The compound described by Na3InS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted NaS4 trigonal pyramids that share  a cornercorner with one Na(3)S6 octahedra, corners with four equivalent Na(2)S4 tetrahedra, corners with five equivalent In(1)S4 tetrahedra, corners with two equivalent Na(1)S4 trigonal pyramids, edges with two equivalent Na(1)S4 trigonal pyramids, and  a faceface with one Na(3)S6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Na site, Na(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted NaS4 tetrahedra that share corners with two equivalent Na(3)S6 octahedra, corners with two equivalent Na(2)S4 tetrahedra, corners with three equivalent In(1)S4 tetrahedra, corners with four equivalent Na(1)S4 trigonal pyramids,  an edgeedge with one Na(3)S6 octahedra, and  an edgeedge with one In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-52°. In the third Na site, Na(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted NaS6 octahedra that share corners with four equivalent Na(2)S4 tetrahedra, corners with four equivalent In(1)S4 tetrahedra, corners with two equivalent Na(1)S4 trigonal pyramids, edges with two equivalent Na(2)S4 tetrahedra, edges with two equivalent In(1)S4 tetrahedra, and faces with two equivalent Na(1)S4 trigonal pyramids. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. In(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form InS4 tetrahedra that share corners with two equivalent Na(3)S6 octahedra, corners with three equivalent Na(2)S4 tetrahedra, corners with five equivalent Na(1)S4 trigonal pyramids,  an edgeedge with one Na(3)S6 octahedra,  an edgeedge with one Na(2)S4 tetrahedra, and  an edgeedge with one In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-51°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), and two equivalent In(1) atoms. In the second S site, S(2) is bonded to one Na(2), one Na(3), three equivalent Na(1), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing SNa5In pentagonal pyramids. The corner-sharing octahedral tilt angles range from 9-60°. In the third S site, S(3) is bonded to one Na(3), two equivalent Na(2), two equivalent Na(4), and one In(1) atom to form a mixture of corner and edge-sharing SNa5In octahedra. The corner-sharing octahedral tilt angles are 15°. is represented by the CIF card [CIF]
data_Na3InS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.429
_cell_length_b   10.429
_cell_length_c   7.360
_cell_angle_alpha   69.226
_cell_angle_beta   69.226
_cell_angle_gamma   80.286
_symmetry_Int_Tables_number   1
_cell_volume   698.877
_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  0.010  0.173  0.455  1.0
  Na  Na1  1  0.827  0.990  0.045  1.0
  Na  Na2  1  0.990  0.827  0.545  1.0
  Na  Na3  1  0.173  0.010  0.955  1.0
  Na  Na4  1  0.230  0.363  0.590  1.0
  Na  Na5  1  0.637  0.770  0.910  1.0
  Na  Na6  1  0.770  0.637  0.410  1.0
  Na  Na7  1  0.363  0.230  0.090  1.0
  Na  Na8  1  0.722  0.278  0.750  1.0
  Na  Na9  1  0.278  0.722  0.250  1.0
  Na  Na10  1  0.438  0.562  0.750  1.0
  Na  Na11  1  0.562  0.438  0.250  1.0
  In  In12  1  0.428  0.916  0.403  1.0
  In  In13  1  0.572  0.084  0.597  1.0
  In  In14  1  0.916  0.428  0.903  1.0
  In  In15  1  0.084  0.572  0.097  1.0
  S  S16  1  0.885  0.413  0.265  1.0
  S  S17  1  0.413  0.885  0.765  1.0
  S  S18  1  0.587  0.115  0.235  1.0
  S  S19  1  0.115  0.587  0.735  1.0
  S  S20  1  0.995  0.217  0.816  1.0
  S  S21  1  0.783  0.005  0.684  1.0
  S  S22  1  0.005  0.783  0.184  1.0
  S  S23  1  0.217  0.995  0.316  1.0
  S  S24  1  0.705  0.528  0.827  1.0
  S  S25  1  0.472  0.295  0.673  1.0
  S  S26  1  0.295  0.472  0.173  1.0
  S  S27  1  0.528  0.705  0.327  1.0
[/CIF]
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The compound described by Na3InS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted NaS4 trigonal pyramids that share  a cornercorner with one Na(3)S6 octahedra, corners with four equivalent Na(2)S4 tetrahedra, corners with five equivalent In(1)S4 tetrahedra, corners with two equivalent Na(1)S4 trigonal pyramids, edges with two equivalent Na(1)S4 trigonal pyramids, and  a faceface with one Na(3)S6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Na site, Na(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted NaS4 tetrahedra that share corners with two equivalent Na(3)S6 octahedra, corners with two equivalent Na(2)S4 tetrahedra, corners with three equivalent In(1)S4 tetrahedra, corners with four equivalent Na(1)S4 trigonal pyramids,  an edgeedge with one Na(3)S6 octahedra, and  an edgeedge with one In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-52°. In the third Na site, Na(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted NaS6 octahedra that share corners with four equivalent Na(2)S4 tetrahedra, corners with four equivalent In(1)S4 tetrahedra, corners with two equivalent Na(1)S4 trigonal pyramids, edges with two equivalent Na(2)S4 tetrahedra, edges with two equivalent In(1)S4 tetrahedra, and faces with two equivalent Na(1)S4 trigonal pyramids. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. In(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form InS4 tetrahedra that share corners with two equivalent Na(3)S6 octahedra, corners with three equivalent Na(2)S4 tetrahedra, corners with five equivalent Na(1)S4 trigonal pyramids,  an edgeedge with one Na(3)S6 octahedra,  an edgeedge with one Na(2)S4 tetrahedra, and  an edgeedge with one In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-51°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), and two equivalent In(1) atoms. In the second S site, S(2) is bonded to one Na(2), one Na(3), three equivalent Na(1), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing SNa5In pentagonal pyramids. The corner-sharing octahedral tilt angles range from 9-60°. In the third S site, S(3) is bonded to one Na(3), two equivalent Na(2), two equivalent Na(4), and one In(1) atom to form a mixture of corner and edge-sharing SNa5In octahedra. The corner-sharing octahedral tilt angles are 15°. is represented by the CIF card [CIF]
data_Na3InS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.429
_cell_length_b   10.429
_cell_length_c   7.360
_cell_angle_alpha   69.226
_cell_angle_beta   69.226
_cell_angle_gamma   80.286
_symmetry_Int_Tables_number   1
_cell_volume   698.877
_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  0.010  0.173  0.455  1.0
  Na  Na1  1  0.827  0.990  0.045  1.0
  Na  Na2  1  0.990  0.827  0.545  1.0
  Na  Na3  1  0.173  0.010  0.955  1.0
  Na  Na4  1  0.230  0.363  0.590  1.0
  Na  Na5  1  0.637  0.770  0.910  1.0
  Na  Na6  1  0.770  0.637  0.410  1.0
  Na  Na7  1  0.363  0.230  0.090  1.0
  Na  Na8  1  0.722  0.278  0.750  1.0
  Na  Na9  1  0.278  0.722  0.250  1.0
  Na  Na10  1  0.438  0.562  0.750  1.0
  Na  Na11  1  0.562  0.438  0.250  1.0
  In  In12  1  0.428  0.916  0.403  1.0
  In  In13  1  0.572  0.084  0.597  1.0
  In  In14  1  0.916  0.428  0.903  1.0
  In  In15  1  0.084  0.572  0.097  1.0
  S  S16  1  0.885  0.413  0.265  1.0
  S  S17  1  0.413  0.885  0.765  1.0
  S  S18  1  0.587  0.115  0.235  1.0
  S  S19  1  0.115  0.587  0.735  1.0
  S  S20  1  0.995  0.217  0.816  1.0
  S  S21  1  0.783  0.005  0.684  1.0
  S  S22  1  0.005  0.783  0.184  1.0
  S  S23  1  0.217  0.995  0.316  1.0
  S  S24  1  0.705  0.528  0.827  1.0
  S  S25  1  0.472  0.295  0.673  1.0
  S  S26  1  0.295  0.472  0.173  1.0
  S  S27  1  0.528  0.705  0.327  1.0
[/CIF]
.