The material described by HfCrCuS4 crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded in a 5-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. Cr(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form edge-sharing CrS6 octahedra. Cu(1) is bonded in a 5-coordinate geometry to two equivalent S(4) and three equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Hf(1) and three equivalent Cu(1) atoms to form distorted SHf2Cu3 square pyramids that share corners with two equivalent S(4)HfCr2Cu2 square pyramids, edges with three equivalent S(4)HfCr2Cu2 square pyramids, and edges with four equivalent S(1)Hf2Cu3 square pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Hf(1) and three equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Hf(1) and one Cr(1) atom. 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 SHfCr2Cu2 square pyramids that share corners with two equivalent S(1)Hf2Cu3 square pyramids, edges with two equivalent S(4)HfCr2Cu2 square pyramids, and edges with three equivalent S(1)Hf2Cu3 square pyramids. is represented by the CIF card [CIF]
data_HfCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.582
_cell_length_b   3.539
_cell_length_c   12.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.986
_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
  Hf  Hf0  1  0.153  0.250  0.667  1.0
  Hf  Hf1  1  0.847  0.750  0.333  1.0
  Hf  Hf2  1  0.347  0.750  0.167  1.0
  Hf  Hf3  1  0.653  0.250  0.833  1.0
  Cr  Cr4  1  0.111  0.250  0.062  1.0
  Cr  Cr5  1  0.889  0.750  0.938  1.0
  Cr  Cr6  1  0.389  0.750  0.562  1.0
  Cr  Cr7  1  0.611  0.250  0.438  1.0
  Cu  Cu8  1  0.097  0.750  0.481  1.0
  Cu  Cu9  1  0.903  0.250  0.519  1.0
  Cu  Cu10  1  0.403  0.250  0.981  1.0
  Cu  Cu11  1  0.597  0.750  0.019  1.0
  S  S12  1  0.997  0.750  0.634  1.0
  S  S13  1  0.003  0.250  0.366  1.0
  S  S14  1  0.503  0.250  0.134  1.0
  S  S15  1  0.497  0.750  0.866  1.0
  S  S16  1  0.019  0.250  0.894  1.0
  S  S17  1  0.981  0.750  0.106  1.0
  S  S18  1  0.481  0.750  0.394  1.0
  S  S19  1  0.519  0.250  0.606  1.0
  S  S20  1  0.218  0.250  0.232  1.0
  S  S21  1  0.782  0.750  0.768  1.0
  S  S22  1  0.282  0.750  0.732  1.0
  S  S23  1  0.718  0.250  0.268  1.0
  S  S24  1  0.248  0.750  1.000  1.0
  S  S25  1  0.752  0.250  0.000  1.0
  S  S26  1  0.252  0.250  0.500  1.0
  S  S27  1  0.748  0.750  0.500  1.0
[/CIF]
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The material described by HfCrCuS4 crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded in a 5-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. Cr(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form edge-sharing CrS6 octahedra. Cu(1) is bonded in a 5-coordinate geometry to two equivalent S(4) and three equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Hf(1) and three equivalent Cu(1) atoms to form distorted SHf2Cu3 square pyramids that share corners with two equivalent S(4)HfCr2Cu2 square pyramids, edges with three equivalent S(4)HfCr2Cu2 square pyramids, and edges with four equivalent S(1)Hf2Cu3 square pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Hf(1) and three equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Hf(1) and one Cr(1) atom. 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 SHfCr2Cu2 square pyramids that share corners with two equivalent S(1)Hf2Cu3 square pyramids, edges with two equivalent S(4)HfCr2Cu2 square pyramids, and edges with three equivalent S(1)Hf2Cu3 square pyramids. is represented by the CIF card [CIF]
data_HfCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.582
_cell_length_b   3.539
_cell_length_c   12.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.986
_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
  Hf  Hf0  1  0.153  0.250  0.667  1.0
  Hf  Hf1  1  0.847  0.750  0.333  1.0
  Hf  Hf2  1  0.347  0.750  0.167  1.0
  Hf  Hf3  1  0.653  0.250  0.833  1.0
  Cr  Cr4  1  0.111  0.250  0.062  1.0
  Cr  Cr5  1  0.889  0.750  0.938  1.0
  Cr  Cr6  1  0.389  0.750  0.562  1.0
  Cr  Cr7  1  0.611  0.250  0.438  1.0
  Cu  Cu8  1  0.097  0.750  0.481  1.0
  Cu  Cu9  1  0.903  0.250  0.519  1.0
  Cu  Cu10  1  0.403  0.250  0.981  1.0
  Cu  Cu11  1  0.597  0.750  0.019  1.0
  S  S12  1  0.997  0.750  0.634  1.0
  S  S13  1  0.003  0.250  0.366  1.0
  S  S14  1  0.503  0.250  0.134  1.0
  S  S15  1  0.497  0.750  0.866  1.0
  S  S16  1  0.019  0.250  0.894  1.0
  S  S17  1  0.981  0.750  0.106  1.0
  S  S18  1  0.481  0.750  0.394  1.0
  S  S19  1  0.519  0.250  0.606  1.0
  S  S20  1  0.218  0.250  0.232  1.0
  S  S21  1  0.782  0.750  0.768  1.0
  S  S22  1  0.282  0.750  0.732  1.0
  S  S23  1  0.718  0.250  0.268  1.0
  S  S24  1  0.248  0.750  1.000  1.0
  S  S25  1  0.752  0.250  0.000  1.0
  S  S26  1  0.252  0.250  0.500  1.0
  S  S27  1  0.748  0.750  0.500  1.0
[/CIF]
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