The crystal structure described by NaIn3S5 crystallizes in the orthorhombic Pbam space group. Na(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are four inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(2), two equivalent S(4), and two equivalent S(5) atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 4-59°. In the second In site, In(2) is bonded to one S(4), one S(5), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. In the third In site, In(3) is bonded to two equivalent S(3) and four equivalent S(4) atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth In site, In(4) is bonded to two equivalent S(5) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are five inequivalent S sites. In the first S site, S(5) is bonded in a rectangular see-saw-like geometry to one In(2), one In(4), and two equivalent In(1) atoms. In the second S site, S(1) is bonded to two equivalent Na(1), one In(1), and two equivalent In(4) atoms to form SNa2In3 trigonal bipyramids that share corners with two equivalent S(3)Na2In3 square pyramids, corners with two equivalent S(1)Na2In3 trigonal bipyramids, corners with three equivalent S(2)Na2In3 trigonal bipyramids, edges with two equivalent S(4)NaIn5 octahedra,  an edgeedge with one S(3)Na2In3 square pyramid,  an edgeedge with one S(2)Na2In3 trigonal bipyramid, and edges with three equivalent S(1)Na2In3 trigonal bipyramids. In the third S site, S(2) is bonded to two equivalent Na(1), one In(1), and two equivalent In(2) atoms to form distorted SNa2In3 trigonal bipyramids that share corners with two equivalent S(4)NaIn5 octahedra, corners with four equivalent S(3)Na2In3 square pyramids, corners with three equivalent S(1)Na2In3 trigonal bipyramids, edges with two equivalent S(4)NaIn5 octahedra, edges with two equivalent S(3)Na2In3 square pyramids,  an edgeedge with one S(1)Na2In3 trigonal bipyramid, and edges with two equivalent S(2)Na2In3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the fourth S site, S(3) is bonded to two equivalent Na(1), one In(3), and two equivalent In(2) atoms to form SNa2In3 square pyramids that share  a cornercorner with one S(3)Na2In3 square pyramid, corners with two equivalent S(1)Na2In3 trigonal bipyramids, corners with four equivalent S(2)Na2In3 trigonal bipyramids, edges with four equivalent S(4)NaIn5 octahedra, edges with two equivalent S(3)Na2In3 square pyramids,  an edgeedge with one S(1)Na2In3 trigonal bipyramid, and edges with two equivalent S(2)Na2In3 trigonal bipyramids. In the fifth S site, S(4) is bonded to one Na(1), one In(2), two equivalent In(1), and two equivalent In(3) atoms to form SNaIn5 octahedra that share corners with two equivalent S(4)NaIn5 octahedra, corners with two equivalent S(2)Na2In3 trigonal bipyramids, edges with three equivalent S(4)NaIn5 octahedra, edges with four equivalent S(3)Na2In3 square pyramids, edges with two equivalent S(1)Na2In3 trigonal bipyramids, and edges with two equivalent S(2)Na2In3 trigonal bipyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaIn3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.852
_cell_length_b   12.667
_cell_length_c   16.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   796.321
_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
  Na  Na0  1  0.000  0.750  0.374  1.0
  Na  Na1  1  0.000  0.250  0.626  1.0
  Na  Na2  1  0.000  0.250  0.126  1.0
  Na  Na3  1  0.000  0.750  0.874  1.0
  In  In4  1  0.500  0.793  0.123  1.0
  In  In5  1  0.500  0.207  0.877  1.0
  In  In6  1  0.500  0.293  0.377  1.0
  In  In7  1  0.500  0.707  0.623  1.0
  In  In8  1  0.000  0.540  0.198  1.0
  In  In9  1  0.000  0.460  0.802  1.0
  In  In10  1  0.000  0.040  0.302  1.0
  In  In11  1  0.000  0.960  0.698  1.0
  In  In12  1  0.500  0.500  0.000  1.0
  In  In13  1  0.500  0.000  0.500  1.0
  In  In14  1  0.000  0.500  0.500  1.0
  In  In15  1  0.000  0.000  0.000  1.0
  S  S16  1  0.500  0.639  0.475  1.0
  S  S17  1  0.500  0.361  0.525  1.0
  S  S18  1  0.500  0.139  0.025  1.0
  S  S19  1  0.500  0.861  0.975  1.0
  S  S20  1  0.500  0.670  0.246  1.0
  S  S21  1  0.500  0.330  0.754  1.0
  S  S22  1  0.500  0.170  0.254  1.0
  S  S23  1  0.500  0.830  0.746  1.0
  S  S24  1  0.500  0.917  0.358  1.0
  S  S25  1  0.500  0.083  0.642  1.0
  S  S26  1  0.500  0.417  0.142  1.0
  S  S27  1  0.500  0.583  0.858  1.0
  S  S28  1  0.000  0.638  0.055  1.0
  S  S29  1  0.000  0.362  0.945  1.0
  S  S30  1  0.000  0.138  0.445  1.0
  S  S31  1  0.000  0.862  0.555  1.0
  S  S32  1  0.000  0.925  0.158  1.0
  S  S33  1  0.000  0.075  0.842  1.0
  S  S34  1  0.000  0.425  0.342  1.0
  S  S35  1  0.000  0.575  0.658  1.0
[/CIF]
.
The crystal structure described by NaIn3S5 crystallizes in the orthorhombic Pbam space group. Na(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are four inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(2), two equivalent S(4), and two equivalent S(5) atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 4-59°. In the second In site, In(2) is bonded to one S(4), one S(5), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. In the third In site, In(3) is bonded to two equivalent S(3) and four equivalent S(4) atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth In site, In(4) is bonded to two equivalent S(5) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are five inequivalent S sites. In the first S site, S(5) is bonded in a rectangular see-saw-like geometry to one In(2), one In(4), and two equivalent In(1) atoms. In the second S site, S(1) is bonded to two equivalent Na(1), one In(1), and two equivalent In(4) atoms to form SNa2In3 trigonal bipyramids that share corners with two equivalent S(3)Na2In3 square pyramids, corners with two equivalent S(1)Na2In3 trigonal bipyramids, corners with three equivalent S(2)Na2In3 trigonal bipyramids, edges with two equivalent S(4)NaIn5 octahedra,  an edgeedge with one S(3)Na2In3 square pyramid,  an edgeedge with one S(2)Na2In3 trigonal bipyramid, and edges with three equivalent S(1)Na2In3 trigonal bipyramids. In the third S site, S(2) is bonded to two equivalent Na(1), one In(1), and two equivalent In(2) atoms to form distorted SNa2In3 trigonal bipyramids that share corners with two equivalent S(4)NaIn5 octahedra, corners with four equivalent S(3)Na2In3 square pyramids, corners with three equivalent S(1)Na2In3 trigonal bipyramids, edges with two equivalent S(4)NaIn5 octahedra, edges with two equivalent S(3)Na2In3 square pyramids,  an edgeedge with one S(1)Na2In3 trigonal bipyramid, and edges with two equivalent S(2)Na2In3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the fourth S site, S(3) is bonded to two equivalent Na(1), one In(3), and two equivalent In(2) atoms to form SNa2In3 square pyramids that share  a cornercorner with one S(3)Na2In3 square pyramid, corners with two equivalent S(1)Na2In3 trigonal bipyramids, corners with four equivalent S(2)Na2In3 trigonal bipyramids, edges with four equivalent S(4)NaIn5 octahedra, edges with two equivalent S(3)Na2In3 square pyramids,  an edgeedge with one S(1)Na2In3 trigonal bipyramid, and edges with two equivalent S(2)Na2In3 trigonal bipyramids. In the fifth S site, S(4) is bonded to one Na(1), one In(2), two equivalent In(1), and two equivalent In(3) atoms to form SNaIn5 octahedra that share corners with two equivalent S(4)NaIn5 octahedra, corners with two equivalent S(2)Na2In3 trigonal bipyramids, edges with three equivalent S(4)NaIn5 octahedra, edges with four equivalent S(3)Na2In3 square pyramids, edges with two equivalent S(1)Na2In3 trigonal bipyramids, and edges with two equivalent S(2)Na2In3 trigonal bipyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaIn3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.852
_cell_length_b   12.667
_cell_length_c   16.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   796.321
_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
  Na  Na0  1  0.000  0.750  0.374  1.0
  Na  Na1  1  0.000  0.250  0.626  1.0
  Na  Na2  1  0.000  0.250  0.126  1.0
  Na  Na3  1  0.000  0.750  0.874  1.0
  In  In4  1  0.500  0.793  0.123  1.0
  In  In5  1  0.500  0.207  0.877  1.0
  In  In6  1  0.500  0.293  0.377  1.0
  In  In7  1  0.500  0.707  0.623  1.0
  In  In8  1  0.000  0.540  0.198  1.0
  In  In9  1  0.000  0.460  0.802  1.0
  In  In10  1  0.000  0.040  0.302  1.0
  In  In11  1  0.000  0.960  0.698  1.0
  In  In12  1  0.500  0.500  0.000  1.0
  In  In13  1  0.500  0.000  0.500  1.0
  In  In14  1  0.000  0.500  0.500  1.0
  In  In15  1  0.000  0.000  0.000  1.0
  S  S16  1  0.500  0.639  0.475  1.0
  S  S17  1  0.500  0.361  0.525  1.0
  S  S18  1  0.500  0.139  0.025  1.0
  S  S19  1  0.500  0.861  0.975  1.0
  S  S20  1  0.500  0.670  0.246  1.0
  S  S21  1  0.500  0.330  0.754  1.0
  S  S22  1  0.500  0.170  0.254  1.0
  S  S23  1  0.500  0.830  0.746  1.0
  S  S24  1  0.500  0.917  0.358  1.0
  S  S25  1  0.500  0.083  0.642  1.0
  S  S26  1  0.500  0.417  0.142  1.0
  S  S27  1  0.500  0.583  0.858  1.0
  S  S28  1  0.000  0.638  0.055  1.0
  S  S29  1  0.000  0.362  0.945  1.0
  S  S30  1  0.000  0.138  0.445  1.0
  S  S31  1  0.000  0.862  0.555  1.0
  S  S32  1  0.000  0.925  0.158  1.0
  S  S33  1  0.000  0.075  0.842  1.0
  S  S34  1  0.000  0.425  0.342  1.0
  S  S35  1  0.000  0.575  0.658  1.0
[/CIF]
.