The crystal structure described by NbCr3(CuS4)2 crystallizes in the orthorhombic Pmn2_1 space group. Nb(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(1), and two equivalent S(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share  a cornercorner with one Cr(2)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and  an edgeedge with one Cr(2)S4 tetrahedra. In the second Cr site, Cr(2) is bonded to one S(4), one S(6), and two equivalent S(1) atoms to form distorted CrS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the third Cr site, Cr(3) is bonded in a 2-coordinate geometry to one S(3) and one S(5) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to one S(4), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with two equivalent Cr(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-60°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Nb(1), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a distorted trigonal planar geometry to one Nb(1), one Cr(3), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to one Cr(2) and one Cu(2) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Nb(1), one Cr(1), and one Cr(3) atom. In the sixth S site, S(6) is bonded in a distorted trigonal planar geometry to one Cr(1), one Cr(2), and one Cu(2) 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   6.368
_cell_length_b   7.169
_cell_length_c   12.001
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   547.896
_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  0.714  0.000  0.327  1.0
  Nb  Nb1  1  0.286  0.500  0.827  1.0
  Cr  Cr2  1  0.744  0.500  0.729  1.0
  Cr  Cr3  1  0.256  0.000  0.229  1.0
  Cr  Cr4  1  0.851  0.000  0.051  1.0
  Cr  Cr5  1  0.664  0.500  0.022  1.0
  Cr  Cr6  1  0.149  0.500  0.551  1.0
  Cr  Cr7  1  0.336  0.000  0.522  1.0
  Cu  Cu8  1  0.974  0.000  0.643  1.0
  Cu  Cu9  1  0.610  0.500  0.392  1.0
  Cu  Cu10  1  0.026  0.500  0.143  1.0
  Cu  Cu11  1  0.390  0.000  0.892  1.0
  S  S12  1  0.957  0.205  0.178  1.0
  S  S13  1  0.518  0.253  0.792  1.0
  S  S14  1  0.043  0.295  0.678  1.0
  S  S15  1  0.482  0.247  0.292  1.0
  S  S16  1  0.482  0.753  0.292  1.0
  S  S17  1  0.043  0.705  0.678  1.0
  S  S18  1  0.518  0.747  0.792  1.0
  S  S19  1  0.957  0.795  0.178  1.0
  S  S20  1  0.688  0.000  0.528  1.0
  S  S21  1  0.966  0.500  0.404  1.0
  S  S22  1  0.312  0.500  0.028  1.0
  S  S23  1  0.034  0.000  0.904  1.0
  S  S24  1  0.924  0.500  0.897  1.0
  S  S25  1  0.510  0.000  0.066  1.0
  S  S26  1  0.076  0.000  0.397  1.0
  S  S27  1  0.490  0.500  0.566  1.0
[/CIF]
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The crystal structure described by NbCr3(CuS4)2 crystallizes in the orthorhombic Pmn2_1 space group. Nb(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(1), and two equivalent S(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share  a cornercorner with one Cr(2)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and  an edgeedge with one Cr(2)S4 tetrahedra. In the second Cr site, Cr(2) is bonded to one S(4), one S(6), and two equivalent S(1) atoms to form distorted CrS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the third Cr site, Cr(3) is bonded in a 2-coordinate geometry to one S(3) and one S(5) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to one S(4), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with two equivalent Cr(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-60°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Nb(1), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a distorted trigonal planar geometry to one Nb(1), one Cr(3), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to one Cr(2) and one Cu(2) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Nb(1), one Cr(1), and one Cr(3) atom. In the sixth S site, S(6) is bonded in a distorted trigonal planar geometry to one Cr(1), one Cr(2), and one Cu(2) 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   6.368
_cell_length_b   7.169
_cell_length_c   12.001
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   547.896
_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  0.714  0.000  0.327  1.0
  Nb  Nb1  1  0.286  0.500  0.827  1.0
  Cr  Cr2  1  0.744  0.500  0.729  1.0
  Cr  Cr3  1  0.256  0.000  0.229  1.0
  Cr  Cr4  1  0.851  0.000  0.051  1.0
  Cr  Cr5  1  0.664  0.500  0.022  1.0
  Cr  Cr6  1  0.149  0.500  0.551  1.0
  Cr  Cr7  1  0.336  0.000  0.522  1.0
  Cu  Cu8  1  0.974  0.000  0.643  1.0
  Cu  Cu9  1  0.610  0.500  0.392  1.0
  Cu  Cu10  1  0.026  0.500  0.143  1.0
  Cu  Cu11  1  0.390  0.000  0.892  1.0
  S  S12  1  0.957  0.205  0.178  1.0
  S  S13  1  0.518  0.253  0.792  1.0
  S  S14  1  0.043  0.295  0.678  1.0
  S  S15  1  0.482  0.247  0.292  1.0
  S  S16  1  0.482  0.753  0.292  1.0
  S  S17  1  0.043  0.705  0.678  1.0
  S  S18  1  0.518  0.747  0.792  1.0
  S  S19  1  0.957  0.795  0.178  1.0
  S  S20  1  0.688  0.000  0.528  1.0
  S  S21  1  0.966  0.500  0.404  1.0
  S  S22  1  0.312  0.500  0.028  1.0
  S  S23  1  0.034  0.000  0.904  1.0
  S  S24  1  0.924  0.500  0.897  1.0
  S  S25  1  0.510  0.000  0.066  1.0
  S  S26  1  0.076  0.000  0.397  1.0
  S  S27  1  0.490  0.500  0.566  1.0
[/CIF]
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