The crystal structure described by Sm2CuInS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(5), and three equivalent S(2) atoms. In the second Sm site, Sm(2) is bonded in a 9-coordinate geometry to one Cu(1), two equivalent S(1), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. Cu(1) is bonded to one Sm(2), one S(3), and three equivalent S(4) atoms to form distorted CuSmS4 tetrahedra that share corners with two equivalent S(4)Sm2InCu3 octahedra, corners with three equivalent In(1)S6 octahedra, corners with two equivalent S(5)Sm4In square pyramids, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(1)Sm3In2 trigonal bipyramids, corners with two equivalent S(3)Sm4Cu trigonal bipyramids, and edges with two equivalent Cu(1)SmS4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-135°. In(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)SmS4 tetrahedra and edges with two equivalent In(1)S6 octahedra. There are five inequivalent S sites. In the first S site, S(5) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one In(1) atom to form SSm4In square pyramids that share corners with three equivalent S(4)Sm2InCu3 octahedra, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(2)Sm3In2 trigonal bipyramids, corners with four equivalent S(3)Sm4Cu trigonal bipyramids,  an edgeedge with one S(4)Sm2InCu3 octahedra, edges with two equivalent S(5)Sm4In square pyramids, edges with two equivalent S(3)Sm4Cu trigonal bipyramids, edges with three equivalent S(2)Sm3In2 trigonal bipyramids, and edges with four equivalent S(1)Sm3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-39°. In the second S site, S(1) is bonded to one Sm(1), two equivalent Sm(2), and two equivalent In(1) atoms to form distorted SSm3In2 trigonal bipyramids that share corners with two equivalent S(4)Sm2InCu3 octahedra, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(3)Sm4Cu trigonal bipyramids, corners with four equivalent S(1)Sm3In2 trigonal bipyramids, corners with five equivalent S(2)Sm3In2 trigonal bipyramids, edges with two equivalent S(4)Sm2InCu3 octahedra, edges with four equivalent S(5)Sm4In square pyramids,  an edgeedge with one S(2)Sm3In2 trigonal bipyramid, and edges with two equivalent S(3)Sm4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the third S site, S(2) is bonded to three equivalent Sm(1) and two equivalent In(1) atoms to form SSm3In2 trigonal bipyramids that share corners with two equivalent S(4)Sm2InCu3 octahedra, corners with two equivalent S(5)Sm4In square pyramids, corners with four equivalent S(3)Sm4Cu trigonal bipyramids, corners with five equivalent S(1)Sm3In2 trigonal bipyramids, edges with three equivalent S(5)Sm4In square pyramids,  an edgeedge with one S(1)Sm3In2 trigonal bipyramid,  an edgeedge with one S(3)Sm4Cu trigonal bipyramid, and edges with four equivalent S(2)Sm3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 84°. In the fourth S site, S(3) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Cu(1) atom to form distorted SSm4Cu trigonal bipyramids that share corners with four equivalent S(4)Sm2InCu3 octahedra, corners with four equivalent S(5)Sm4In square pyramids, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(1)Sm3In2 trigonal bipyramids, corners with four equivalent S(2)Sm3In2 trigonal bipyramids, edges with two equivalent S(5)Sm4In square pyramids,  an edgeedge with one S(2)Sm3In2 trigonal bipyramid, edges with two equivalent S(1)Sm3In2 trigonal bipyramids, edges with two equivalent S(3)Sm4Cu trigonal bipyramids, and  a faceface with one S(4)Sm2InCu3 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. In the fifth S site, S(4) is bonded to two equivalent Sm(2), three equivalent Cu(1), and one In(1) atom to form distorted SSm2InCu3 octahedra that share corners with three equivalent S(5)Sm4In square pyramids, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(1)Sm3In2 trigonal bipyramids, corners with two equivalent S(2)Sm3In2 trigonal bipyramids, corners with four equivalent S(3)Sm4Cu trigonal bipyramids, edges with four equivalent S(4)Sm2InCu3 octahedra,  an edgeedge with one S(5)Sm4In square pyramid, edges with two equivalent S(1)Sm3In2 trigonal bipyramids, and  a faceface with one S(3)Sm4Cu trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2InCuS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.869
_cell_length_b   11.509
_cell_length_c   16.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   739.998
_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  0.134  0.404  1.0
  Sm  Sm1  1  0.250  0.634  0.096  1.0
  Sm  Sm2  1  0.750  0.866  0.596  1.0
  Sm  Sm3  1  0.750  0.366  0.904  1.0
  Sm  Sm4  1  0.250  0.474  0.320  1.0
  Sm  Sm5  1  0.250  0.974  0.180  1.0
  Sm  Sm6  1  0.750  0.526  0.680  1.0
  Sm  Sm7  1  0.750  0.026  0.820  1.0
  In  In8  1  0.250  0.195  0.639  1.0
  In  In9  1  0.250  0.695  0.861  1.0
  In  In10  1  0.750  0.805  0.361  1.0
  In  In11  1  0.750  0.305  0.139  1.0
  Cu  Cu12  1  0.250  0.582  0.496  1.0
  Cu  Cu13  1  0.250  0.082  0.004  1.0
  Cu  Cu14  1  0.750  0.418  0.504  1.0
  Cu  Cu15  1  0.750  0.918  0.996  1.0
  S  S16  1  0.250  0.741  0.268  1.0
  S  S17  1  0.250  0.241  0.232  1.0
  S  S18  1  0.750  0.259  0.732  1.0
  S  S19  1  0.750  0.759  0.768  1.0
  S  S20  1  0.250  0.891  0.465  1.0
  S  S21  1  0.250  0.391  0.035  1.0
  S  S22  1  0.750  0.109  0.535  1.0
  S  S23  1  0.750  0.609  0.965  1.0
  S  S24  1  0.250  0.684  0.612  1.0
  S  S25  1  0.250  0.184  0.888  1.0
  S  S26  1  0.750  0.316  0.388  1.0
  S  S27  1  0.750  0.816  0.112  1.0
  S  S28  1  0.250  0.404  0.580  1.0
  S  S29  1  0.250  0.904  0.920  1.0
  S  S30  1  0.750  0.596  0.420  1.0
  S  S31  1  0.750  0.096  0.080  1.0
  S  S32  1  0.250  0.486  0.805  1.0
  S  S33  1  0.250  0.986  0.695  1.0
  S  S34  1  0.750  0.514  0.195  1.0
  S  S35  1  0.750  0.014  0.305  1.0
[/CIF]
.
The crystal structure described by Sm2CuInS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(5), and three equivalent S(2) atoms. In the second Sm site, Sm(2) is bonded in a 9-coordinate geometry to one Cu(1), two equivalent S(1), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. Cu(1) is bonded to one Sm(2), one S(3), and three equivalent S(4) atoms to form distorted CuSmS4 tetrahedra that share corners with two equivalent S(4)Sm2InCu3 octahedra, corners with three equivalent In(1)S6 octahedra, corners with two equivalent S(5)Sm4In square pyramids, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(1)Sm3In2 trigonal bipyramids, corners with two equivalent S(3)Sm4Cu trigonal bipyramids, and edges with two equivalent Cu(1)SmS4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-135°. In(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)SmS4 tetrahedra and edges with two equivalent In(1)S6 octahedra. There are five inequivalent S sites. In the first S site, S(5) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one In(1) atom to form SSm4In square pyramids that share corners with three equivalent S(4)Sm2InCu3 octahedra, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(2)Sm3In2 trigonal bipyramids, corners with four equivalent S(3)Sm4Cu trigonal bipyramids,  an edgeedge with one S(4)Sm2InCu3 octahedra, edges with two equivalent S(5)Sm4In square pyramids, edges with two equivalent S(3)Sm4Cu trigonal bipyramids, edges with three equivalent S(2)Sm3In2 trigonal bipyramids, and edges with four equivalent S(1)Sm3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-39°. In the second S site, S(1) is bonded to one Sm(1), two equivalent Sm(2), and two equivalent In(1) atoms to form distorted SSm3In2 trigonal bipyramids that share corners with two equivalent S(4)Sm2InCu3 octahedra, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(3)Sm4Cu trigonal bipyramids, corners with four equivalent S(1)Sm3In2 trigonal bipyramids, corners with five equivalent S(2)Sm3In2 trigonal bipyramids, edges with two equivalent S(4)Sm2InCu3 octahedra, edges with four equivalent S(5)Sm4In square pyramids,  an edgeedge with one S(2)Sm3In2 trigonal bipyramid, and edges with two equivalent S(3)Sm4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the third S site, S(2) is bonded to three equivalent Sm(1) and two equivalent In(1) atoms to form SSm3In2 trigonal bipyramids that share corners with two equivalent S(4)Sm2InCu3 octahedra, corners with two equivalent S(5)Sm4In square pyramids, corners with four equivalent S(3)Sm4Cu trigonal bipyramids, corners with five equivalent S(1)Sm3In2 trigonal bipyramids, edges with three equivalent S(5)Sm4In square pyramids,  an edgeedge with one S(1)Sm3In2 trigonal bipyramid,  an edgeedge with one S(3)Sm4Cu trigonal bipyramid, and edges with four equivalent S(2)Sm3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 84°. In the fourth S site, S(3) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Cu(1) atom to form distorted SSm4Cu trigonal bipyramids that share corners with four equivalent S(4)Sm2InCu3 octahedra, corners with four equivalent S(5)Sm4In square pyramids, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(1)Sm3In2 trigonal bipyramids, corners with four equivalent S(2)Sm3In2 trigonal bipyramids, edges with two equivalent S(5)Sm4In square pyramids,  an edgeedge with one S(2)Sm3In2 trigonal bipyramid, edges with two equivalent S(1)Sm3In2 trigonal bipyramids, edges with two equivalent S(3)Sm4Cu trigonal bipyramids, and  a faceface with one S(4)Sm2InCu3 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. In the fifth S site, S(4) is bonded to two equivalent Sm(2), three equivalent Cu(1), and one In(1) atom to form distorted SSm2InCu3 octahedra that share corners with three equivalent S(5)Sm4In square pyramids, corners with two equivalent Cu(1)SmS4 tetrahedra, corners with two equivalent S(1)Sm3In2 trigonal bipyramids, corners with two equivalent S(2)Sm3In2 trigonal bipyramids, corners with four equivalent S(3)Sm4Cu trigonal bipyramids, edges with four equivalent S(4)Sm2InCu3 octahedra,  an edgeedge with one S(5)Sm4In square pyramid, edges with two equivalent S(1)Sm3In2 trigonal bipyramids, and  a faceface with one S(3)Sm4Cu trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2InCuS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.869
_cell_length_b   11.509
_cell_length_c   16.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   739.998
_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  0.134  0.404  1.0
  Sm  Sm1  1  0.250  0.634  0.096  1.0
  Sm  Sm2  1  0.750  0.866  0.596  1.0
  Sm  Sm3  1  0.750  0.366  0.904  1.0
  Sm  Sm4  1  0.250  0.474  0.320  1.0
  Sm  Sm5  1  0.250  0.974  0.180  1.0
  Sm  Sm6  1  0.750  0.526  0.680  1.0
  Sm  Sm7  1  0.750  0.026  0.820  1.0
  In  In8  1  0.250  0.195  0.639  1.0
  In  In9  1  0.250  0.695  0.861  1.0
  In  In10  1  0.750  0.805  0.361  1.0
  In  In11  1  0.750  0.305  0.139  1.0
  Cu  Cu12  1  0.250  0.582  0.496  1.0
  Cu  Cu13  1  0.250  0.082  0.004  1.0
  Cu  Cu14  1  0.750  0.418  0.504  1.0
  Cu  Cu15  1  0.750  0.918  0.996  1.0
  S  S16  1  0.250  0.741  0.268  1.0
  S  S17  1  0.250  0.241  0.232  1.0
  S  S18  1  0.750  0.259  0.732  1.0
  S  S19  1  0.750  0.759  0.768  1.0
  S  S20  1  0.250  0.891  0.465  1.0
  S  S21  1  0.250  0.391  0.035  1.0
  S  S22  1  0.750  0.109  0.535  1.0
  S  S23  1  0.750  0.609  0.965  1.0
  S  S24  1  0.250  0.684  0.612  1.0
  S  S25  1  0.250  0.184  0.888  1.0
  S  S26  1  0.750  0.316  0.388  1.0
  S  S27  1  0.750  0.816  0.112  1.0
  S  S28  1  0.250  0.404  0.580  1.0
  S  S29  1  0.250  0.904  0.920  1.0
  S  S30  1  0.750  0.596  0.420  1.0
  S  S31  1  0.750  0.096  0.080  1.0
  S  S32  1  0.250  0.486  0.805  1.0
  S  S33  1  0.250  0.986  0.695  1.0
  S  S34  1  0.750  0.514  0.195  1.0
  S  S35  1  0.750  0.014  0.305  1.0
[/CIF]
.