The compound described by CuCrZrS4 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), and four equivalent S(1) atoms. Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Cu(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate 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 distorted T-shaped geometry to one Zr(1), one Cr(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Zr(1), one Cr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.037
_cell_length_b   7.084
_cell_length_c   12.133
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   604.802
_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  0.992  0.750  0.320  1.0
  Zr  Zr1  1  0.008  0.250  0.680  1.0
  Zr  Zr2  1  0.508  0.250  0.820  1.0
  Zr  Zr3  1  0.492  0.750  0.180  1.0
  Cr  Cr4  1  0.136  0.250  0.931  1.0
  Cr  Cr5  1  0.864  0.750  0.069  1.0
  Cr  Cr6  1  0.364  0.750  0.431  1.0
  Cr  Cr7  1  0.636  0.250  0.569  1.0
  Cu  Cu8  1  0.215  0.250  0.400  1.0
  Cu  Cu9  1  0.785  0.750  0.600  1.0
  Cu  Cu10  1  0.285  0.750  0.900  1.0
  Cu  Cu11  1  0.715  0.250  0.100  1.0
  S  S12  1  0.213  0.480  0.807  1.0
  S  S13  1  0.787  0.520  0.193  1.0
  S  S14  1  0.287  0.520  0.307  1.0
  S  S15  1  0.713  0.480  0.693  1.0
  S  S16  1  0.713  0.020  0.693  1.0
  S  S17  1  0.287  0.980  0.307  1.0
  S  S18  1  0.787  0.980  0.193  1.0
  S  S19  1  0.213  0.020  0.807  1.0
  S  S20  1  0.906  0.250  0.472  1.0
  S  S21  1  0.094  0.750  0.528  1.0
  S  S22  1  0.594  0.750  0.972  1.0
  S  S23  1  0.406  0.250  0.028  1.0
  S  S24  1  0.177  0.750  0.078  1.0
  S  S25  1  0.823  0.250  0.922  1.0
  S  S26  1  0.323  0.250  0.578  1.0
  S  S27  1  0.677  0.750  0.422  1.0
[/CIF]
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The compound described by CuCrZrS4 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), and four equivalent S(1) atoms. Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Cu(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate 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 distorted T-shaped geometry to one Zr(1), one Cr(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Zr(1), one Cr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.037
_cell_length_b   7.084
_cell_length_c   12.133
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   604.802
_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  0.992  0.750  0.320  1.0
  Zr  Zr1  1  0.008  0.250  0.680  1.0
  Zr  Zr2  1  0.508  0.250  0.820  1.0
  Zr  Zr3  1  0.492  0.750  0.180  1.0
  Cr  Cr4  1  0.136  0.250  0.931  1.0
  Cr  Cr5  1  0.864  0.750  0.069  1.0
  Cr  Cr6  1  0.364  0.750  0.431  1.0
  Cr  Cr7  1  0.636  0.250  0.569  1.0
  Cu  Cu8  1  0.215  0.250  0.400  1.0
  Cu  Cu9  1  0.785  0.750  0.600  1.0
  Cu  Cu10  1  0.285  0.750  0.900  1.0
  Cu  Cu11  1  0.715  0.250  0.100  1.0
  S  S12  1  0.213  0.480  0.807  1.0
  S  S13  1  0.787  0.520  0.193  1.0
  S  S14  1  0.287  0.520  0.307  1.0
  S  S15  1  0.713  0.480  0.693  1.0
  S  S16  1  0.713  0.020  0.693  1.0
  S  S17  1  0.287  0.980  0.307  1.0
  S  S18  1  0.787  0.980  0.193  1.0
  S  S19  1  0.213  0.020  0.807  1.0
  S  S20  1  0.906  0.250  0.472  1.0
  S  S21  1  0.094  0.750  0.528  1.0
  S  S22  1  0.594  0.750  0.972  1.0
  S  S23  1  0.406  0.250  0.028  1.0
  S  S24  1  0.177  0.750  0.078  1.0
  S  S25  1  0.823  0.250  0.922  1.0
  S  S26  1  0.323  0.250  0.578  1.0
  S  S27  1  0.677  0.750  0.422  1.0
[/CIF]
.