The material structure described by CNS3 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hexasulfide, dicyano molecules. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one N(2) and one S(4) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one N(1) and one S(6) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one C(2) atom. In the second N site, N(2) is bonded in a single-bond geometry to one C(1) atom. There are six inequivalent S sites. In the first S site, S(5) is bonded in a water-like geometry to one S(1) and one S(6) atom. In the second S site, S(6) is bonded in a water-like geometry to one C(2) and one S(5) atom. In the third S site, S(1) is bonded in a water-like geometry to one S(2) and one S(5) atom. In the fourth S site, S(2) is bonded in a water-like geometry to one S(1) and one S(3) atom. In the fifth S site, S(3) is bonded in a water-like geometry to one S(2) and one S(4) atom. In the sixth S site, S(4) is bonded in a water-like geometry to one C(1) and one S(3) atom. is represented by the CIF file [CIF]
data_CS3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.118
_cell_length_b   11.118
_cell_length_c   17.811
_cell_angle_alpha   65.952
_cell_angle_beta   65.952
_cell_angle_gamma   31.227
_symmetry_Int_Tables_number   1
_cell_volume   1034.227
_cell_formula_units_Z   8
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
  C  C0  1  0.163  0.642  0.854  1.0
  C  C1  1  0.358  0.837  0.646  1.0
  C  C2  1  0.837  0.358  0.146  1.0
  C  C3  1  0.642  0.163  0.354  1.0
  C  C4  1  0.570  0.285  0.145  1.0
  C  C5  1  0.715  0.430  0.355  1.0
  C  C6  1  0.430  0.715  0.855  1.0
  C  C7  1  0.285  0.570  0.645  1.0
  S  S8  1  0.083  0.495  0.103  1.0
  S  S9  1  0.505  0.917  0.397  1.0
  S  S10  1  0.917  0.505  0.897  1.0
  S  S11  1  0.495  0.083  0.603  1.0
  S  S12  1  0.762  0.833  0.061  1.0
  S  S13  1  0.167  0.238  0.439  1.0
  S  S14  1  0.238  0.167  0.939  1.0
  S  S15  1  0.833  0.762  0.561  1.0
  S  S16  1  0.820  0.973  0.975  1.0
  S  S17  1  0.027  0.180  0.525  1.0
  S  S18  1  0.180  0.027  0.025  1.0
  S  S19  1  0.973  0.820  0.475  1.0
  S  S20  1  0.878  0.919  0.857  1.0
  S  S21  1  0.081  0.122  0.643  1.0
  S  S22  1  0.122  0.081  0.143  1.0
  S  S23  1  0.919  0.878  0.357  1.0
  S  S24  1  0.517  0.121  0.697  1.0
  S  S25  1  0.879  0.483  0.803  1.0
  S  S26  1  0.483  0.879  0.303  1.0
  S  S27  1  0.121  0.517  0.197  1.0
  S  S28  1  0.565  0.288  0.645  1.0
  S  S29  1  0.712  0.435  0.855  1.0
  S  S30  1  0.435  0.712  0.355  1.0
  S  S31  1  0.288  0.565  0.145  1.0
  N  N32  1  0.769  0.092  0.145  1.0
  N  N33  1  0.908  0.231  0.355  1.0
  N  N34  1  0.231  0.908  0.855  1.0
  N  N35  1  0.092  0.769  0.645  1.0
  N  N36  1  0.360  0.447  0.850  1.0
  N  N37  1  0.553  0.640  0.650  1.0
  N  N38  1  0.640  0.553  0.150  1.0
  N  N39  1  0.447  0.360  0.350  1.0
[/CIF]
.
The material structure described by CNS3 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hexasulfide, dicyano molecules. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one N(2) and one S(4) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one N(1) and one S(6) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one C(2) atom. In the second N site, N(2) is bonded in a single-bond geometry to one C(1) atom. There are six inequivalent S sites. In the first S site, S(5) is bonded in a water-like geometry to one S(1) and one S(6) atom. In the second S site, S(6) is bonded in a water-like geometry to one C(2) and one S(5) atom. In the third S site, S(1) is bonded in a water-like geometry to one S(2) and one S(5) atom. In the fourth S site, S(2) is bonded in a water-like geometry to one S(1) and one S(3) atom. In the fifth S site, S(3) is bonded in a water-like geometry to one S(2) and one S(4) atom. In the sixth S site, S(4) is bonded in a water-like geometry to one C(1) and one S(3) atom. is represented by the CIF file [CIF]
data_CS3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.118
_cell_length_b   11.118
_cell_length_c   17.811
_cell_angle_alpha   65.952
_cell_angle_beta   65.952
_cell_angle_gamma   31.227
_symmetry_Int_Tables_number   1
_cell_volume   1034.227
_cell_formula_units_Z   8
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
  C  C0  1  0.163  0.642  0.854  1.0
  C  C1  1  0.358  0.837  0.646  1.0
  C  C2  1  0.837  0.358  0.146  1.0
  C  C3  1  0.642  0.163  0.354  1.0
  C  C4  1  0.570  0.285  0.145  1.0
  C  C5  1  0.715  0.430  0.355  1.0
  C  C6  1  0.430  0.715  0.855  1.0
  C  C7  1  0.285  0.570  0.645  1.0
  S  S8  1  0.083  0.495  0.103  1.0
  S  S9  1  0.505  0.917  0.397  1.0
  S  S10  1  0.917  0.505  0.897  1.0
  S  S11  1  0.495  0.083  0.603  1.0
  S  S12  1  0.762  0.833  0.061  1.0
  S  S13  1  0.167  0.238  0.439  1.0
  S  S14  1  0.238  0.167  0.939  1.0
  S  S15  1  0.833  0.762  0.561  1.0
  S  S16  1  0.820  0.973  0.975  1.0
  S  S17  1  0.027  0.180  0.525  1.0
  S  S18  1  0.180  0.027  0.025  1.0
  S  S19  1  0.973  0.820  0.475  1.0
  S  S20  1  0.878  0.919  0.857  1.0
  S  S21  1  0.081  0.122  0.643  1.0
  S  S22  1  0.122  0.081  0.143  1.0
  S  S23  1  0.919  0.878  0.357  1.0
  S  S24  1  0.517  0.121  0.697  1.0
  S  S25  1  0.879  0.483  0.803  1.0
  S  S26  1  0.483  0.879  0.303  1.0
  S  S27  1  0.121  0.517  0.197  1.0
  S  S28  1  0.565  0.288  0.645  1.0
  S  S29  1  0.712  0.435  0.855  1.0
  S  S30  1  0.435  0.712  0.355  1.0
  S  S31  1  0.288  0.565  0.145  1.0
  N  N32  1  0.769  0.092  0.145  1.0
  N  N33  1  0.908  0.231  0.355  1.0
  N  N34  1  0.231  0.908  0.855  1.0
  N  N35  1  0.092  0.769  0.645  1.0
  N  N36  1  0.360  0.447  0.850  1.0
  N  N37  1  0.553  0.640  0.650  1.0
  N  N38  1  0.640  0.553  0.150  1.0
  N  N39  1  0.447  0.360  0.350  1.0
[/CIF]
.