The material structure described by HfCrCuS4 crystallizes in the monoclinic P2_1/m space group. Hf(1) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form HfS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Hf(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cr(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form distorted CrS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. Cu(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted CuS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra,  a faceface with one Hf(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Hf(1) and one Cu(1) atom. In the third S site, S(3) is bonded to three equivalent Cr(1) and two equivalent Cu(1) atoms to form distorted SCr3Cu2 square pyramids that share corners with two equivalent S(4)Hf3Cu2 trigonal bipyramids, edges with four equivalent S(3)Cr3Cu2 square pyramids, and  an edgeedge with one S(4)Hf3Cu2 trigonal bipyramid. In the fourth S site, S(4) is bonded to three equivalent Hf(1) and two equivalent Cu(1) atoms to form distorted SHf3Cu2 trigonal bipyramids that share corners with two equivalent S(3)Cr3Cu2 square pyramids,  an edgeedge with one S(3)Cr3Cu2 square pyramid, and edges with four equivalent S(4)Hf3Cu2 trigonal bipyramids. is represented by the CIF file [CIF]
data_HfCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.551
_cell_length_b   6.095
_cell_length_c   11.585
_cell_angle_alpha   89.893
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.765
_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
  Hf  Hf0  1  0.250  0.247  0.504  1.0
  Hf  Hf1  1  0.750  0.753  0.496  1.0
  Cr  Cr2  1  0.250  0.267  0.989  1.0
  Cr  Cr3  1  0.750  0.733  0.011  1.0
  Cu  Cu4  1  0.750  0.764  0.770  1.0
  Cu  Cu5  1  0.250  0.236  0.230  1.0
  S  S6  1  0.750  0.422  0.882  1.0
  S  S7  1  0.750  0.080  0.634  1.0
  S  S8  1  0.250  0.920  0.366  1.0
  S  S9  1  0.250  0.578  0.118  1.0
  S  S10  1  0.250  0.910  0.893  1.0
  S  S11  1  0.250  0.588  0.630  1.0
  S  S12  1  0.750  0.412  0.370  1.0
  S  S13  1  0.750  0.090  0.107  1.0
[/CIF]
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The material structure described by HfCrCuS4 crystallizes in the monoclinic P2_1/m space group. Hf(1) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form HfS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Hf(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cr(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form distorted CrS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. Cu(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted CuS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra,  a faceface with one Hf(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Hf(1) and one Cu(1) atom. In the third S site, S(3) is bonded to three equivalent Cr(1) and two equivalent Cu(1) atoms to form distorted SCr3Cu2 square pyramids that share corners with two equivalent S(4)Hf3Cu2 trigonal bipyramids, edges with four equivalent S(3)Cr3Cu2 square pyramids, and  an edgeedge with one S(4)Hf3Cu2 trigonal bipyramid. In the fourth S site, S(4) is bonded to three equivalent Hf(1) and two equivalent Cu(1) atoms to form distorted SHf3Cu2 trigonal bipyramids that share corners with two equivalent S(3)Cr3Cu2 square pyramids,  an edgeedge with one S(3)Cr3Cu2 square pyramid, and edges with four equivalent S(4)Hf3Cu2 trigonal bipyramids. is represented by the CIF file [CIF]
data_HfCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.551
_cell_length_b   6.095
_cell_length_c   11.585
_cell_angle_alpha   89.893
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.765
_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
  Hf  Hf0  1  0.250  0.247  0.504  1.0
  Hf  Hf1  1  0.750  0.753  0.496  1.0
  Cr  Cr2  1  0.250  0.267  0.989  1.0
  Cr  Cr3  1  0.750  0.733  0.011  1.0
  Cu  Cu4  1  0.750  0.764  0.770  1.0
  Cu  Cu5  1  0.250  0.236  0.230  1.0
  S  S6  1  0.750  0.422  0.882  1.0
  S  S7  1  0.750  0.080  0.634  1.0
  S  S8  1  0.250  0.920  0.366  1.0
  S  S9  1  0.250  0.578  0.118  1.0
  S  S10  1  0.250  0.910  0.893  1.0
  S  S11  1  0.250  0.588  0.630  1.0
  S  S12  1  0.750  0.412  0.370  1.0
  S  S13  1  0.750  0.090  0.107  1.0
[/CIF]
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