The 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 in a 6-coordinate geometry to one S(1), two equivalent S(4), and three equivalent S(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one S(2), two equivalent S(1), and three equivalent S(4) atoms. Cu(1) is bonded in a 3-coordinate geometry to one S(1) 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 Cu(1) atom to form distorted SNb3Cu tetrahedra that share corners with two equivalent S(1)Nb3Cu tetrahedra, corners with two equivalent S(4)Nb5 trigonal bipyramids, and edges with three equivalent S(4)Nb5 trigonal bipyramids. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Nb(2) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. In the fourth S site, S(4) is bonded to two equivalent Nb(1) and three equivalent Nb(2) atoms to form distorted SNb5 trigonal bipyramids that share corners with two equivalent S(1)Nb3Cu tetrahedra, edges with three equivalent S(1)Nb3Cu tetrahedra, and edges with four equivalent S(4)Nb5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.547
_cell_length_b   8.295
_cell_length_c   17.517
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   515.369
_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  0.873  0.529  1.0
  Nb  Nb1  1  0.250  0.127  0.471  1.0
  Nb  Nb2  1  0.250  0.627  0.029  1.0
  Nb  Nb3  1  0.750  0.373  0.971  1.0
  Nb  Nb4  1  0.750  0.560  0.399  1.0
  Nb  Nb5  1  0.250  0.440  0.601  1.0
  Nb  Nb6  1  0.250  0.940  0.899  1.0
  Nb  Nb7  1  0.750  0.060  0.101  1.0
  Cu  Cu8  1  0.750  0.689  0.781  1.0
  Cu  Cu9  1  0.250  0.311  0.219  1.0
  Cu  Cu10  1  0.250  0.811  0.281  1.0
  Cu  Cu11  1  0.750  0.189  0.719  1.0
  S  S12  1  0.750  0.640  0.643  1.0
  S  S13  1  0.250  0.360  0.357  1.0
  S  S14  1  0.250  0.860  0.143  1.0
  S  S15  1  0.750  0.140  0.857  1.0
  S  S16  1  0.750  0.655  0.277  1.0
  S  S17  1  0.250  0.345  0.723  1.0
  S  S18  1  0.250  0.845  0.777  1.0
  S  S19  1  0.750  0.155  0.223  1.0
  S  S20  1  0.750  0.992  0.396  1.0
  S  S21  1  0.250  0.008  0.604  1.0
  S  S22  1  0.250  0.508  0.896  1.0
  S  S23  1  0.750  0.492  0.104  1.0
  S  S24  1  0.750  0.838  0.990  1.0
  S  S25  1  0.250  0.162  0.010  1.0
  S  S26  1  0.250  0.662  0.490  1.0
  S  S27  1  0.750  0.338  0.510  1.0
[/CIF]
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The 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 in a 6-coordinate geometry to one S(1), two equivalent S(4), and three equivalent S(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one S(2), two equivalent S(1), and three equivalent S(4) atoms. Cu(1) is bonded in a 3-coordinate geometry to one S(1) 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 Cu(1) atom to form distorted SNb3Cu tetrahedra that share corners with two equivalent S(1)Nb3Cu tetrahedra, corners with two equivalent S(4)Nb5 trigonal bipyramids, and edges with three equivalent S(4)Nb5 trigonal bipyramids. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Nb(2) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. In the fourth S site, S(4) is bonded to two equivalent Nb(1) and three equivalent Nb(2) atoms to form distorted SNb5 trigonal bipyramids that share corners with two equivalent S(1)Nb3Cu tetrahedra, edges with three equivalent S(1)Nb3Cu tetrahedra, and edges with four equivalent S(4)Nb5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.547
_cell_length_b   8.295
_cell_length_c   17.517
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   515.369
_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  0.873  0.529  1.0
  Nb  Nb1  1  0.250  0.127  0.471  1.0
  Nb  Nb2  1  0.250  0.627  0.029  1.0
  Nb  Nb3  1  0.750  0.373  0.971  1.0
  Nb  Nb4  1  0.750  0.560  0.399  1.0
  Nb  Nb5  1  0.250  0.440  0.601  1.0
  Nb  Nb6  1  0.250  0.940  0.899  1.0
  Nb  Nb7  1  0.750  0.060  0.101  1.0
  Cu  Cu8  1  0.750  0.689  0.781  1.0
  Cu  Cu9  1  0.250  0.311  0.219  1.0
  Cu  Cu10  1  0.250  0.811  0.281  1.0
  Cu  Cu11  1  0.750  0.189  0.719  1.0
  S  S12  1  0.750  0.640  0.643  1.0
  S  S13  1  0.250  0.360  0.357  1.0
  S  S14  1  0.250  0.860  0.143  1.0
  S  S15  1  0.750  0.140  0.857  1.0
  S  S16  1  0.750  0.655  0.277  1.0
  S  S17  1  0.250  0.345  0.723  1.0
  S  S18  1  0.250  0.845  0.777  1.0
  S  S19  1  0.750  0.155  0.223  1.0
  S  S20  1  0.750  0.992  0.396  1.0
  S  S21  1  0.250  0.008  0.604  1.0
  S  S22  1  0.250  0.508  0.896  1.0
  S  S23  1  0.750  0.492  0.104  1.0
  S  S24  1  0.750  0.838  0.990  1.0
  S  S25  1  0.250  0.162  0.010  1.0
  S  S26  1  0.250  0.662  0.490  1.0
  S  S27  1  0.750  0.338  0.510  1.0
[/CIF]
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