The crystal structure described by NbCr3(CuS4)2 crystallizes in the monoclinic Pm space group. Nb(1) is bonded to one S(2), one S(7), two equivalent S(3), and two equivalent S(6) atoms to form distorted NbS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(8) atoms to form CrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(3)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Cr site, Cr(2) is bonded to one S(3), one S(6), two equivalent S(2), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Nb(1)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Cr site, Cr(3) is bonded to one S(1), one S(8), two equivalent S(4), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), two equivalent S(5), and two equivalent S(6) atoms to form CuS6 octahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra,  a faceface with one Nb(1)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the second Cu site, Cu(2) is bonded to one S(3), one S(4), two equivalent S(7), and two equivalent S(8) atoms to form CuS6 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Nb(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra,  a faceface with one Cr(1)S6 octahedra, and  a faceface with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(3), two equivalent Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(2), and one Cu(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1), one Cr(2), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Cu(2) atom. In the fifth S site, S(5) is bonded to one Cr(1), two equivalent Cr(3), and two equivalent Cu(1) atoms to form distorted edge-sharing SCr3Cu2 trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent Nb(1), one Cr(2), and two equivalent Cu(1) atoms. In the seventh S site, S(7) is bonded to one Nb(1), two equivalent Cr(2), and two equivalent Cu(2) atoms to form distorted SNbCr2Cu2 trigonal bipyramids that share corners with two equivalent S(8)Cr3Cu2 trigonal bipyramids,  an edgeedge with one S(8)Cr3Cu2 trigonal bipyramid, and edges with two equivalent S(7)NbCr2Cu2 trigonal bipyramids. In the eighth S site, S(8) is bonded to one Cr(3), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted SCr3Cu2 trigonal bipyramids that share corners with two equivalent S(7)NbCr2Cu2 trigonal bipyramids,  an edgeedge with one S(7)NbCr2Cu2 trigonal bipyramid, edges with two equivalent S(5)Cr3Cu2 trigonal bipyramids, and edges with two equivalent S(8)Cr3Cu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.446
_cell_length_b   5.940
_cell_length_c   11.406
_cell_angle_alpha   89.319
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   233.461
_cell_formula_units_Z   1
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  0.500  0.541  0.255  1.0
  Cr  Cr1  1  0.000  0.021  0.761  1.0
  Cr  Cr2  1  0.000  0.959  0.243  1.0
  Cr  Cr3  1  0.500  0.481  0.740  1.0
  Cu  Cu4  1  0.500  0.501  0.998  1.0
  Cu  Cu5  1  0.000  0.007  0.506  1.0
  S  S6  1  0.500  0.172  0.875  1.0
  S  S7  1  0.500  0.844  0.113  1.0
  S  S8  1  0.000  0.671  0.390  1.0
  S  S9  1  0.000  0.333  0.624  1.0
  S  S10  1  0.000  0.659  0.859  1.0
  S  S11  1  0.000  0.323  0.136  1.0
  S  S12  1  0.500  0.146  0.357  1.0
  S  S13  1  0.500  0.843  0.644  1.0
[/CIF]
.
The crystal structure described by NbCr3(CuS4)2 crystallizes in the monoclinic Pm space group. Nb(1) is bonded to one S(2), one S(7), two equivalent S(3), and two equivalent S(6) atoms to form distorted NbS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(8) atoms to form CrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(3)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Cr site, Cr(2) is bonded to one S(3), one S(6), two equivalent S(2), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Nb(1)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Cr site, Cr(3) is bonded to one S(1), one S(8), two equivalent S(4), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), two equivalent S(5), and two equivalent S(6) atoms to form CuS6 octahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra,  a faceface with one Nb(1)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the second Cu site, Cu(2) is bonded to one S(3), one S(4), two equivalent S(7), and two equivalent S(8) atoms to form CuS6 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Nb(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra,  a faceface with one Cr(1)S6 octahedra, and  a faceface with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(3), two equivalent Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(2), and one Cu(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1), one Cr(2), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Cu(2) atom. In the fifth S site, S(5) is bonded to one Cr(1), two equivalent Cr(3), and two equivalent Cu(1) atoms to form distorted edge-sharing SCr3Cu2 trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent Nb(1), one Cr(2), and two equivalent Cu(1) atoms. In the seventh S site, S(7) is bonded to one Nb(1), two equivalent Cr(2), and two equivalent Cu(2) atoms to form distorted SNbCr2Cu2 trigonal bipyramids that share corners with two equivalent S(8)Cr3Cu2 trigonal bipyramids,  an edgeedge with one S(8)Cr3Cu2 trigonal bipyramid, and edges with two equivalent S(7)NbCr2Cu2 trigonal bipyramids. In the eighth S site, S(8) is bonded to one Cr(3), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted SCr3Cu2 trigonal bipyramids that share corners with two equivalent S(7)NbCr2Cu2 trigonal bipyramids,  an edgeedge with one S(7)NbCr2Cu2 trigonal bipyramid, edges with two equivalent S(5)Cr3Cu2 trigonal bipyramids, and edges with two equivalent S(8)Cr3Cu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.446
_cell_length_b   5.940
_cell_length_c   11.406
_cell_angle_alpha   89.319
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   233.461
_cell_formula_units_Z   1
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  0.500  0.541  0.255  1.0
  Cr  Cr1  1  0.000  0.021  0.761  1.0
  Cr  Cr2  1  0.000  0.959  0.243  1.0
  Cr  Cr3  1  0.500  0.481  0.740  1.0
  Cu  Cu4  1  0.500  0.501  0.998  1.0
  Cu  Cu5  1  0.000  0.007  0.506  1.0
  S  S6  1  0.500  0.172  0.875  1.0
  S  S7  1  0.500  0.844  0.113  1.0
  S  S8  1  0.000  0.671  0.390  1.0
  S  S9  1  0.000  0.333  0.624  1.0
  S  S10  1  0.000  0.659  0.859  1.0
  S  S11  1  0.000  0.323  0.136  1.0
  S  S12  1  0.500  0.146  0.357  1.0
  S  S13  1  0.500  0.843  0.644  1.0
[/CIF]
.