The material described by CuCrZrS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Zr site, Zr(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and faces with two equivalent Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Zr(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 40-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with four equivalent Zr(2)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the second Cu site, Cu(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted CuS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four inequivalent S sites. In the first S site, S(1) 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 second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Zr(2), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Zr(2), one Cr(1), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted SZrCr2Cu2 square pyramids that share  a cornercorner with one S(3)ZrCr2Cu2 square pyramid, corners with four equivalent S(4)Zr2CrCu2 square pyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 square pyramids. In the fourth S site, S(4) is bonded to one Zr(1), one Zr(2), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted SZr2CrCu2 square pyramids that share  a cornercorner with one S(4)Zr2CrCu2 square pyramid, corners with four equivalent S(3)ZrCr2Cu2 square pyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.083
_cell_length_b   6.071
_cell_length_c   5.969
_cell_angle_alpha   92.523
_cell_angle_beta   89.998
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   256.384
_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  0.764  0.500  0.500  1.0
  Zr  Zr1  1  0.484  1.000  0.500  1.0
  Cr  Cr2  1  0.249  0.500  0.500  1.0
  Cr  Cr3  1  1.000  1.000  0.500  1.0
  Cu  Cu4  1  0.006  0.000  1.000  1.0
  Cu  Cu5  1  0.496  0.000  1.000  1.0
  S  S6  1  0.016  0.312  0.265  1.0
  S  S7  1  0.492  0.333  0.253  1.0
  S  S8  1  0.235  0.814  0.255  1.0
  S  S9  1  0.758  0.834  0.246  1.0
  S  S10  1  0.235  0.186  0.745  1.0
  S  S11  1  0.758  0.166  0.754  1.0
  S  S12  1  0.492  0.667  0.747  1.0
  S  S13  1  0.016  0.688  0.735  1.0
[/CIF]
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The material described by CuCrZrS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Zr site, Zr(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and faces with two equivalent Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Zr(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 40-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with four equivalent Zr(2)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the second Cu site, Cu(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted CuS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four inequivalent S sites. In the first S site, S(1) 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 second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Zr(2), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Zr(2), one Cr(1), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted SZrCr2Cu2 square pyramids that share  a cornercorner with one S(3)ZrCr2Cu2 square pyramid, corners with four equivalent S(4)Zr2CrCu2 square pyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 square pyramids. In the fourth S site, S(4) is bonded to one Zr(1), one Zr(2), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted SZr2CrCu2 square pyramids that share  a cornercorner with one S(4)Zr2CrCu2 square pyramid, corners with four equivalent S(3)ZrCr2Cu2 square pyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.083
_cell_length_b   6.071
_cell_length_c   5.969
_cell_angle_alpha   92.523
_cell_angle_beta   89.998
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   256.384
_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  0.764  0.500  0.500  1.0
  Zr  Zr1  1  0.484  1.000  0.500  1.0
  Cr  Cr2  1  0.249  0.500  0.500  1.0
  Cr  Cr3  1  1.000  1.000  0.500  1.0
  Cu  Cu4  1  0.006  0.000  1.000  1.0
  Cu  Cu5  1  0.496  0.000  1.000  1.0
  S  S6  1  0.016  0.312  0.265  1.0
  S  S7  1  0.492  0.333  0.253  1.0
  S  S8  1  0.235  0.814  0.255  1.0
  S  S9  1  0.758  0.834  0.246  1.0
  S  S10  1  0.235  0.186  0.745  1.0
  S  S11  1  0.758  0.166  0.754  1.0
  S  S12  1  0.492  0.667  0.747  1.0
  S  S13  1  0.016  0.688  0.735  1.0
[/CIF]
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