The structure described by TiS4(NCl)4 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiS4(NCl)4 clusters. Ti(1) is bonded in an octahedral geometry to one N(1), one N(2), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ti(1), one S(3), and one S(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ti(1), one S(1), and one S(4) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one S(2) and one S(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one N(2) and one N(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(3) and one N(4) atom. In the third S site, S(3) is bonded in a water-like geometry to one N(1) and one N(4) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one N(1) and one N(2) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Ti(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Ti(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ti(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiS4(NCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.738
_cell_length_b   11.397
_cell_length_c   15.102
_cell_angle_alpha   52.628
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1195.200
_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
  Ti  Ti0  1  0.272  0.243  0.851  1.0
  Ti  Ti1  1  0.772  0.757  0.649  1.0
  Ti  Ti2  1  0.728  0.757  0.149  1.0
  Ti  Ti3  1  0.228  0.243  0.351  1.0
  S  S4  1  0.512  0.725  0.974  1.0
  S  S5  1  0.699  0.287  0.518  1.0
  S  S6  1  0.644  0.034  0.174  1.0
  S  S7  1  0.658  0.145  0.952  1.0
  S  S8  1  0.158  0.855  0.548  1.0
  S  S9  1  0.342  0.855  0.048  1.0
  S  S10  1  0.144  0.966  0.326  1.0
  S  S11  1  0.199  0.713  0.982  1.0
  S  S12  1  0.801  0.287  0.018  1.0
  S  S13  1  0.356  0.966  0.826  1.0
  S  S14  1  0.856  0.034  0.674  1.0
  S  S15  1  0.488  0.275  0.026  1.0
  S  S16  1  0.842  0.145  0.452  1.0
  S  S17  1  0.988  0.725  0.474  1.0
  S  S18  1  0.301  0.713  0.482  1.0
  S  S19  1  0.012  0.275  0.526  1.0
  N  N20  1  0.655  0.996  0.083  1.0
  N  N21  1  1.000  0.230  0.440  1.0
  N  N22  1  0.640  0.370  0.001  1.0
  N  N23  1  0.345  0.004  0.917  1.0
  N  N24  1  0.707  0.135  0.645  1.0
  N  N25  1  0.293  0.865  0.355  1.0
  N  N26  1  0.860  0.370  0.501  1.0
  N  N27  1  0.793  0.135  0.145  1.0
  N  N28  1  0.500  0.230  0.940  1.0
  N  N29  1  0.500  0.770  0.060  1.0
  N  N30  1  0.845  0.996  0.583  1.0
  N  N31  1  0.207  0.865  0.855  1.0
  N  N32  1  0.140  0.630  0.499  1.0
  N  N33  1  0.360  0.630  0.999  1.0
  N  N34  1  0.000  0.770  0.560  1.0
  N  N35  1  0.155  0.004  0.417  1.0
  Cl  Cl36  1  0.740  0.531  0.697  1.0
  Cl  Cl37  1  0.573  0.690  0.294  1.0
  Cl  Cl38  1  0.427  0.310  0.706  1.0
  Cl  Cl39  1  0.555  0.772  0.721  1.0
  Cl  Cl40  1  0.760  0.531  0.197  1.0
  Cl  Cl41  1  0.055  0.228  0.779  1.0
  Cl  Cl42  1  0.675  0.880  0.470  1.0
  Cl  Cl43  1  0.240  0.469  0.803  1.0
  Cl  Cl44  1  0.927  0.690  0.794  1.0
  Cl  Cl45  1  0.073  0.310  0.206  1.0
  Cl  Cl46  1  0.325  0.120  0.530  1.0
  Cl  Cl47  1  0.260  0.469  0.303  1.0
  Cl  Cl48  1  0.825  0.880  0.970  1.0
  Cl  Cl49  1  0.445  0.228  0.279  1.0
  Cl  Cl50  1  0.945  0.772  0.221  1.0
  Cl  Cl51  1  0.175  0.120  0.030  1.0
[/CIF]
.
The structure described by TiS4(NCl)4 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiS4(NCl)4 clusters. Ti(1) is bonded in an octahedral geometry to one N(1), one N(2), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ti(1), one S(3), and one S(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ti(1), one S(1), and one S(4) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one S(2) and one S(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one N(2) and one N(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(3) and one N(4) atom. In the third S site, S(3) is bonded in a water-like geometry to one N(1) and one N(4) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one N(1) and one N(2) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Ti(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Ti(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ti(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiS4(NCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.738
_cell_length_b   11.397
_cell_length_c   15.102
_cell_angle_alpha   52.628
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1195.200
_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
  Ti  Ti0  1  0.272  0.243  0.851  1.0
  Ti  Ti1  1  0.772  0.757  0.649  1.0
  Ti  Ti2  1  0.728  0.757  0.149  1.0
  Ti  Ti3  1  0.228  0.243  0.351  1.0
  S  S4  1  0.512  0.725  0.974  1.0
  S  S5  1  0.699  0.287  0.518  1.0
  S  S6  1  0.644  0.034  0.174  1.0
  S  S7  1  0.658  0.145  0.952  1.0
  S  S8  1  0.158  0.855  0.548  1.0
  S  S9  1  0.342  0.855  0.048  1.0
  S  S10  1  0.144  0.966  0.326  1.0
  S  S11  1  0.199  0.713  0.982  1.0
  S  S12  1  0.801  0.287  0.018  1.0
  S  S13  1  0.356  0.966  0.826  1.0
  S  S14  1  0.856  0.034  0.674  1.0
  S  S15  1  0.488  0.275  0.026  1.0
  S  S16  1  0.842  0.145  0.452  1.0
  S  S17  1  0.988  0.725  0.474  1.0
  S  S18  1  0.301  0.713  0.482  1.0
  S  S19  1  0.012  0.275  0.526  1.0
  N  N20  1  0.655  0.996  0.083  1.0
  N  N21  1  1.000  0.230  0.440  1.0
  N  N22  1  0.640  0.370  0.001  1.0
  N  N23  1  0.345  0.004  0.917  1.0
  N  N24  1  0.707  0.135  0.645  1.0
  N  N25  1  0.293  0.865  0.355  1.0
  N  N26  1  0.860  0.370  0.501  1.0
  N  N27  1  0.793  0.135  0.145  1.0
  N  N28  1  0.500  0.230  0.940  1.0
  N  N29  1  0.500  0.770  0.060  1.0
  N  N30  1  0.845  0.996  0.583  1.0
  N  N31  1  0.207  0.865  0.855  1.0
  N  N32  1  0.140  0.630  0.499  1.0
  N  N33  1  0.360  0.630  0.999  1.0
  N  N34  1  0.000  0.770  0.560  1.0
  N  N35  1  0.155  0.004  0.417  1.0
  Cl  Cl36  1  0.740  0.531  0.697  1.0
  Cl  Cl37  1  0.573  0.690  0.294  1.0
  Cl  Cl38  1  0.427  0.310  0.706  1.0
  Cl  Cl39  1  0.555  0.772  0.721  1.0
  Cl  Cl40  1  0.760  0.531  0.197  1.0
  Cl  Cl41  1  0.055  0.228  0.779  1.0
  Cl  Cl42  1  0.675  0.880  0.470  1.0
  Cl  Cl43  1  0.240  0.469  0.803  1.0
  Cl  Cl44  1  0.927  0.690  0.794  1.0
  Cl  Cl45  1  0.073  0.310  0.206  1.0
  Cl  Cl46  1  0.325  0.120  0.530  1.0
  Cl  Cl47  1  0.260  0.469  0.303  1.0
  Cl  Cl48  1  0.825  0.880  0.970  1.0
  Cl  Cl49  1  0.445  0.228  0.279  1.0
  Cl  Cl50  1  0.945  0.772  0.221  1.0
  Cl  Cl51  1  0.175  0.120  0.030  1.0
[/CIF]
.