The crystal structure described by CuCrZrS4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(8) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Cu(2)S5 square pyramids, edges with two equivalent Zr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(2)S5 square pyramid. The corner-sharing octahedral tilt angles range from 51-61°. In the second Zr site, Zr(2) is bonded to one S(6), one S(7), two equivalent S(1), and two equivalent S(5) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Zr(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with two equivalent Cu(2)S5 square pyramids, edges with two equivalent Zr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(2)S5 square pyramid. The corner-sharing octahedral tilt angles range from 51-57°. In the second Cr site, Cr(2) is bonded to one S(5), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form CrS6 octahedra that share corners with two equivalent Zr(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cu(2)S5 square pyramids. The corner-sharing octahedral tilt angles range from 51-61°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(5) atoms. In the second Cu site, Cu(2) is bonded to one S(2), two equivalent S(4), and two equivalent S(8) atoms to form CuS5 square pyramids that share corners with two equivalent Cr(1)S6 octahedra, corners with four equivalent Zr(1)S6 octahedra,  an edgeedge with one Zr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(2)S5 square pyramids, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. There are eight inequivalent S sites. In the first S site, S(1) is bonded to one Zr(1), two equivalent Zr(2), and one Cu(1) atom to form distorted SZr3Cu tetrahedra that share corners with two equivalent S(1)Zr3Cu tetrahedra,  a cornercorner with one S(4)ZrCr2Cu2 trigonal bipyramid, corners with two equivalent S(8)Zr2CrCu2 trigonal bipyramids, corners with four equivalent S(5)Zr2CrCu2 trigonal bipyramids,  an edgeedge with one S(5)Zr2CrCu2 trigonal bipyramid, and edges with two equivalent S(3)Zr2CrCu2 trigonal bipyramids. In the second S site, S(2) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(2) atom to form distorted SCr3Cu tetrahedra that share corners with two equivalent S(2)Cr3Cu tetrahedra,  a cornercorner with one S(3)Zr2CrCu2 trigonal bipyramid, corners with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, edges with two equivalent S(8)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)ZrCr2Cu2 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share  a cornercorner with one S(2)Cr3Cu tetrahedra, corners with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, corners with two equivalent S(8)Zr2CrCu2 trigonal bipyramids, edges with two equivalent S(1)Zr3Cu tetrahedra,  an edgeedge with one S(5)Zr2CrCu2 trigonal bipyramid,  an edgeedge with one S(8)Zr2CrCu2 trigonal bipyramid, edges with two equivalent S(3)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)ZrCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share  a cornercorner with one S(1)Zr3Cu tetrahedra, corners with four equivalent S(8)Zr2CrCu2 trigonal bipyramids, edges with two equivalent S(2)Cr3Cu tetrahedra,  an edgeedge with one S(8)Zr2CrCu2 trigonal bipyramid, edges with two equivalent S(3)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)ZrCr2Cu2 trigonal bipyramids. In the fifth S site, S(5) is bonded to two equivalent Zr(2), one Cr(2), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(2)Cr3Cu tetrahedra, corners with four equivalent S(1)Zr3Cu tetrahedra,  a cornercorner with one S(8)Zr2CrCu2 trigonal bipyramid, corners with two equivalent S(3)Zr2CrCu2 trigonal bipyramids,  an edgeedge with one S(1)Zr3Cu tetrahedra,  an edgeedge with one S(3)Zr2CrCu2 trigonal bipyramid, and edges with two equivalent S(5)Zr2CrCu2 trigonal bipyramids. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent Cr(2) atoms. In the seventh S site, S(7) is bonded in a trigonal planar geometry to one Zr(2) and two equivalent Cr(1) atoms. In the eighth S site, S(8) is bonded to two equivalent Zr(1), one Cr(2), and two equivalent Cu(2) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(1)Zr3Cu tetrahedra,  a cornercorner with one S(5)Zr2CrCu2 trigonal bipyramid, corners with two equivalent S(3)Zr2CrCu2 trigonal bipyramids, corners with four equivalent S(4)ZrCr2Cu2 trigonal bipyramids, edges with two equivalent S(2)Cr3Cu tetrahedra,  an edgeedge with one S(3)Zr2CrCu2 trigonal bipyramid,  an edgeedge with one S(4)ZrCr2Cu2 trigonal bipyramid, and edges with two equivalent S(8)Zr2CrCu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.411
_cell_length_b   3.564
_cell_length_c   12.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   517.783
_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
  Zr  Zr0  1  0.938  0.750  0.888  1.0
  Zr  Zr1  1  0.562  0.250  0.388  1.0
  Zr  Zr2  1  0.108  0.250  0.576  1.0
  Zr  Zr3  1  0.392  0.750  0.076  1.0
  Cr  Cr4  1  0.040  0.250  0.118  1.0
  Cr  Cr5  1  0.460  0.750  0.618  1.0
  Cr  Cr6  1  0.927  0.750  0.407  1.0
  Cr  Cr7  1  0.573  0.250  0.907  1.0
  Cu  Cu8  1  0.266  0.250  0.360  1.0
  Cu  Cu9  1  0.712  0.750  0.688  1.0
  Cu  Cu10  1  0.234  0.750  0.860  1.0
  Cu  Cu11  1  0.788  0.250  0.188  1.0
  S  S12  1  0.085  0.750  0.719  1.0
  S  S13  1  0.953  0.250  0.289  1.0
  S  S14  1  0.415  0.250  0.219  1.0
  S  S15  1  0.547  0.750  0.789  1.0
  S  S16  1  0.090  0.250  0.938  1.0
  S  S17  1  0.890  0.750  0.079  1.0
  S  S18  1  0.410  0.750  0.438  1.0
  S  S19  1  0.610  0.250  0.579  1.0
  S  S20  1  0.136  0.750  0.429  1.0
  S  S21  1  0.894  0.250  0.533  1.0
  S  S22  1  0.364  0.250  0.929  1.0
  S  S23  1  0.606  0.750  0.033  1.0
  S  S24  1  0.173  0.750  0.150  1.0
  S  S25  1  0.792  0.250  0.826  1.0
  S  S26  1  0.327  0.250  0.650  1.0
  S  S27  1  0.708  0.750  0.326  1.0
[/CIF]
.
The crystal structure described by CuCrZrS4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(8) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Cu(2)S5 square pyramids, edges with two equivalent Zr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(2)S5 square pyramid. The corner-sharing octahedral tilt angles range from 51-61°. In the second Zr site, Zr(2) is bonded to one S(6), one S(7), two equivalent S(1), and two equivalent S(5) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Zr(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with two equivalent Cu(2)S5 square pyramids, edges with two equivalent Zr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(2)S5 square pyramid. The corner-sharing octahedral tilt angles range from 51-57°. In the second Cr site, Cr(2) is bonded to one S(5), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form CrS6 octahedra that share corners with two equivalent Zr(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cu(2)S5 square pyramids. The corner-sharing octahedral tilt angles range from 51-61°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(5) atoms. In the second Cu site, Cu(2) is bonded to one S(2), two equivalent S(4), and two equivalent S(8) atoms to form CuS5 square pyramids that share corners with two equivalent Cr(1)S6 octahedra, corners with four equivalent Zr(1)S6 octahedra,  an edgeedge with one Zr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(2)S5 square pyramids, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. There are eight inequivalent S sites. In the first S site, S(1) is bonded to one Zr(1), two equivalent Zr(2), and one Cu(1) atom to form distorted SZr3Cu tetrahedra that share corners with two equivalent S(1)Zr3Cu tetrahedra,  a cornercorner with one S(4)ZrCr2Cu2 trigonal bipyramid, corners with two equivalent S(8)Zr2CrCu2 trigonal bipyramids, corners with four equivalent S(5)Zr2CrCu2 trigonal bipyramids,  an edgeedge with one S(5)Zr2CrCu2 trigonal bipyramid, and edges with two equivalent S(3)Zr2CrCu2 trigonal bipyramids. In the second S site, S(2) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(2) atom to form distorted SCr3Cu tetrahedra that share corners with two equivalent S(2)Cr3Cu tetrahedra,  a cornercorner with one S(3)Zr2CrCu2 trigonal bipyramid, corners with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, edges with two equivalent S(8)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)ZrCr2Cu2 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share  a cornercorner with one S(2)Cr3Cu tetrahedra, corners with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, corners with two equivalent S(8)Zr2CrCu2 trigonal bipyramids, edges with two equivalent S(1)Zr3Cu tetrahedra,  an edgeedge with one S(5)Zr2CrCu2 trigonal bipyramid,  an edgeedge with one S(8)Zr2CrCu2 trigonal bipyramid, edges with two equivalent S(3)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)ZrCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share  a cornercorner with one S(1)Zr3Cu tetrahedra, corners with four equivalent S(8)Zr2CrCu2 trigonal bipyramids, edges with two equivalent S(2)Cr3Cu tetrahedra,  an edgeedge with one S(8)Zr2CrCu2 trigonal bipyramid, edges with two equivalent S(3)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)ZrCr2Cu2 trigonal bipyramids. In the fifth S site, S(5) is bonded to two equivalent Zr(2), one Cr(2), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(2)Cr3Cu tetrahedra, corners with four equivalent S(1)Zr3Cu tetrahedra,  a cornercorner with one S(8)Zr2CrCu2 trigonal bipyramid, corners with two equivalent S(3)Zr2CrCu2 trigonal bipyramids,  an edgeedge with one S(1)Zr3Cu tetrahedra,  an edgeedge with one S(3)Zr2CrCu2 trigonal bipyramid, and edges with two equivalent S(5)Zr2CrCu2 trigonal bipyramids. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent Cr(2) atoms. In the seventh S site, S(7) is bonded in a trigonal planar geometry to one Zr(2) and two equivalent Cr(1) atoms. In the eighth S site, S(8) is bonded to two equivalent Zr(1), one Cr(2), and two equivalent Cu(2) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(1)Zr3Cu tetrahedra,  a cornercorner with one S(5)Zr2CrCu2 trigonal bipyramid, corners with two equivalent S(3)Zr2CrCu2 trigonal bipyramids, corners with four equivalent S(4)ZrCr2Cu2 trigonal bipyramids, edges with two equivalent S(2)Cr3Cu tetrahedra,  an edgeedge with one S(3)Zr2CrCu2 trigonal bipyramid,  an edgeedge with one S(4)ZrCr2Cu2 trigonal bipyramid, and edges with two equivalent S(8)Zr2CrCu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.411
_cell_length_b   3.564
_cell_length_c   12.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   517.783
_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
  Zr  Zr0  1  0.938  0.750  0.888  1.0
  Zr  Zr1  1  0.562  0.250  0.388  1.0
  Zr  Zr2  1  0.108  0.250  0.576  1.0
  Zr  Zr3  1  0.392  0.750  0.076  1.0
  Cr  Cr4  1  0.040  0.250  0.118  1.0
  Cr  Cr5  1  0.460  0.750  0.618  1.0
  Cr  Cr6  1  0.927  0.750  0.407  1.0
  Cr  Cr7  1  0.573  0.250  0.907  1.0
  Cu  Cu8  1  0.266  0.250  0.360  1.0
  Cu  Cu9  1  0.712  0.750  0.688  1.0
  Cu  Cu10  1  0.234  0.750  0.860  1.0
  Cu  Cu11  1  0.788  0.250  0.188  1.0
  S  S12  1  0.085  0.750  0.719  1.0
  S  S13  1  0.953  0.250  0.289  1.0
  S  S14  1  0.415  0.250  0.219  1.0
  S  S15  1  0.547  0.750  0.789  1.0
  S  S16  1  0.090  0.250  0.938  1.0
  S  S17  1  0.890  0.750  0.079  1.0
  S  S18  1  0.410  0.750  0.438  1.0
  S  S19  1  0.610  0.250  0.579  1.0
  S  S20  1  0.136  0.750  0.429  1.0
  S  S21  1  0.894  0.250  0.533  1.0
  S  S22  1  0.364  0.250  0.929  1.0
  S  S23  1  0.606  0.750  0.033  1.0
  S  S24  1  0.173  0.750  0.150  1.0
  S  S25  1  0.792  0.250  0.826  1.0
  S  S26  1  0.327  0.250  0.650  1.0
  S  S27  1  0.708  0.750  0.326  1.0
[/CIF]
.