The material 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 in a 7-coordinate geometry to one S(3), one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one S(4), one S(6), two equivalent S(1), and two equivalent S(2) atoms. There are two 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 distorted CrS6 octahedra that share corners with three equivalent Cu(2)S4 tetrahedra. In the second Cr site, Cr(2) is bonded in a rectangular see-saw-like geometry to one S(3), one S(5), and two equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(3), one S(5), 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 distorted CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-61°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Zr(2), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(2), one Cr(1), one Cr(2), and one Cu(2) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Zr(1), one Cr(2), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to one Zr(2) and one Cu(2) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Zr(2), one Cr(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.679
_cell_length_b   7.259
_cell_length_c   11.629
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   563.858
_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  0.705  0.000  0.310  1.0
  Zr  Zr1  1  0.295  0.500  0.810  1.0
  Zr  Zr2  1  0.818  0.000  0.008  1.0
  Zr  Zr3  1  0.182  0.500  0.508  1.0
  Cr  Cr4  1  0.808  0.500  0.730  1.0
  Cr  Cr5  1  0.192  0.000  0.230  1.0
  Cr  Cr6  1  0.649  0.500  0.964  1.0
  Cr  Cr7  1  0.351  0.000  0.464  1.0
  Cu  Cu8  1  0.960  0.000  0.628  1.0
  Cu  Cu9  1  0.580  0.500  0.409  1.0
  Cu  Cu10  1  0.040  0.500  0.128  1.0
  Cu  Cu11  1  0.420  0.000  0.909  1.0
  S  S12  1  0.942  0.211  0.166  1.0
  S  S13  1  0.595  0.262  0.836  1.0
  S  S14  1  0.058  0.289  0.666  1.0
  S  S15  1  0.405  0.238  0.336  1.0
  S  S16  1  0.405  0.762  0.336  1.0
  S  S17  1  0.058  0.711  0.666  1.0
  S  S18  1  0.595  0.738  0.836  1.0
  S  S19  1  0.942  0.789  0.166  1.0
  S  S20  1  0.643  0.000  0.543  1.0
  S  S21  1  0.908  0.500  0.382  1.0
  S  S22  1  0.357  0.500  0.043  1.0
  S  S23  1  0.092  0.000  0.882  1.0
  S  S24  1  0.977  0.500  0.915  1.0
  S  S25  1  0.474  0.000  0.105  1.0
  S  S26  1  0.023  0.000  0.415  1.0
  S  S27  1  0.526  0.500  0.605  1.0
[/CIF]
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The material 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 in a 7-coordinate geometry to one S(3), one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one S(4), one S(6), two equivalent S(1), and two equivalent S(2) atoms. There are two 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 distorted CrS6 octahedra that share corners with three equivalent Cu(2)S4 tetrahedra. In the second Cr site, Cr(2) is bonded in a rectangular see-saw-like geometry to one S(3), one S(5), and two equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(3), one S(5), 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 distorted CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-61°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Zr(2), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(2), one Cr(1), one Cr(2), and one Cu(2) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Zr(1), one Cr(2), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to one Zr(2) and one Cu(2) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Zr(2), one Cr(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.679
_cell_length_b   7.259
_cell_length_c   11.629
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   563.858
_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  0.705  0.000  0.310  1.0
  Zr  Zr1  1  0.295  0.500  0.810  1.0
  Zr  Zr2  1  0.818  0.000  0.008  1.0
  Zr  Zr3  1  0.182  0.500  0.508  1.0
  Cr  Cr4  1  0.808  0.500  0.730  1.0
  Cr  Cr5  1  0.192  0.000  0.230  1.0
  Cr  Cr6  1  0.649  0.500  0.964  1.0
  Cr  Cr7  1  0.351  0.000  0.464  1.0
  Cu  Cu8  1  0.960  0.000  0.628  1.0
  Cu  Cu9  1  0.580  0.500  0.409  1.0
  Cu  Cu10  1  0.040  0.500  0.128  1.0
  Cu  Cu11  1  0.420  0.000  0.909  1.0
  S  S12  1  0.942  0.211  0.166  1.0
  S  S13  1  0.595  0.262  0.836  1.0
  S  S14  1  0.058  0.289  0.666  1.0
  S  S15  1  0.405  0.238  0.336  1.0
  S  S16  1  0.405  0.762  0.336  1.0
  S  S17  1  0.058  0.711  0.666  1.0
  S  S18  1  0.595  0.738  0.836  1.0
  S  S19  1  0.942  0.789  0.166  1.0
  S  S20  1  0.643  0.000  0.543  1.0
  S  S21  1  0.908  0.500  0.382  1.0
  S  S22  1  0.357  0.500  0.043  1.0
  S  S23  1  0.092  0.000  0.882  1.0
  S  S24  1  0.977  0.500  0.915  1.0
  S  S25  1  0.474  0.000  0.105  1.0
  S  S26  1  0.023  0.000  0.415  1.0
  S  S27  1  0.526  0.500  0.605  1.0
[/CIF]
.