The crystal structure described by CuCrZrS4 crystallizes in the monoclinic P2/m space group. Zr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) 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(1)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Zr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share corners with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with three equivalent S(3)ZrCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(2) atoms to form distorted SZr2CrCu2 square pyramids that share corners with two equivalent S(4)Zr2CrCu2 square pyramids, edges with three equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.583
_cell_length_b   6.059
_cell_length_c   11.694
_cell_angle_alpha   89.780
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.846
_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
  Zr  Zr0  1  0.000  0.018  0.245  1.0
  Zr  Zr1  1  0.000  0.982  0.755  1.0
  Cr  Cr2  1  0.500  0.512  0.742  1.0
  Cr  Cr3  1  0.500  0.488  0.258  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.500  0.182  0.117  1.0
  S  S7  1  0.500  0.818  0.883  1.0
  S  S8  1  0.000  0.656  0.623  1.0
  S  S9  1  0.000  0.344  0.377  1.0
  S  S10  1  0.000  0.644  0.139  1.0
  S  S11  1  0.000  0.356  0.861  1.0
  S  S12  1  0.500  0.174  0.626  1.0
  S  S13  1  0.500  0.826  0.374  1.0
[/CIF]
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The crystal structure described by CuCrZrS4 crystallizes in the monoclinic P2/m space group. Zr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) 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(1)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Zr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share corners with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with three equivalent S(3)ZrCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(2) atoms to form distorted SZr2CrCu2 square pyramids that share corners with two equivalent S(4)Zr2CrCu2 square pyramids, edges with three equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.583
_cell_length_b   6.059
_cell_length_c   11.694
_cell_angle_alpha   89.780
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.846
_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
  Zr  Zr0  1  0.000  0.018  0.245  1.0
  Zr  Zr1  1  0.000  0.982  0.755  1.0
  Cr  Cr2  1  0.500  0.512  0.742  1.0
  Cr  Cr3  1  0.500  0.488  0.258  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.500  0.182  0.117  1.0
  S  S7  1  0.500  0.818  0.883  1.0
  S  S8  1  0.000  0.656  0.623  1.0
  S  S9  1  0.000  0.344  0.377  1.0
  S  S10  1  0.000  0.644  0.139  1.0
  S  S11  1  0.000  0.356  0.861  1.0
  S  S12  1  0.500  0.174  0.626  1.0
  S  S13  1  0.500  0.826  0.374  1.0
[/CIF]
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