The material described by HfCrAgS4 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 Ag(1)S6 octahedra, edges with six equivalent Hf(1)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. 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 Ag(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. Ag(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted AgS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(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 44-56°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Cr(1) and one Ag(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 Ag(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Ag(1) atoms. In the fourth S site, S(4) is bonded to three equivalent Hf(1) and two equivalent Ag(1) atoms to form distorted edge-sharing SHf3Ag2 trigonal bipyramids. is represented by the CIF file [CIF]
data_HfCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.120
_cell_length_b   3.513
_cell_length_c   6.010
_cell_angle_alpha   90.000
_cell_angle_beta   113.780
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.829
_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  0.753  0.000  0.756  1.0
  Hf  Hf1  1  0.747  0.500  0.244  1.0
  Cr  Cr2  1  0.248  0.000  0.194  1.0
  Cr  Cr3  1  0.252  0.500  0.806  1.0
  Ag  Ag4  1  0.019  0.500  0.507  1.0
  Ag  Ag5  1  0.481  0.000  0.493  1.0
  S  S6  1  0.139  0.500  0.991  1.0
  S  S7  1  0.871  0.500  0.031  1.0
  S  S8  1  0.629  0.000  0.969  1.0
  S  S9  1  0.361  0.000  0.009  1.0
  S  S10  1  0.163  0.000  0.504  1.0
  S  S11  1  0.868  0.000  0.527  1.0
  S  S12  1  0.632  0.500  0.473  1.0
  S  S13  1  0.337  0.500  0.496  1.0
[/CIF]
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The material described by HfCrAgS4 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 Ag(1)S6 octahedra, edges with six equivalent Hf(1)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. 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 Ag(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. Ag(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted AgS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(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 44-56°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Cr(1) and one Ag(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 Ag(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Ag(1) atoms. In the fourth S site, S(4) is bonded to three equivalent Hf(1) and two equivalent Ag(1) atoms to form distorted edge-sharing SHf3Ag2 trigonal bipyramids. is represented by the CIF file [CIF]
data_HfCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.120
_cell_length_b   3.513
_cell_length_c   6.010
_cell_angle_alpha   90.000
_cell_angle_beta   113.780
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.829
_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  0.753  0.000  0.756  1.0
  Hf  Hf1  1  0.747  0.500  0.244  1.0
  Cr  Cr2  1  0.248  0.000  0.194  1.0
  Cr  Cr3  1  0.252  0.500  0.806  1.0
  Ag  Ag4  1  0.019  0.500  0.507  1.0
  Ag  Ag5  1  0.481  0.000  0.493  1.0
  S  S6  1  0.139  0.500  0.991  1.0
  S  S7  1  0.871  0.500  0.031  1.0
  S  S8  1  0.629  0.000  0.969  1.0
  S  S9  1  0.361  0.000  0.009  1.0
  S  S10  1  0.163  0.000  0.504  1.0
  S  S11  1  0.868  0.000  0.527  1.0
  S  S12  1  0.632  0.500  0.473  1.0
  S  S13  1  0.337  0.500  0.496  1.0
[/CIF]
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