The material described by Sm3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(1), one S(2), and three equivalent S(3) atoms. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third Sm site, Sm(3) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form distorted edge-sharing SmS5N octahedra. N(1) is bonded to one Sm(2), one Sm(3), and two equivalent Sm(1) atoms to form NSm4 tetrahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with two equivalent S(3)Sm5 square pyramids, corners with two equivalent N(1)Sm4 tetrahedra, edges with two equivalent S(2)Sm6 octahedra, and edges with three equivalent S(3)Sm5 square pyramids. The corner-sharing octahedral tilt angles range from 7-41°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Sm(1), two equivalent Sm(2), and two equivalent Sm(3) atoms. In the second S site, S(2) is bonded to one Sm(1), two equivalent Sm(2), and three equivalent Sm(3) atoms to form distorted SSm6 octahedra that share corners with five equivalent S(3)Sm5 square pyramids, corners with three equivalent N(1)Sm4 tetrahedra, edges with four equivalent S(2)Sm6 octahedra,  an edgeedge with one S(3)Sm5 square pyramid, and edges with two equivalent N(1)Sm4 tetrahedra. In the third S site, S(3) is bonded to two equivalent Sm(2) and three equivalent Sm(1) atoms to form SSm5 square pyramids that share corners with five equivalent S(2)Sm6 octahedra, corners with two equivalent N(1)Sm4 tetrahedra,  an edgeedge with one S(2)Sm6 octahedra, edges with four equivalent S(3)Sm5 square pyramids, and edges with three equivalent N(1)Sm4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-53°. is represented by the CIF card [CIF]
data_Sm3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.948
_cell_length_b   12.176
_cell_length_c   13.025
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.158
_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  0.250  0.545  0.647  1.0
  Sm  Sm1  1  0.750  0.455  0.353  1.0
  Sm  Sm2  1  0.250  0.045  0.853  1.0
  Sm  Sm3  1  0.750  0.955  0.147  1.0
  Sm  Sm4  1  0.250  0.715  0.363  1.0
  Sm  Sm5  1  0.750  0.285  0.637  1.0
  Sm  Sm6  1  0.250  0.215  0.137  1.0
  Sm  Sm7  1  0.750  0.785  0.863  1.0
  Sm  Sm8  1  0.250  0.073  0.370  1.0
  Sm  Sm9  1  0.750  0.927  0.630  1.0
  Sm  Sm10  1  0.250  0.573  0.130  1.0
  Sm  Sm11  1  0.750  0.427  0.870  1.0
  S  S12  1  0.750  0.726  0.193  1.0
  S  S13  1  0.750  0.911  0.395  1.0
  S  S14  1  0.250  0.589  0.895  1.0
  S  S15  1  0.250  0.089  0.605  1.0
  S  S16  1  0.250  0.865  0.993  1.0
  S  S17  1  0.750  0.135  0.007  1.0
  S  S18  1  0.250  0.365  0.507  1.0
  S  S19  1  0.750  0.635  0.493  1.0
  S  S20  1  0.250  0.274  0.807  1.0
  S  S21  1  0.750  0.226  0.307  1.0
  S  S22  1  0.250  0.774  0.693  1.0
  S  S23  1  0.750  0.411  0.105  1.0
  N  N24  1  0.750  0.960  0.798  1.0
  N  N25  1  0.250  0.540  0.298  1.0
  N  N26  1  0.750  0.460  0.702  1.0
  N  N27  1  0.250  0.040  0.202  1.0
[/CIF]
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The material described by Sm3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(1), one S(2), and three equivalent S(3) atoms. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third Sm site, Sm(3) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form distorted edge-sharing SmS5N octahedra. N(1) is bonded to one Sm(2), one Sm(3), and two equivalent Sm(1) atoms to form NSm4 tetrahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with two equivalent S(3)Sm5 square pyramids, corners with two equivalent N(1)Sm4 tetrahedra, edges with two equivalent S(2)Sm6 octahedra, and edges with three equivalent S(3)Sm5 square pyramids. The corner-sharing octahedral tilt angles range from 7-41°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Sm(1), two equivalent Sm(2), and two equivalent Sm(3) atoms. In the second S site, S(2) is bonded to one Sm(1), two equivalent Sm(2), and three equivalent Sm(3) atoms to form distorted SSm6 octahedra that share corners with five equivalent S(3)Sm5 square pyramids, corners with three equivalent N(1)Sm4 tetrahedra, edges with four equivalent S(2)Sm6 octahedra,  an edgeedge with one S(3)Sm5 square pyramid, and edges with two equivalent N(1)Sm4 tetrahedra. In the third S site, S(3) is bonded to two equivalent Sm(2) and three equivalent Sm(1) atoms to form SSm5 square pyramids that share corners with five equivalent S(2)Sm6 octahedra, corners with two equivalent N(1)Sm4 tetrahedra,  an edgeedge with one S(2)Sm6 octahedra, edges with four equivalent S(3)Sm5 square pyramids, and edges with three equivalent N(1)Sm4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-53°. is represented by the CIF card [CIF]
data_Sm3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.948
_cell_length_b   12.176
_cell_length_c   13.025
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.158
_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  0.250  0.545  0.647  1.0
  Sm  Sm1  1  0.750  0.455  0.353  1.0
  Sm  Sm2  1  0.250  0.045  0.853  1.0
  Sm  Sm3  1  0.750  0.955  0.147  1.0
  Sm  Sm4  1  0.250  0.715  0.363  1.0
  Sm  Sm5  1  0.750  0.285  0.637  1.0
  Sm  Sm6  1  0.250  0.215  0.137  1.0
  Sm  Sm7  1  0.750  0.785  0.863  1.0
  Sm  Sm8  1  0.250  0.073  0.370  1.0
  Sm  Sm9  1  0.750  0.927  0.630  1.0
  Sm  Sm10  1  0.250  0.573  0.130  1.0
  Sm  Sm11  1  0.750  0.427  0.870  1.0
  S  S12  1  0.750  0.726  0.193  1.0
  S  S13  1  0.750  0.911  0.395  1.0
  S  S14  1  0.250  0.589  0.895  1.0
  S  S15  1  0.250  0.089  0.605  1.0
  S  S16  1  0.250  0.865  0.993  1.0
  S  S17  1  0.750  0.135  0.007  1.0
  S  S18  1  0.250  0.365  0.507  1.0
  S  S19  1  0.750  0.635  0.493  1.0
  S  S20  1  0.250  0.274  0.807  1.0
  S  S21  1  0.750  0.226  0.307  1.0
  S  S22  1  0.250  0.774  0.693  1.0
  S  S23  1  0.750  0.411  0.105  1.0
  N  N24  1  0.750  0.960  0.798  1.0
  N  N25  1  0.250  0.540  0.298  1.0
  N  N26  1  0.750  0.460  0.702  1.0
  N  N27  1  0.250  0.040  0.202  1.0
[/CIF]
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