The material described by NbCr3(CuS4)2 crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(13), one S(3), one S(5), one S(7), and one S(9) atom to form distorted NbS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and edges with two equivalent Cr(6)S6 octahedra. In the second Nb site, Nb(2) is bonded to one S(10), one S(12), one S(14), one S(16), one S(4), and one S(8) atom to form distorted NbS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and edges with two equivalent Cr(5)S6 octahedra. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(10), one S(14), one S(2), one S(4), one S(6), and one S(8) atom to form CrS6 octahedra that share edges with two equivalent Nb(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and edges with two equivalent Cr(5)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(1), one S(11), one S(15), one S(3), one S(5), and one S(7) atom to form distorted CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and edges with two equivalent Cr(6)S6 octahedra. In the third Cr site, Cr(3) is bonded to one S(12), one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form CrS6 octahedra that share edges with two equivalent Nb(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(5)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(11), one S(13), one S(15), one S(5), and one S(9) atom to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(6)S6 octahedra. In the fifth Cr site, Cr(5) is bonded to one S(10), one S(12), one S(14), one S(16), one S(2), and one S(6) atom to form CrS6 octahedra that share edges with two equivalent Nb(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the sixth Cr site, Cr(6) is bonded to one S(11), one S(13), one S(15), one S(3), one S(7), and one S(9) atom to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(4)S6 octahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(10), one S(4), one S(6), and one S(9) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(11), one S(12), and one S(2) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(1), one S(13), one S(14), and one S(7) atom. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one S(15), one S(16), one S(3), and one S(5) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(4), and one Cu(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(3), one Cr(5), and one Cu(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(6), and one Cu(4) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Nb(2), one Cr(1), one Cr(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(4), and one Cu(4) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(3), one Cr(5), and one Cu(1) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(6), and one Cu(3) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Nb(2), one Cr(1), and one Cr(3) atom. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(4), one Cr(6), and one Cu(1) atom. In the tenth S site, S(10) is bonded in a distorted rectangular see-saw-like geometry to one Nb(2), one Cr(1), one Cr(5), and one Cu(1) atom. In the eleventh S site, S(11) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(4), one Cr(6), and one Cu(2) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Nb(2), one Cr(3), one Cr(5), and one Cu(2) atom. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(4), one Cr(6), and one Cu(3) atom. In the fourteenth S site, S(14) is bonded in a rectangular see-saw-like geometry to one Nb(2), one Cr(1), one Cr(5), and one Cu(3) atom. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(4), one Cr(6), and one Cu(4) atom. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one Nb(2), one Cr(3), one Cr(5), and one Cu(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.947
_cell_length_c   12.661
_cell_angle_alpha   88.886
_cell_angle_beta   79.207
_cell_angle_gamma   89.735
_symmetry_Int_Tables_number   1
_cell_volume   520.479
_cell_formula_units_Z   2
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  0.280  0.018  0.753  1.0
  Nb  Nb1  1  0.194  0.224  0.247  1.0
  Cr  Cr2  1  0.744  0.997  0.253  1.0
  Cr  Cr3  1  0.250  0.496  0.743  1.0
  Cr  Cr4  1  0.751  0.492  0.249  1.0
  Cr  Cr5  1  0.745  0.251  0.749  1.0
  Cr  Cr6  1  0.242  0.748  0.252  1.0
  Cr  Cr7  1  0.745  0.752  0.750  1.0
  Cu  Cu8  1  0.597  0.000  0.035  1.0
  Cu  Cu9  1  0.052  0.577  0.472  1.0
  Cu  Cu10  1  0.324  0.992  0.538  1.0
  Cu  Cu11  1  0.160  0.501  0.960  1.0
  S  S12  1  0.472  0.258  0.628  1.0
  S  S13  1  0.868  0.735  0.356  1.0
  S  S14  1  0.040  0.742  0.855  1.0
  S  S15  1  0.610  0.247  0.146  1.0
  S  S16  1  0.029  0.251  0.863  1.0
  S  S17  1  0.617  0.750  0.149  1.0
  S  S18  1  0.464  0.747  0.638  1.0
  S  S19  1  0.847  0.240  0.370  1.0
  S  S20  1  0.555  0.999  0.868  1.0
  S  S21  1  0.112  0.987  0.130  1.0
  S  S22  1  0.952  0.506  0.645  1.0
  S  S23  1  0.365  0.490  0.352  1.0
  S  S24  1  0.959  0.005  0.645  1.0
  S  S25  1  0.372  0.990  0.361  1.0
  S  S26  1  0.534  0.496  0.853  1.0
  S  S27  1  0.120  0.507  0.138  1.0
[/CIF]
.
The material described by NbCr3(CuS4)2 crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(13), one S(3), one S(5), one S(7), and one S(9) atom to form distorted NbS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and edges with two equivalent Cr(6)S6 octahedra. In the second Nb site, Nb(2) is bonded to one S(10), one S(12), one S(14), one S(16), one S(4), and one S(8) atom to form distorted NbS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and edges with two equivalent Cr(5)S6 octahedra. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(10), one S(14), one S(2), one S(4), one S(6), and one S(8) atom to form CrS6 octahedra that share edges with two equivalent Nb(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and edges with two equivalent Cr(5)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(1), one S(11), one S(15), one S(3), one S(5), and one S(7) atom to form distorted CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and edges with two equivalent Cr(6)S6 octahedra. In the third Cr site, Cr(3) is bonded to one S(12), one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form CrS6 octahedra that share edges with two equivalent Nb(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(5)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(11), one S(13), one S(15), one S(5), and one S(9) atom to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(6)S6 octahedra. In the fifth Cr site, Cr(5) is bonded to one S(10), one S(12), one S(14), one S(16), one S(2), and one S(6) atom to form CrS6 octahedra that share edges with two equivalent Nb(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the sixth Cr site, Cr(6) is bonded to one S(11), one S(13), one S(15), one S(3), one S(7), and one S(9) atom to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(4)S6 octahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(10), one S(4), one S(6), and one S(9) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(11), one S(12), and one S(2) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(1), one S(13), one S(14), and one S(7) atom. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one S(15), one S(16), one S(3), and one S(5) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(4), and one Cu(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(3), one Cr(5), and one Cu(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(6), and one Cu(4) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Nb(2), one Cr(1), one Cr(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(4), and one Cu(4) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(3), one Cr(5), and one Cu(1) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(6), and one Cu(3) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Nb(2), one Cr(1), and one Cr(3) atom. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(4), one Cr(6), and one Cu(1) atom. In the tenth S site, S(10) is bonded in a distorted rectangular see-saw-like geometry to one Nb(2), one Cr(1), one Cr(5), and one Cu(1) atom. In the eleventh S site, S(11) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(4), one Cr(6), and one Cu(2) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Nb(2), one Cr(3), one Cr(5), and one Cu(2) atom. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(4), one Cr(6), and one Cu(3) atom. In the fourteenth S site, S(14) is bonded in a rectangular see-saw-like geometry to one Nb(2), one Cr(1), one Cr(5), and one Cu(3) atom. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(4), one Cr(6), and one Cu(4) atom. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one Nb(2), one Cr(3), one Cr(5), and one Cu(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.947
_cell_length_c   12.661
_cell_angle_alpha   88.886
_cell_angle_beta   79.207
_cell_angle_gamma   89.735
_symmetry_Int_Tables_number   1
_cell_volume   520.479
_cell_formula_units_Z   2
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  0.280  0.018  0.753  1.0
  Nb  Nb1  1  0.194  0.224  0.247  1.0
  Cr  Cr2  1  0.744  0.997  0.253  1.0
  Cr  Cr3  1  0.250  0.496  0.743  1.0
  Cr  Cr4  1  0.751  0.492  0.249  1.0
  Cr  Cr5  1  0.745  0.251  0.749  1.0
  Cr  Cr6  1  0.242  0.748  0.252  1.0
  Cr  Cr7  1  0.745  0.752  0.750  1.0
  Cu  Cu8  1  0.597  0.000  0.035  1.0
  Cu  Cu9  1  0.052  0.577  0.472  1.0
  Cu  Cu10  1  0.324  0.992  0.538  1.0
  Cu  Cu11  1  0.160  0.501  0.960  1.0
  S  S12  1  0.472  0.258  0.628  1.0
  S  S13  1  0.868  0.735  0.356  1.0
  S  S14  1  0.040  0.742  0.855  1.0
  S  S15  1  0.610  0.247  0.146  1.0
  S  S16  1  0.029  0.251  0.863  1.0
  S  S17  1  0.617  0.750  0.149  1.0
  S  S18  1  0.464  0.747  0.638  1.0
  S  S19  1  0.847  0.240  0.370  1.0
  S  S20  1  0.555  0.999  0.868  1.0
  S  S21  1  0.112  0.987  0.130  1.0
  S  S22  1  0.952  0.506  0.645  1.0
  S  S23  1  0.365  0.490  0.352  1.0
  S  S24  1  0.959  0.005  0.645  1.0
  S  S25  1  0.372  0.990  0.361  1.0
  S  S26  1  0.534  0.496  0.853  1.0
  S  S27  1  0.120  0.507  0.138  1.0
[/CIF]
.