The structure described by Sm3NbO4S3 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), one O(4), and two equivalent O(2) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), one O(3), and one O(4) atom. In the third Sm site, Sm(3) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), one O(1), one O(2), one O(3), and one O(4) atom. Nb(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), one O(1), one O(2), one O(3), and one O(4) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sm(1), two equivalent Sm(2), and two equivalent Sm(3) atoms to form distorted SSm6 octahedra that share corners with six equivalent O(1)Sm3Nb tetrahedra, corners with four equivalent S(2)Sm4Nb trigonal bipyramids, corners with four equivalent S(3)Sm4Nb trigonal bipyramids,  a cornercorner with one O(4)Sm3Nb trigonal pyramid, edges with two equivalent S(2)Sm4Nb trigonal bipyramids, edges with two equivalent S(3)Sm4Nb trigonal bipyramids,  an edgeedge with one O(4)Sm3Nb trigonal pyramid, faces with two equivalent S(1)Sm6 octahedra, and  a faceface with one O(4)Sm3Nb trigonal pyramid. In the second S site, S(2) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Nb(1) atom to form distorted SSm4Nb trigonal bipyramids that share corners with four equivalent S(1)Sm6 octahedra,  a cornercorner with one O(1)Sm3Nb tetrahedra, corners with three equivalent S(3)Sm4Nb trigonal bipyramids, corners with five equivalent O(4)Sm3Nb trigonal pyramids, edges with two equivalent S(1)Sm6 octahedra, edges with two equivalent O(1)Sm3Nb tetrahedra,  an edgeedge with one S(3)Sm4Nb trigonal bipyramid, and edges with two equivalent S(2)Sm4Nb trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-66°. In the third S site, S(3) is bonded to one Sm(1), one Sm(2), two equivalent Sm(3), and one Nb(1) atom to form distorted SSm4Nb trigonal bipyramids that share corners with four equivalent S(1)Sm6 octahedra,  a cornercorner with one O(1)Sm3Nb tetrahedra, corners with two equivalent S(3)Sm4Nb trigonal bipyramids, corners with three equivalent S(2)Sm4Nb trigonal bipyramids, corners with three equivalent O(4)Sm3Nb trigonal pyramids, edges with two equivalent S(1)Sm6 octahedra, edges with two equivalent O(1)Sm3Nb tetrahedra,  an edgeedge with one S(2)Sm4Nb trigonal bipyramid, and  an edgeedge with one O(4)Sm3Nb trigonal pyramid. The corner-sharing octahedral tilt angles range from 40-52°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to one Sm(3), two equivalent Sm(1), and one Nb(1) atom. In the second O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Sm(2), one Sm(3), and one Nb(1) atom. In the third O site, O(4) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Nb(1) atom to form distorted OSm3Nb trigonal pyramids that share  a cornercorner with one S(1)Sm6 octahedra, corners with two equivalent O(1)Sm3Nb tetrahedra, corners with three equivalent S(3)Sm4Nb trigonal bipyramids, corners with five equivalent S(2)Sm4Nb trigonal bipyramids,  an edgeedge with one S(1)Sm6 octahedra,  an edgeedge with one O(1)Sm3Nb tetrahedra,  an edgeedge with one S(3)Sm4Nb trigonal bipyramid, and  a faceface with one S(1)Sm6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourth O site, O(1) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Nb(1) atom to form OSm3Nb tetrahedra that share corners with six equivalent S(1)Sm6 octahedra,  a cornercorner with one S(2)Sm4Nb trigonal bipyramid,  a cornercorner with one S(3)Sm4Nb trigonal bipyramid, corners with two equivalent O(4)Sm3Nb trigonal pyramids, edges with two equivalent S(2)Sm4Nb trigonal bipyramids, edges with two equivalent S(3)Sm4Nb trigonal bipyramids, and  an edgeedge with one O(4)Sm3Nb trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm3NbS3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.739
_cell_length_b   7.724
_cell_length_c   14.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   747.850
_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
  Sm  Sm0  1  0.729  0.495  0.831  1.0
  Sm  Sm1  1  0.271  0.995  0.169  1.0
  Sm  Sm2  1  0.771  0.995  0.331  1.0
  Sm  Sm3  1  0.229  0.495  0.669  1.0
  Sm  Sm4  1  0.717  0.006  0.845  1.0
  Sm  Sm5  1  0.283  0.506  0.155  1.0
  Sm  Sm6  1  0.783  0.506  0.345  1.0
  Sm  Sm7  1  0.217  0.006  0.655  1.0
  Sm  Sm8  1  0.278  0.749  0.918  1.0
  Sm  Sm9  1  0.722  0.249  0.082  1.0
  Sm  Sm10  1  0.222  0.249  0.418  1.0
  Sm  Sm11  1  0.778  0.749  0.582  1.0
  Nb  Nb12  1  0.321  0.265  0.927  1.0
  Nb  Nb13  1  0.679  0.765  0.073  1.0
  Nb  Nb14  1  0.179  0.765  0.427  1.0
  Nb  Nb15  1  0.821  0.265  0.573  1.0
  S  S16  1  0.502  0.761  0.727  1.0
  S  S17  1  0.498  0.261  0.273  1.0
  S  S18  1  0.998  0.261  0.227  1.0
  S  S19  1  0.002  0.761  0.773  1.0
  S  S20  1  0.549  0.239  0.701  1.0
  S  S21  1  0.451  0.739  0.299  1.0
  S  S22  1  0.951  0.739  0.201  1.0
  S  S23  1  0.049  0.239  0.799  1.0
  S  S24  1  0.468  0.970  0.492  1.0
  S  S25  1  0.532  0.470  0.508  1.0
  S  S26  1  0.032  0.470  0.992  1.0
  S  S27  1  0.968  0.970  0.008  1.0
  O  O28  1  0.634  0.264  0.927  1.0
  O  O29  1  0.366  0.764  0.073  1.0
  O  O30  1  0.866  0.764  0.427  1.0
  O  O31  1  0.134  0.264  0.573  1.0
  O  O32  1  0.382  0.479  0.861  1.0
  O  O33  1  0.618  0.979  0.139  1.0
  O  O34  1  0.118  0.979  0.361  1.0
  O  O35  1  0.882  0.479  0.639  1.0
  O  O36  1  0.376  0.030  0.887  1.0
  O  O37  1  0.624  0.530  0.113  1.0
  O  O38  1  0.124  0.530  0.387  1.0
  O  O39  1  0.876  0.030  0.613  1.0
  O  O40  1  0.358  0.243  0.062  1.0
  O  O41  1  0.642  0.743  0.938  1.0
  O  O42  1  0.142  0.743  0.562  1.0
  O  O43  1  0.858  0.243  0.438  1.0
[/CIF]
.
The structure described by Sm3NbO4S3 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), one O(4), and two equivalent O(2) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), one O(3), and one O(4) atom. In the third Sm site, Sm(3) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), one O(1), one O(2), one O(3), and one O(4) atom. Nb(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), one O(1), one O(2), one O(3), and one O(4) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sm(1), two equivalent Sm(2), and two equivalent Sm(3) atoms to form distorted SSm6 octahedra that share corners with six equivalent O(1)Sm3Nb tetrahedra, corners with four equivalent S(2)Sm4Nb trigonal bipyramids, corners with four equivalent S(3)Sm4Nb trigonal bipyramids,  a cornercorner with one O(4)Sm3Nb trigonal pyramid, edges with two equivalent S(2)Sm4Nb trigonal bipyramids, edges with two equivalent S(3)Sm4Nb trigonal bipyramids,  an edgeedge with one O(4)Sm3Nb trigonal pyramid, faces with two equivalent S(1)Sm6 octahedra, and  a faceface with one O(4)Sm3Nb trigonal pyramid. In the second S site, S(2) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Nb(1) atom to form distorted SSm4Nb trigonal bipyramids that share corners with four equivalent S(1)Sm6 octahedra,  a cornercorner with one O(1)Sm3Nb tetrahedra, corners with three equivalent S(3)Sm4Nb trigonal bipyramids, corners with five equivalent O(4)Sm3Nb trigonal pyramids, edges with two equivalent S(1)Sm6 octahedra, edges with two equivalent O(1)Sm3Nb tetrahedra,  an edgeedge with one S(3)Sm4Nb trigonal bipyramid, and edges with two equivalent S(2)Sm4Nb trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-66°. In the third S site, S(3) is bonded to one Sm(1), one Sm(2), two equivalent Sm(3), and one Nb(1) atom to form distorted SSm4Nb trigonal bipyramids that share corners with four equivalent S(1)Sm6 octahedra,  a cornercorner with one O(1)Sm3Nb tetrahedra, corners with two equivalent S(3)Sm4Nb trigonal bipyramids, corners with three equivalent S(2)Sm4Nb trigonal bipyramids, corners with three equivalent O(4)Sm3Nb trigonal pyramids, edges with two equivalent S(1)Sm6 octahedra, edges with two equivalent O(1)Sm3Nb tetrahedra,  an edgeedge with one S(2)Sm4Nb trigonal bipyramid, and  an edgeedge with one O(4)Sm3Nb trigonal pyramid. The corner-sharing octahedral tilt angles range from 40-52°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to one Sm(3), two equivalent Sm(1), and one Nb(1) atom. In the second O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Sm(2), one Sm(3), and one Nb(1) atom. In the third O site, O(4) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Nb(1) atom to form distorted OSm3Nb trigonal pyramids that share  a cornercorner with one S(1)Sm6 octahedra, corners with two equivalent O(1)Sm3Nb tetrahedra, corners with three equivalent S(3)Sm4Nb trigonal bipyramids, corners with five equivalent S(2)Sm4Nb trigonal bipyramids,  an edgeedge with one S(1)Sm6 octahedra,  an edgeedge with one O(1)Sm3Nb tetrahedra,  an edgeedge with one S(3)Sm4Nb trigonal bipyramid, and  a faceface with one S(1)Sm6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourth O site, O(1) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Nb(1) atom to form OSm3Nb tetrahedra that share corners with six equivalent S(1)Sm6 octahedra,  a cornercorner with one S(2)Sm4Nb trigonal bipyramid,  a cornercorner with one S(3)Sm4Nb trigonal bipyramid, corners with two equivalent O(4)Sm3Nb trigonal pyramids, edges with two equivalent S(2)Sm4Nb trigonal bipyramids, edges with two equivalent S(3)Sm4Nb trigonal bipyramids, and  an edgeedge with one O(4)Sm3Nb trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm3NbS3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.739
_cell_length_b   7.724
_cell_length_c   14.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   747.850
_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
  Sm  Sm0  1  0.729  0.495  0.831  1.0
  Sm  Sm1  1  0.271  0.995  0.169  1.0
  Sm  Sm2  1  0.771  0.995  0.331  1.0
  Sm  Sm3  1  0.229  0.495  0.669  1.0
  Sm  Sm4  1  0.717  0.006  0.845  1.0
  Sm  Sm5  1  0.283  0.506  0.155  1.0
  Sm  Sm6  1  0.783  0.506  0.345  1.0
  Sm  Sm7  1  0.217  0.006  0.655  1.0
  Sm  Sm8  1  0.278  0.749  0.918  1.0
  Sm  Sm9  1  0.722  0.249  0.082  1.0
  Sm  Sm10  1  0.222  0.249  0.418  1.0
  Sm  Sm11  1  0.778  0.749  0.582  1.0
  Nb  Nb12  1  0.321  0.265  0.927  1.0
  Nb  Nb13  1  0.679  0.765  0.073  1.0
  Nb  Nb14  1  0.179  0.765  0.427  1.0
  Nb  Nb15  1  0.821  0.265  0.573  1.0
  S  S16  1  0.502  0.761  0.727  1.0
  S  S17  1  0.498  0.261  0.273  1.0
  S  S18  1  0.998  0.261  0.227  1.0
  S  S19  1  0.002  0.761  0.773  1.0
  S  S20  1  0.549  0.239  0.701  1.0
  S  S21  1  0.451  0.739  0.299  1.0
  S  S22  1  0.951  0.739  0.201  1.0
  S  S23  1  0.049  0.239  0.799  1.0
  S  S24  1  0.468  0.970  0.492  1.0
  S  S25  1  0.532  0.470  0.508  1.0
  S  S26  1  0.032  0.470  0.992  1.0
  S  S27  1  0.968  0.970  0.008  1.0
  O  O28  1  0.634  0.264  0.927  1.0
  O  O29  1  0.366  0.764  0.073  1.0
  O  O30  1  0.866  0.764  0.427  1.0
  O  O31  1  0.134  0.264  0.573  1.0
  O  O32  1  0.382  0.479  0.861  1.0
  O  O33  1  0.618  0.979  0.139  1.0
  O  O34  1  0.118  0.979  0.361  1.0
  O  O35  1  0.882  0.479  0.639  1.0
  O  O36  1  0.376  0.030  0.887  1.0
  O  O37  1  0.624  0.530  0.113  1.0
  O  O38  1  0.124  0.530  0.387  1.0
  O  O39  1  0.876  0.030  0.613  1.0
  O  O40  1  0.358  0.243  0.062  1.0
  O  O41  1  0.642  0.743  0.938  1.0
  O  O42  1  0.142  0.743  0.562  1.0
  O  O43  1  0.858  0.243  0.438  1.0
[/CIF]
.