalent S(2)Er3Sc2 trigonal bipyramids, corners with four equivalent S(1)Er5 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, edges with four equivalent S(6)Er5 square pyramids,  an edgeedge with one S(2)Er3Sc2 trigonal bipyramid,  an edgeedge with one S(1)Er5 trigonal bipyramid, and edges with three equivalent S(3)Er4 trigonal pyramids. is represented by the CIF card [CIF]
data_Er3ScS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.841
_cell_length_b   10.862
_cell_length_c   11.003
_cell_angle_alpha   70.546
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   432.856
_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
  Er  Er0  1  0.250  0.453  0.192  1.0
  Er  Er1  1  0.750  0.547  0.808  1.0
  Er  Er2  1  0.250  0.819  0.998  1.0
  Er  Er3  1  0.750  0.181  0.002  1.0
  Er  Er4  1  0.250  0.335  0.584  1.0
  Er  Er5  1  0.750  0.665  0.416  1.0
  Sc  Sc6  1  0.250  0.064  0.335  1.0
  Sc  Sc7  1  0.750  0.936  0.665  1.0
  S  S8  1  0.250  0.389  0.965  1.0
  S  S9  1  0.750  0.611  0.035  1.0
  S  S10  1  0.250  0.765  0.768  1.0
  S  S11  1  0.750  0.235  0.232  1.0
  S  S12  1  0.250  0.691  0.248  1.0
  S  S13  1  0.750  0.309  0.752  1.0
  S  S14  1  0.250  0.019  0.122  1.0
  S  S15  1  0.750  0.981  0.878  1.0
  S  S16  1  0.250  0.098  0.562  1.0
  S  S17  1  0.750  0.902  0.438  1.0
  S  S18  1  0.250  0.580  0.600  1.0
  S  S19  1  0.750  0.420  0.400  1.0
[/CIF]
.