The crystal structure described by Nd4In5S13 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(6), and two equivalent S(7) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(5), two equivalent S(6), and two equivalent S(7) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(2), one S(5), and two equivalent S(3) atoms to form distorted InS4 tetrahedra that share  a cornercorner with one In(2)S6 octahedra, corners with two equivalent In(3)S6 octahedra, and corners with two equivalent In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second In site, In(2) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form InS6 octahedra that share corners with two equivalent In(2)S6 octahedra, corners with two equivalent In(3)S6 octahedra,  a cornercorner with one In(1)S4 tetrahedra, and edges with three equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third In site, In(3) is bonded to two equivalent S(4) and four equivalent S(5) atoms to form InS6 octahedra that share corners with four equivalent In(2)S6 octahedra, corners with four equivalent In(1)S4 tetrahedra, and edges with two equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are seven inequivalent S sites. In the first S site, S(5) is bonded in a 5-coordinate geometry to two equivalent Nd(2), one In(1), and two equivalent In(3) atoms. In the second S site, S(6) is bonded to two equivalent Nd(1), two equivalent Nd(2), and one In(2) atom to form distorted SNd4In trigonal bipyramids that share corners with three equivalent S(2)Nd2In2 tetrahedra,  an edgeedge with one S(2)Nd2In2 tetrahedra, edges with two equivalent S(3)Nd2In2 tetrahedra, edges with two equivalent S(6)Nd4In trigonal bipyramids, and edges with two equivalent S(4)NdIn3 trigonal pyramids. In the third S site, S(7) is bonded in a distorted square co-planar geometry to two equivalent Nd(1) and two equivalent Nd(2) atoms. In the fourth S site, S(1) is bonded in a distorted square co-planar geometry to four equivalent In(2) atoms. In the fifth S site, S(2) is bonded to two equivalent Nd(1), one In(1), and one In(2) atom to form SNd2In2 tetrahedra that share corners with two equivalent S(2)Nd2In2 tetrahedra, corners with four equivalent S(3)Nd2In2 tetrahedra, corners with three equivalent S(6)Nd4In trigonal bipyramids, corners with two equivalent S(4)NdIn3 trigonal pyramids, and  an edgeedge with one S(6)Nd4In trigonal bipyramid. In the sixth S site, S(3) is bonded to one Nd(1), one Nd(2), and two equivalent In(1) atoms to form SNd2In2 tetrahedra that share corners with two equivalent S(3)Nd2In2 tetrahedra, corners with four equivalent S(2)Nd2In2 tetrahedra,  a cornercorner with one S(4)NdIn3 trigonal pyramid, and edges with two equivalent S(6)Nd4In trigonal bipyramids. In the seventh S site, S(4) is bonded to one Nd(2), one In(3), and two equivalent In(2) atoms to form distorted SNdIn3 trigonal pyramids that share  a cornercorner with one S(3)Nd2In2 tetrahedra, corners with two equivalent S(2)Nd2In2 tetrahedra, corners with three equivalent S(4)NdIn3 trigonal pyramids, and edges with two equivalent S(6)Nd4In trigonal bipyramids. is represented by the CIF card [CIF]
data_Nd4In5S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.973
_cell_length_b   12.004
_cell_length_c   21.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1035.119
_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
  Nd  Nd0  1  0.000  0.482  0.831  1.0
  Nd  Nd1  1  0.000  0.518  0.169  1.0
  Nd  Nd2  1  0.000  0.982  0.669  1.0
  Nd  Nd3  1  0.000  0.018  0.331  1.0
  Nd  Nd4  1  0.000  0.669  0.342  1.0
  Nd  Nd5  1  0.000  0.331  0.658  1.0
  Nd  Nd6  1  0.000  0.169  0.158  1.0
  Nd  Nd7  1  0.000  0.831  0.842  1.0
  In  In8  1  0.500  0.654  0.670  1.0
  In  In9  1  0.500  0.346  0.330  1.0
  In  In10  1  0.500  0.154  0.830  1.0
  In  In11  1  0.500  0.846  0.170  1.0
  In  In12  1  0.500  0.845  0.493  1.0
  In  In13  1  0.500  0.155  0.507  1.0
  In  In14  1  0.500  0.345  0.007  1.0
  In  In15  1  0.500  0.655  0.993  1.0
  In  In16  1  0.000  0.500  0.500  1.0
  In  In17  1  0.000  0.000  0.000  1.0
  S  S18  1  0.000  0.000  0.500  1.0
  S  S19  1  0.000  0.500  0.000  1.0
  S  S20  1  0.500  0.838  0.613  1.0
  S  S21  1  0.500  0.162  0.387  1.0
  S  S22  1  0.500  0.338  0.887  1.0
  S  S23  1  0.500  0.662  0.113  1.0
  S  S24  1  0.000  0.669  0.739  1.0
  S  S25  1  0.000  0.331  0.261  1.0
  S  S26  1  0.000  0.169  0.761  1.0
  S  S27  1  0.000  0.831  0.239  1.0
  S  S28  1  0.000  0.703  0.477  1.0
  S  S29  1  0.000  0.297  0.523  1.0
  S  S30  1  0.000  0.203  0.023  1.0
  S  S31  1  0.000  0.797  0.977  1.0
  S  S32  1  0.500  0.498  0.592  1.0
  S  S33  1  0.500  0.502  0.408  1.0
  S  S34  1  0.500  0.998  0.908  1.0
  S  S35  1  0.500  0.002  0.092  1.0
  S  S36  1  0.500  0.652  0.867  1.0
  S  S37  1  0.500  0.348  0.133  1.0
  S  S38  1  0.500  0.152  0.633  1.0
  S  S39  1  0.500  0.848  0.367  1.0
  S  S40  1  0.500  0.079  0.239  1.0
  S  S41  1  0.500  0.921  0.761  1.0
  S  S42  1  0.500  0.579  0.261  1.0
  S  S43  1  0.500  0.421  0.739  1.0
[/CIF]
.
The crystal structure described by Nd4In5S13 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(6), and two equivalent S(7) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(5), two equivalent S(6), and two equivalent S(7) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(2), one S(5), and two equivalent S(3) atoms to form distorted InS4 tetrahedra that share  a cornercorner with one In(2)S6 octahedra, corners with two equivalent In(3)S6 octahedra, and corners with two equivalent In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second In site, In(2) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form InS6 octahedra that share corners with two equivalent In(2)S6 octahedra, corners with two equivalent In(3)S6 octahedra,  a cornercorner with one In(1)S4 tetrahedra, and edges with three equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third In site, In(3) is bonded to two equivalent S(4) and four equivalent S(5) atoms to form InS6 octahedra that share corners with four equivalent In(2)S6 octahedra, corners with four equivalent In(1)S4 tetrahedra, and edges with two equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are seven inequivalent S sites. In the first S site, S(5) is bonded in a 5-coordinate geometry to two equivalent Nd(2), one In(1), and two equivalent In(3) atoms. In the second S site, S(6) is bonded to two equivalent Nd(1), two equivalent Nd(2), and one In(2) atom to form distorted SNd4In trigonal bipyramids that share corners with three equivalent S(2)Nd2In2 tetrahedra,  an edgeedge with one S(2)Nd2In2 tetrahedra, edges with two equivalent S(3)Nd2In2 tetrahedra, edges with two equivalent S(6)Nd4In trigonal bipyramids, and edges with two equivalent S(4)NdIn3 trigonal pyramids. In the third S site, S(7) is bonded in a distorted square co-planar geometry to two equivalent Nd(1) and two equivalent Nd(2) atoms. In the fourth S site, S(1) is bonded in a distorted square co-planar geometry to four equivalent In(2) atoms. In the fifth S site, S(2) is bonded to two equivalent Nd(1), one In(1), and one In(2) atom to form SNd2In2 tetrahedra that share corners with two equivalent S(2)Nd2In2 tetrahedra, corners with four equivalent S(3)Nd2In2 tetrahedra, corners with three equivalent S(6)Nd4In trigonal bipyramids, corners with two equivalent S(4)NdIn3 trigonal pyramids, and  an edgeedge with one S(6)Nd4In trigonal bipyramid. In the sixth S site, S(3) is bonded to one Nd(1), one Nd(2), and two equivalent In(1) atoms to form SNd2In2 tetrahedra that share corners with two equivalent S(3)Nd2In2 tetrahedra, corners with four equivalent S(2)Nd2In2 tetrahedra,  a cornercorner with one S(4)NdIn3 trigonal pyramid, and edges with two equivalent S(6)Nd4In trigonal bipyramids. In the seventh S site, S(4) is bonded to one Nd(2), one In(3), and two equivalent In(2) atoms to form distorted SNdIn3 trigonal pyramids that share  a cornercorner with one S(3)Nd2In2 tetrahedra, corners with two equivalent S(2)Nd2In2 tetrahedra, corners with three equivalent S(4)NdIn3 trigonal pyramids, and edges with two equivalent S(6)Nd4In trigonal bipyramids. is represented by the CIF card [CIF]
data_Nd4In5S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.973
_cell_length_b   12.004
_cell_length_c   21.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1035.119
_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
  Nd  Nd0  1  0.000  0.482  0.831  1.0
  Nd  Nd1  1  0.000  0.518  0.169  1.0
  Nd  Nd2  1  0.000  0.982  0.669  1.0
  Nd  Nd3  1  0.000  0.018  0.331  1.0
  Nd  Nd4  1  0.000  0.669  0.342  1.0
  Nd  Nd5  1  0.000  0.331  0.658  1.0
  Nd  Nd6  1  0.000  0.169  0.158  1.0
  Nd  Nd7  1  0.000  0.831  0.842  1.0
  In  In8  1  0.500  0.654  0.670  1.0
  In  In9  1  0.500  0.346  0.330  1.0
  In  In10  1  0.500  0.154  0.830  1.0
  In  In11  1  0.500  0.846  0.170  1.0
  In  In12  1  0.500  0.845  0.493  1.0
  In  In13  1  0.500  0.155  0.507  1.0
  In  In14  1  0.500  0.345  0.007  1.0
  In  In15  1  0.500  0.655  0.993  1.0
  In  In16  1  0.000  0.500  0.500  1.0
  In  In17  1  0.000  0.000  0.000  1.0
  S  S18  1  0.000  0.000  0.500  1.0
  S  S19  1  0.000  0.500  0.000  1.0
  S  S20  1  0.500  0.838  0.613  1.0
  S  S21  1  0.500  0.162  0.387  1.0
  S  S22  1  0.500  0.338  0.887  1.0
  S  S23  1  0.500  0.662  0.113  1.0
  S  S24  1  0.000  0.669  0.739  1.0
  S  S25  1  0.000  0.331  0.261  1.0
  S  S26  1  0.000  0.169  0.761  1.0
  S  S27  1  0.000  0.831  0.239  1.0
  S  S28  1  0.000  0.703  0.477  1.0
  S  S29  1  0.000  0.297  0.523  1.0
  S  S30  1  0.000  0.203  0.023  1.0
  S  S31  1  0.000  0.797  0.977  1.0
  S  S32  1  0.500  0.498  0.592  1.0
  S  S33  1  0.500  0.502  0.408  1.0
  S  S34  1  0.500  0.998  0.908  1.0
  S  S35  1  0.500  0.002  0.092  1.0
  S  S36  1  0.500  0.652  0.867  1.0
  S  S37  1  0.500  0.348  0.133  1.0
  S  S38  1  0.500  0.152  0.633  1.0
  S  S39  1  0.500  0.848  0.367  1.0
  S  S40  1  0.500  0.079  0.239  1.0
  S  S41  1  0.500  0.921  0.761  1.0
  S  S42  1  0.500  0.579  0.261  1.0
  S  S43  1  0.500  0.421  0.739  1.0
[/CIF]
.