The material structure described by NHS3 is Indium-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,2,3,5,6,7,4,8-hexathiadiazocane molecules. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one H(1) and two equivalent S(1) atoms. In the second N site, N(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent S(3) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one N(1) and one S(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one S(1) and one S(3) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to one N(2) and one S(2) atom. is represented by the CIF file [CIF]
data_HS3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.455
_cell_length_b   8.474
_cell_length_c   13.351
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   843.346
_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
  H  H0  1  0.351  0.823  0.250  1.0
  H  H1  1  0.149  0.323  0.250  1.0
  H  H2  1  0.649  0.177  0.750  1.0
  H  H3  1  0.851  0.677  0.750  1.0
  H  H4  1  0.634  0.643  0.250  1.0
  H  H5  1  0.866  0.143  0.250  1.0
  H  H6  1  0.366  0.357  0.750  1.0
  H  H7  1  0.134  0.857  0.750  1.0
  S  S8  1  0.272  0.626  0.138  1.0
  S  S9  1  0.228  0.126  0.362  1.0
  S  S10  1  0.728  0.374  0.638  1.0
  S  S11  1  0.772  0.874  0.862  1.0
  S  S12  1  0.728  0.374  0.862  1.0
  S  S13  1  0.772  0.874  0.638  1.0
  S  S14  1  0.272  0.626  0.362  1.0
  S  S15  1  0.228  0.126  0.138  1.0
  S  S16  1  0.017  0.698  0.099  1.0
  S  S17  1  0.483  0.198  0.401  1.0
  S  S18  1  0.983  0.302  0.599  1.0
  S  S19  1  0.517  0.802  0.901  1.0
  S  S20  1  0.983  0.302  0.901  1.0
  S  S21  1  0.517  0.802  0.599  1.0
  S  S22  1  0.017  0.698  0.401  1.0
  S  S23  1  0.483  0.198  0.099  1.0
  S  S24  1  0.833  0.523  0.139  1.0
  S  S25  1  0.667  0.023  0.361  1.0
  S  S26  1  0.167  0.477  0.639  1.0
  S  S27  1  0.333  0.977  0.861  1.0
  S  S28  1  0.167  0.477  0.861  1.0
  S  S29  1  0.333  0.977  0.639  1.0
  S  S30  1  0.833  0.523  0.361  1.0
  S  S31  1  0.667  0.023  0.139  1.0
  N  N32  1  0.335  0.703  0.250  1.0
  N  N33  1  0.165  0.203  0.250  1.0
  N  N34  1  0.665  0.297  0.750  1.0
  N  N35  1  0.835  0.797  0.750  1.0
  N  N36  1  0.740  0.565  0.250  1.0
  N  N37  1  0.760  0.065  0.250  1.0
  N  N38  1  0.260  0.435  0.750  1.0
  N  N39  1  0.240  0.935  0.750  1.0
[/CIF]
.
The material structure described by NHS3 is Indium-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,2,3,5,6,7,4,8-hexathiadiazocane molecules. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one H(1) and two equivalent S(1) atoms. In the second N site, N(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent S(3) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one N(1) and one S(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one S(1) and one S(3) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to one N(2) and one S(2) atom. is represented by the CIF file [CIF]
data_HS3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.455
_cell_length_b   8.474
_cell_length_c   13.351
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   843.346
_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
  H  H0  1  0.351  0.823  0.250  1.0
  H  H1  1  0.149  0.323  0.250  1.0
  H  H2  1  0.649  0.177  0.750  1.0
  H  H3  1  0.851  0.677  0.750  1.0
  H  H4  1  0.634  0.643  0.250  1.0
  H  H5  1  0.866  0.143  0.250  1.0
  H  H6  1  0.366  0.357  0.750  1.0
  H  H7  1  0.134  0.857  0.750  1.0
  S  S8  1  0.272  0.626  0.138  1.0
  S  S9  1  0.228  0.126  0.362  1.0
  S  S10  1  0.728  0.374  0.638  1.0
  S  S11  1  0.772  0.874  0.862  1.0
  S  S12  1  0.728  0.374  0.862  1.0
  S  S13  1  0.772  0.874  0.638  1.0
  S  S14  1  0.272  0.626  0.362  1.0
  S  S15  1  0.228  0.126  0.138  1.0
  S  S16  1  0.017  0.698  0.099  1.0
  S  S17  1  0.483  0.198  0.401  1.0
  S  S18  1  0.983  0.302  0.599  1.0
  S  S19  1  0.517  0.802  0.901  1.0
  S  S20  1  0.983  0.302  0.901  1.0
  S  S21  1  0.517  0.802  0.599  1.0
  S  S22  1  0.017  0.698  0.401  1.0
  S  S23  1  0.483  0.198  0.099  1.0
  S  S24  1  0.833  0.523  0.139  1.0
  S  S25  1  0.667  0.023  0.361  1.0
  S  S26  1  0.167  0.477  0.639  1.0
  S  S27  1  0.333  0.977  0.861  1.0
  S  S28  1  0.167  0.477  0.861  1.0
  S  S29  1  0.333  0.977  0.639  1.0
  S  S30  1  0.833  0.523  0.361  1.0
  S  S31  1  0.667  0.023  0.139  1.0
  N  N32  1  0.335  0.703  0.250  1.0
  N  N33  1  0.165  0.203  0.250  1.0
  N  N34  1  0.665  0.297  0.750  1.0
  N  N35  1  0.835  0.797  0.750  1.0
  N  N36  1  0.740  0.565  0.250  1.0
  N  N37  1  0.760  0.065  0.250  1.0
  N  N38  1  0.260  0.435  0.750  1.0
  N  N39  1  0.240  0.935  0.750  1.0
[/CIF]
.