The crystal structure described by HfCrCuS4 crystallizes in the monoclinic Cm space group. Hf(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form HfS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with two equivalent Hf(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Cr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Hf(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. 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 41-54°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Hf(1), two 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 two equivalent Hf(1), one Cr(1), and one Cu(1) atom. In the third S site, S(3) is bonded to two equivalent Hf(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted SHf2CrCu2 square pyramids that share corners with two equivalent S(4)HfCr2Cu2 trigonal bipyramids, edges with two equivalent S(3)Hf2CrCu2 square pyramids, and edges with three equivalent S(4)HfCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Hf(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form distorted SHfCr2Cu2 trigonal bipyramids that share corners with two equivalent S(3)Hf2CrCu2 square pyramids, edges with three equivalent S(3)Hf2CrCu2 square pyramids, and edges with two equivalent S(4)HfCr2Cu2 trigonal bipyramids. is represented by the CIF file [CIF]
data_HfCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.800
_cell_length_b   6.800
_cell_length_c   6.041
_cell_angle_alpha   64.450
_cell_angle_beta   64.450
_cell_angle_gamma   30.488
_symmetry_Int_Tables_number   1
_cell_volume   126.770
_cell_formula_units_Z   1
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  0.244  0.244  0.744  1.0
  Cr  Cr1  1  0.756  0.756  0.257  1.0
  Cu  Cu2  1  0.500  0.500  0.484  1.0
  S  S3  1  0.376  0.376  0.288  1.0
  S  S4  1  0.620  0.620  0.699  1.0
  S  S5  1  0.869  0.869  0.809  1.0
  S  S6  1  0.136  0.136  0.218  1.0
[/CIF]
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The crystal structure described by HfCrCuS4 crystallizes in the monoclinic Cm space group. Hf(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form HfS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with two equivalent Hf(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Cr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Hf(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. 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 41-54°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Hf(1), two 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 two equivalent Hf(1), one Cr(1), and one Cu(1) atom. In the third S site, S(3) is bonded to two equivalent Hf(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted SHf2CrCu2 square pyramids that share corners with two equivalent S(4)HfCr2Cu2 trigonal bipyramids, edges with two equivalent S(3)Hf2CrCu2 square pyramids, and edges with three equivalent S(4)HfCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Hf(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form distorted SHfCr2Cu2 trigonal bipyramids that share corners with two equivalent S(3)Hf2CrCu2 square pyramids, edges with three equivalent S(3)Hf2CrCu2 square pyramids, and edges with two equivalent S(4)HfCr2Cu2 trigonal bipyramids. is represented by the CIF file [CIF]
data_HfCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.800
_cell_length_b   6.800
_cell_length_c   6.041
_cell_angle_alpha   64.450
_cell_angle_beta   64.450
_cell_angle_gamma   30.488
_symmetry_Int_Tables_number   1
_cell_volume   126.770
_cell_formula_units_Z   1
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  0.244  0.244  0.744  1.0
  Cr  Cr1  1  0.756  0.756  0.257  1.0
  Cu  Cu2  1  0.500  0.500  0.484  1.0
  S  S3  1  0.376  0.376  0.288  1.0
  S  S4  1  0.620  0.620  0.699  1.0
  S  S5  1  0.869  0.869  0.809  1.0
  S  S6  1  0.136  0.136  0.218  1.0
[/CIF]
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