The crystal structure described by Nb2CuS4 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(4), two equivalent S(2), and three equivalent S(3) atoms. Cu(1) is bonded in a distorted trigonal non-coplanar 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 3-coordinate geometry to three equivalent Nb(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Nb(1), two equivalent Nb(2), and two equivalent Cu(1) atoms. 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 to one Nb(2), two equivalent Nb(1), and one Cu(1) atom to form distorted corner-sharing SNb3Cu tetrahedra. is represented by the CIF file [CIF]
data_Nb2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.368
_cell_length_b   11.458
_cell_length_c   13.188
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.904
_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  0.250  0.065  0.578  1.0
  Nb  Nb1  1  0.250  0.565  0.922  1.0
  Nb  Nb2  1  0.750  0.935  0.422  1.0
  Nb  Nb3  1  0.750  0.435  0.078  1.0
  Nb  Nb4  1  0.250  0.042  0.092  1.0
  Nb  Nb5  1  0.250  0.542  0.408  1.0
  Nb  Nb6  1  0.750  0.958  0.908  1.0
  Nb  Nb7  1  0.750  0.458  0.592  1.0
  Cu  Cu8  1  0.250  0.181  0.265  1.0
  Cu  Cu9  1  0.250  0.681  0.235  1.0
  Cu  Cu10  1  0.750  0.819  0.735  1.0
  Cu  Cu11  1  0.750  0.319  0.765  1.0
  S  S12  1  0.250  0.358  0.961  1.0
  S  S13  1  0.250  0.858  0.539  1.0
  S  S14  1  0.750  0.642  0.039  1.0
  S  S15  1  0.750  0.142  0.461  1.0
  S  S16  1  0.250  0.289  0.647  1.0
  S  S17  1  0.250  0.789  0.853  1.0
  S  S18  1  0.750  0.711  0.353  1.0
  S  S19  1  0.750  0.211  0.147  1.0
  S  S20  1  0.250  0.111  0.919  1.0
  S  S21  1  0.250  0.611  0.581  1.0
  S  S22  1  0.750  0.889  0.081  1.0
  S  S23  1  0.750  0.389  0.419  1.0
  S  S24  1  0.250  0.981  0.285  1.0
  S  S25  1  0.250  0.481  0.215  1.0
  S  S26  1  0.750  0.019  0.715  1.0
  S  S27  1  0.750  0.519  0.785  1.0
[/CIF]
.
The crystal structure described by Nb2CuS4 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(4), two equivalent S(2), and three equivalent S(3) atoms. Cu(1) is bonded in a distorted trigonal non-coplanar 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 3-coordinate geometry to three equivalent Nb(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Nb(1), two equivalent Nb(2), and two equivalent Cu(1) atoms. 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 to one Nb(2), two equivalent Nb(1), and one Cu(1) atom to form distorted corner-sharing SNb3Cu tetrahedra. is represented by the CIF file [CIF]
data_Nb2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.368
_cell_length_b   11.458
_cell_length_c   13.188
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.904
_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  0.250  0.065  0.578  1.0
  Nb  Nb1  1  0.250  0.565  0.922  1.0
  Nb  Nb2  1  0.750  0.935  0.422  1.0
  Nb  Nb3  1  0.750  0.435  0.078  1.0
  Nb  Nb4  1  0.250  0.042  0.092  1.0
  Nb  Nb5  1  0.250  0.542  0.408  1.0
  Nb  Nb6  1  0.750  0.958  0.908  1.0
  Nb  Nb7  1  0.750  0.458  0.592  1.0
  Cu  Cu8  1  0.250  0.181  0.265  1.0
  Cu  Cu9  1  0.250  0.681  0.235  1.0
  Cu  Cu10  1  0.750  0.819  0.735  1.0
  Cu  Cu11  1  0.750  0.319  0.765  1.0
  S  S12  1  0.250  0.358  0.961  1.0
  S  S13  1  0.250  0.858  0.539  1.0
  S  S14  1  0.750  0.642  0.039  1.0
  S  S15  1  0.750  0.142  0.461  1.0
  S  S16  1  0.250  0.289  0.647  1.0
  S  S17  1  0.250  0.789  0.853  1.0
  S  S18  1  0.750  0.711  0.353  1.0
  S  S19  1  0.750  0.211  0.147  1.0
  S  S20  1  0.250  0.111  0.919  1.0
  S  S21  1  0.250  0.611  0.581  1.0
  S  S22  1  0.750  0.889  0.081  1.0
  S  S23  1  0.750  0.389  0.419  1.0
  S  S24  1  0.250  0.981  0.285  1.0
  S  S25  1  0.250  0.481  0.215  1.0
  S  S26  1  0.750  0.019  0.715  1.0
  S  S27  1  0.750  0.519  0.785  1.0
[/CIF]
.