The material 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 to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form edge-sharing NbS6 octahedra. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one S(1), two equivalent S(2), and three equivalent S(3) atoms. Ni(1) is bonded in a distorted trigonal planar geometry to one S(4) and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Nb(2) and three equivalent Nb(1) atoms. In the second S site, S(2) is bonded to one Nb(1), two equivalent Nb(2), and two equivalent Ni(1) atoms to form distorted edge-sharing SNb3Ni2 square pyramids. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Nb(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one Ni(1) atom. is represented by the CIF card [CIF]
data_Nb2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.373
_cell_length_b   10.410
_cell_length_c   15.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   549.721
_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  0.445  0.922  1.0
  Nb  Nb1  1  0.750  0.945  0.578  1.0
  Nb  Nb2  1  0.250  0.555  0.078  1.0
  Nb  Nb3  1  0.250  0.055  0.422  1.0
  Nb  Nb4  1  0.750  0.365  0.438  1.0
  Nb  Nb5  1  0.750  0.865  0.062  1.0
  Nb  Nb6  1  0.250  0.635  0.562  1.0
  Nb  Nb7  1  0.250  0.135  0.938  1.0
  Ni  Ni8  1  0.750  0.334  0.265  1.0
  Ni  Ni9  1  0.750  0.834  0.235  1.0
  Ni  Ni10  1  0.250  0.666  0.735  1.0
  Ni  Ni11  1  0.250  0.166  0.765  1.0
  S  S12  1  0.750  0.164  0.520  1.0
  S  S13  1  0.750  0.664  0.980  1.0
  S  S14  1  0.250  0.836  0.480  1.0
  S  S15  1  0.250  0.336  0.020  1.0
  S  S16  1  0.750  0.237  0.837  1.0
  S  S17  1  0.750  0.737  0.663  1.0
  S  S18  1  0.250  0.763  0.163  1.0
  S  S19  1  0.250  0.263  0.337  1.0
  S  S20  1  0.750  0.463  0.587  1.0
  S  S21  1  0.750  0.963  0.913  1.0
  S  S22  1  0.250  0.537  0.413  1.0
  S  S23  1  0.250  0.037  0.087  1.0
  S  S24  1  0.750  0.498  0.185  1.0
  S  S25  1  0.750  0.998  0.315  1.0
  S  S26  1  0.250  0.502  0.815  1.0
  S  S27  1  0.250  0.002  0.685  1.0
[/CIF]
.
The material 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 to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form edge-sharing NbS6 octahedra. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one S(1), two equivalent S(2), and three equivalent S(3) atoms. Ni(1) is bonded in a distorted trigonal planar geometry to one S(4) and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Nb(2) and three equivalent Nb(1) atoms. In the second S site, S(2) is bonded to one Nb(1), two equivalent Nb(2), and two equivalent Ni(1) atoms to form distorted edge-sharing SNb3Ni2 square pyramids. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Nb(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one Ni(1) atom. is represented by the CIF card [CIF]
data_Nb2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.373
_cell_length_b   10.410
_cell_length_c   15.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   549.721
_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  0.445  0.922  1.0
  Nb  Nb1  1  0.750  0.945  0.578  1.0
  Nb  Nb2  1  0.250  0.555  0.078  1.0
  Nb  Nb3  1  0.250  0.055  0.422  1.0
  Nb  Nb4  1  0.750  0.365  0.438  1.0
  Nb  Nb5  1  0.750  0.865  0.062  1.0
  Nb  Nb6  1  0.250  0.635  0.562  1.0
  Nb  Nb7  1  0.250  0.135  0.938  1.0
  Ni  Ni8  1  0.750  0.334  0.265  1.0
  Ni  Ni9  1  0.750  0.834  0.235  1.0
  Ni  Ni10  1  0.250  0.666  0.735  1.0
  Ni  Ni11  1  0.250  0.166  0.765  1.0
  S  S12  1  0.750  0.164  0.520  1.0
  S  S13  1  0.750  0.664  0.980  1.0
  S  S14  1  0.250  0.836  0.480  1.0
  S  S15  1  0.250  0.336  0.020  1.0
  S  S16  1  0.750  0.237  0.837  1.0
  S  S17  1  0.750  0.737  0.663  1.0
  S  S18  1  0.250  0.763  0.163  1.0
  S  S19  1  0.250  0.263  0.337  1.0
  S  S20  1  0.750  0.463  0.587  1.0
  S  S21  1  0.750  0.963  0.913  1.0
  S  S22  1  0.250  0.537  0.413  1.0
  S  S23  1  0.250  0.037  0.087  1.0
  S  S24  1  0.750  0.498  0.185  1.0
  S  S25  1  0.750  0.998  0.315  1.0
  S  S26  1  0.250  0.502  0.815  1.0
  S  S27  1  0.250  0.002  0.685  1.0
[/CIF]
.