The material described by Nd2CuInS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(5), and three equivalent S(1) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. Cu(1) is bonded to one S(5) and three equivalent S(4) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-74°. In(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)S4 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 Nd(1), two equivalent Nd(2), and one Cu(1) atom to form distorted SNd4Cu trigonal bipyramids that share corners with four equivalent S(4)Nd2InCu3 octahedra, corners with four equivalent S(2)Nd4In square pyramids, corners with two equivalent S(3)Nd3In2 trigonal bipyramids, corners with four equivalent S(1)Nd3In2 trigonal bipyramids, edges with two equivalent S(2)Nd4In square pyramids,  an edgeedge with one S(1)Nd3In2 trigonal bipyramid, edges with two equivalent S(3)Nd3In2 trigonal bipyramids, edges with two equivalent S(5)Nd4Cu trigonal bipyramids, and  a faceface with one S(4)Nd2InCu3 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. In the second S site, S(1) is bonded to three equivalent Nd(1) and two equivalent In(1) atoms to form SNd3In2 trigonal bipyramids that share corners with two equivalent S(4)Nd2InCu3 octahedra, corners with two equivalent S(2)Nd4In square pyramids, corners with four equivalent S(5)Nd4Cu trigonal bipyramids, corners with five equivalent S(3)Nd3In2 trigonal bipyramids, edges with three equivalent S(2)Nd4In square pyramids,  an edgeedge with one S(3)Nd3In2 trigonal bipyramid,  an edgeedge with one S(5)Nd4Cu trigonal bipyramid, and edges with four equivalent S(1)Nd3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 85°. In the third S site, S(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and one In(1) atom to form SNd4In square pyramids that share corners with three equivalent S(4)Nd2InCu3 octahedra, corners with two equivalent S(1)Nd3In2 trigonal bipyramids, corners with four equivalent S(5)Nd4Cu trigonal bipyramids,  an edgeedge with one S(4)Nd2InCu3 octahedra, edges with two equivalent S(2)Nd4In square pyramids, edges with two equivalent S(5)Nd4Cu trigonal bipyramids, edges with three equivalent S(1)Nd3In2 trigonal bipyramids, and edges with four equivalent S(3)Nd3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-37°. In the fourth S site, S(3) is bonded to one Nd(1), two equivalent Nd(2), and two equivalent In(1) atoms to form distorted SNd3In2 trigonal bipyramids that share corners with two equivalent S(4)Nd2InCu3 octahedra, corners with two equivalent S(5)Nd4Cu trigonal bipyramids, corners with four equivalent S(3)Nd3In2 trigonal bipyramids, corners with five equivalent S(1)Nd3In2 trigonal bipyramids, edges with two equivalent S(4)Nd2InCu3 octahedra, edges with four equivalent S(2)Nd4In square pyramids,  an edgeedge with one S(1)Nd3In2 trigonal bipyramid, and edges with two equivalent S(5)Nd4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the fifth S site, S(4) is bonded to two equivalent Nd(2), three equivalent Cu(1), and one In(1) atom to form distorted SNd2InCu3 octahedra that share corners with three equivalent S(2)Nd4In square pyramids, corners with two equivalent S(1)Nd3In2 trigonal bipyramids, corners with two equivalent S(3)Nd3In2 trigonal bipyramids, corners with four equivalent S(5)Nd4Cu trigonal bipyramids, edges with four equivalent S(4)Nd2InCu3 octahedra,  an edgeedge with one S(2)Nd4In square pyramid, edges with two equivalent S(3)Nd3In2 trigonal bipyramids, and  a faceface with one S(5)Nd4Cu trigonal bipyramid. is represented by the CIF file [CIF]
data_Nd2InCuS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.902
_cell_length_b   11.553
_cell_length_c   16.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   754.884
_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
  Nd  Nd0  1  0.250  0.136  0.406  1.0
  Nd  Nd1  1  0.250  0.636  0.094  1.0
  Nd  Nd2  1  0.750  0.864  0.594  1.0
  Nd  Nd3  1  0.750  0.364  0.906  1.0
  Nd  Nd4  1  0.250  0.477  0.320  1.0
  Nd  Nd5  1  0.250  0.977  0.180  1.0
  Nd  Nd6  1  0.750  0.523  0.680  1.0
  Nd  Nd7  1  0.750  0.023  0.820  1.0
  In  In8  1  0.250  0.194  0.639  1.0
  In  In9  1  0.250  0.694  0.861  1.0
  In  In10  1  0.750  0.806  0.361  1.0
  In  In11  1  0.750  0.306  0.139  1.0
  Cu  Cu12  1  0.250  0.583  0.496  1.0
  Cu  Cu13  1  0.250  0.083  0.004  1.0
  Cu  Cu14  1  0.750  0.417  0.504  1.0
  Cu  Cu15  1  0.750  0.917  0.996  1.0
  S  S16  1  0.250  0.891  0.463  1.0
  S  S17  1  0.250  0.391  0.037  1.0
  S  S18  1  0.750  0.109  0.537  1.0
  S  S19  1  0.750  0.609  0.963  1.0
  S  S20  1  0.250  0.485  0.806  1.0
  S  S21  1  0.250  0.985  0.694  1.0
  S  S22  1  0.750  0.515  0.194  1.0
  S  S23  1  0.750  0.015  0.306  1.0
  S  S24  1  0.250  0.741  0.270  1.0
  S  S25  1  0.250  0.241  0.230  1.0
  S  S26  1  0.750  0.259  0.730  1.0
  S  S27  1  0.750  0.759  0.770  1.0
  S  S28  1  0.250  0.402  0.579  1.0
  S  S29  1  0.250  0.902  0.921  1.0
  S  S30  1  0.750  0.598  0.421  1.0
  S  S31  1  0.750  0.098  0.079  1.0
  S  S32  1  0.250  0.682  0.613  1.0
  S  S33  1  0.250  0.182  0.887  1.0
  S  S34  1  0.750  0.318  0.387  1.0
  S  S35  1  0.750  0.818  0.113  1.0
[/CIF]
.
The material described by Nd2CuInS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(5), and three equivalent S(1) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. Cu(1) is bonded to one S(5) and three equivalent S(4) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-74°. In(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)S4 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 Nd(1), two equivalent Nd(2), and one Cu(1) atom to form distorted SNd4Cu trigonal bipyramids that share corners with four equivalent S(4)Nd2InCu3 octahedra, corners with four equivalent S(2)Nd4In square pyramids, corners with two equivalent S(3)Nd3In2 trigonal bipyramids, corners with four equivalent S(1)Nd3In2 trigonal bipyramids, edges with two equivalent S(2)Nd4In square pyramids,  an edgeedge with one S(1)Nd3In2 trigonal bipyramid, edges with two equivalent S(3)Nd3In2 trigonal bipyramids, edges with two equivalent S(5)Nd4Cu trigonal bipyramids, and  a faceface with one S(4)Nd2InCu3 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. In the second S site, S(1) is bonded to three equivalent Nd(1) and two equivalent In(1) atoms to form SNd3In2 trigonal bipyramids that share corners with two equivalent S(4)Nd2InCu3 octahedra, corners with two equivalent S(2)Nd4In square pyramids, corners with four equivalent S(5)Nd4Cu trigonal bipyramids, corners with five equivalent S(3)Nd3In2 trigonal bipyramids, edges with three equivalent S(2)Nd4In square pyramids,  an edgeedge with one S(3)Nd3In2 trigonal bipyramid,  an edgeedge with one S(5)Nd4Cu trigonal bipyramid, and edges with four equivalent S(1)Nd3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 85°. In the third S site, S(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and one In(1) atom to form SNd4In square pyramids that share corners with three equivalent S(4)Nd2InCu3 octahedra, corners with two equivalent S(1)Nd3In2 trigonal bipyramids, corners with four equivalent S(5)Nd4Cu trigonal bipyramids,  an edgeedge with one S(4)Nd2InCu3 octahedra, edges with two equivalent S(2)Nd4In square pyramids, edges with two equivalent S(5)Nd4Cu trigonal bipyramids, edges with three equivalent S(1)Nd3In2 trigonal bipyramids, and edges with four equivalent S(3)Nd3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-37°. In the fourth S site, S(3) is bonded to one Nd(1), two equivalent Nd(2), and two equivalent In(1) atoms to form distorted SNd3In2 trigonal bipyramids that share corners with two equivalent S(4)Nd2InCu3 octahedra, corners with two equivalent S(5)Nd4Cu trigonal bipyramids, corners with four equivalent S(3)Nd3In2 trigonal bipyramids, corners with five equivalent S(1)Nd3In2 trigonal bipyramids, edges with two equivalent S(4)Nd2InCu3 octahedra, edges with four equivalent S(2)Nd4In square pyramids,  an edgeedge with one S(1)Nd3In2 trigonal bipyramid, and edges with two equivalent S(5)Nd4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the fifth S site, S(4) is bonded to two equivalent Nd(2), three equivalent Cu(1), and one In(1) atom to form distorted SNd2InCu3 octahedra that share corners with three equivalent S(2)Nd4In square pyramids, corners with two equivalent S(1)Nd3In2 trigonal bipyramids, corners with two equivalent S(3)Nd3In2 trigonal bipyramids, corners with four equivalent S(5)Nd4Cu trigonal bipyramids, edges with four equivalent S(4)Nd2InCu3 octahedra,  an edgeedge with one S(2)Nd4In square pyramid, edges with two equivalent S(3)Nd3In2 trigonal bipyramids, and  a faceface with one S(5)Nd4Cu trigonal bipyramid. is represented by the CIF file [CIF]
data_Nd2InCuS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.902
_cell_length_b   11.553
_cell_length_c   16.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   754.884
_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
  Nd  Nd0  1  0.250  0.136  0.406  1.0
  Nd  Nd1  1  0.250  0.636  0.094  1.0
  Nd  Nd2  1  0.750  0.864  0.594  1.0
  Nd  Nd3  1  0.750  0.364  0.906  1.0
  Nd  Nd4  1  0.250  0.477  0.320  1.0
  Nd  Nd5  1  0.250  0.977  0.180  1.0
  Nd  Nd6  1  0.750  0.523  0.680  1.0
  Nd  Nd7  1  0.750  0.023  0.820  1.0
  In  In8  1  0.250  0.194  0.639  1.0
  In  In9  1  0.250  0.694  0.861  1.0
  In  In10  1  0.750  0.806  0.361  1.0
  In  In11  1  0.750  0.306  0.139  1.0
  Cu  Cu12  1  0.250  0.583  0.496  1.0
  Cu  Cu13  1  0.250  0.083  0.004  1.0
  Cu  Cu14  1  0.750  0.417  0.504  1.0
  Cu  Cu15  1  0.750  0.917  0.996  1.0
  S  S16  1  0.250  0.891  0.463  1.0
  S  S17  1  0.250  0.391  0.037  1.0
  S  S18  1  0.750  0.109  0.537  1.0
  S  S19  1  0.750  0.609  0.963  1.0
  S  S20  1  0.250  0.485  0.806  1.0
  S  S21  1  0.250  0.985  0.694  1.0
  S  S22  1  0.750  0.515  0.194  1.0
  S  S23  1  0.750  0.015  0.306  1.0
  S  S24  1  0.250  0.741  0.270  1.0
  S  S25  1  0.250  0.241  0.230  1.0
  S  S26  1  0.750  0.259  0.730  1.0
  S  S27  1  0.750  0.759  0.770  1.0
  S  S28  1  0.250  0.402  0.579  1.0
  S  S29  1  0.250  0.902  0.921  1.0
  S  S30  1  0.750  0.598  0.421  1.0
  S  S31  1  0.750  0.098  0.079  1.0
  S  S32  1  0.250  0.682  0.613  1.0
  S  S33  1  0.250  0.182  0.887  1.0
  S  S34  1  0.750  0.318  0.387  1.0
  S  S35  1  0.750  0.818  0.113  1.0
[/CIF]
.