The crystal structure described by Nb2NiS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(4), and three equivalent S(3) atoms. In the second Nb site, Nb(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form distorted edge-sharing NbS6 octahedra. Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(4), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Nb(1), two equivalent Nb(2), and one Ni(1) atom to form distorted corner-sharing SNb3Ni tetrahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Nb(2), two equivalent Nb(1), and two equivalent Ni(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb(1) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent Nb(1), three equivalent Nb(2), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.360
_cell_length_b   10.025
_cell_length_c   13.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.985
_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
  Nb  Nb0  1  0.750  0.859  0.597  1.0
  Nb  Nb1  1  0.250  0.141  0.403  1.0
  Nb  Nb2  1  0.250  0.641  0.097  1.0
  Nb  Nb3  1  0.750  0.359  0.903  1.0
  Nb  Nb4  1  0.750  0.514  0.408  1.0
  Nb  Nb5  1  0.250  0.486  0.592  1.0
  Nb  Nb6  1  0.250  0.986  0.908  1.0
  Nb  Nb7  1  0.750  0.014  0.092  1.0
  Ni  Ni8  1  0.750  0.765  0.815  1.0
  Ni  Ni9  1  0.250  0.235  0.185  1.0
  Ni  Ni10  1  0.250  0.735  0.315  1.0
  Ni  Ni11  1  0.750  0.265  0.685  1.0
  S  S12  1  0.750  0.626  0.680  1.0
  S  S13  1  0.250  0.374  0.320  1.0
  S  S14  1  0.250  0.874  0.180  1.0
  S  S15  1  0.750  0.126  0.820  1.0
  S  S16  1  0.750  0.628  0.243  1.0
  S  S17  1  0.250  0.372  0.757  1.0
  S  S18  1  0.250  0.872  0.743  1.0
  S  S19  1  0.750  0.128  0.257  1.0
  S  S20  1  0.750  0.954  0.416  1.0
  S  S21  1  0.250  0.046  0.584  1.0
  S  S22  1  0.250  0.546  0.916  1.0
  S  S23  1  0.750  0.454  0.084  1.0
  S  S24  1  0.750  0.803  0.984  1.0
  S  S25  1  0.250  0.197  0.016  1.0
  S  S26  1  0.250  0.697  0.484  1.0
  S  S27  1  0.750  0.303  0.516  1.0
[/CIF]
.
The crystal structure described by Nb2NiS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(4), and three equivalent S(3) atoms. In the second Nb site, Nb(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form distorted edge-sharing NbS6 octahedra. Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(4), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Nb(1), two equivalent Nb(2), and one Ni(1) atom to form distorted corner-sharing SNb3Ni tetrahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Nb(2), two equivalent Nb(1), and two equivalent Ni(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb(1) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent Nb(1), three equivalent Nb(2), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.360
_cell_length_b   10.025
_cell_length_c   13.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.985
_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
  Nb  Nb0  1  0.750  0.859  0.597  1.0
  Nb  Nb1  1  0.250  0.141  0.403  1.0
  Nb  Nb2  1  0.250  0.641  0.097  1.0
  Nb  Nb3  1  0.750  0.359  0.903  1.0
  Nb  Nb4  1  0.750  0.514  0.408  1.0
  Nb  Nb5  1  0.250  0.486  0.592  1.0
  Nb  Nb6  1  0.250  0.986  0.908  1.0
  Nb  Nb7  1  0.750  0.014  0.092  1.0
  Ni  Ni8  1  0.750  0.765  0.815  1.0
  Ni  Ni9  1  0.250  0.235  0.185  1.0
  Ni  Ni10  1  0.250  0.735  0.315  1.0
  Ni  Ni11  1  0.750  0.265  0.685  1.0
  S  S12  1  0.750  0.626  0.680  1.0
  S  S13  1  0.250  0.374  0.320  1.0
  S  S14  1  0.250  0.874  0.180  1.0
  S  S15  1  0.750  0.126  0.820  1.0
  S  S16  1  0.750  0.628  0.243  1.0
  S  S17  1  0.250  0.372  0.757  1.0
  S  S18  1  0.250  0.872  0.743  1.0
  S  S19  1  0.750  0.128  0.257  1.0
  S  S20  1  0.750  0.954  0.416  1.0
  S  S21  1  0.250  0.046  0.584  1.0
  S  S22  1  0.250  0.546  0.916  1.0
  S  S23  1  0.750  0.454  0.084  1.0
  S  S24  1  0.750  0.803  0.984  1.0
  S  S25  1  0.250  0.197  0.016  1.0
  S  S26  1  0.250  0.697  0.484  1.0
  S  S27  1  0.750  0.303  0.516  1.0
[/CIF]
.