The material structure described by HfCrS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. Hf(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form HfS6 octahedra that share edges with two equivalent Hf(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra and edges with four equivalent Hf(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra and edges with four equivalent Hf(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent Hf(1) and one Cr(2) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to two equivalent Hf(1) and one Cr(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Hf(1), one Cr(1), and one Cr(2) atom. is represented by the CIF file [CIF]
data_HfCrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.047
_cell_length_b   7.046
_cell_length_c   6.960
_cell_angle_alpha   60.544
_cell_angle_beta   60.543
_cell_angle_gamma   61.677
_symmetry_Int_Tables_number   1
_cell_volume   249.394
_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  0.000  0.500  0.500  1.0
  Hf  Hf1  1  0.500  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.744  0.744  0.762  1.0
  S  S5  1  0.256  0.256  0.749  1.0
  S  S6  1  0.279  0.730  0.246  1.0
  S  S7  1  0.730  0.279  0.246  1.0
  S  S8  1  0.721  0.270  0.754  1.0
  S  S9  1  0.270  0.721  0.754  1.0
  S  S10  1  0.256  0.256  0.238  1.0
  S  S11  1  0.744  0.744  0.250  1.0
[/CIF]
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The material structure described by HfCrS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. Hf(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form HfS6 octahedra that share edges with two equivalent Hf(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra and edges with four equivalent Hf(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra and edges with four equivalent Hf(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent Hf(1) and one Cr(2) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to two equivalent Hf(1) and one Cr(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Hf(1), one Cr(1), and one Cr(2) atom. is represented by the CIF file [CIF]
data_HfCrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.047
_cell_length_b   7.046
_cell_length_c   6.960
_cell_angle_alpha   60.544
_cell_angle_beta   60.543
_cell_angle_gamma   61.677
_symmetry_Int_Tables_number   1
_cell_volume   249.394
_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  0.000  0.500  0.500  1.0
  Hf  Hf1  1  0.500  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.744  0.744  0.762  1.0
  S  S5  1  0.256  0.256  0.749  1.0
  S  S6  1  0.279  0.730  0.246  1.0
  S  S7  1  0.730  0.279  0.246  1.0
  S  S8  1  0.721  0.270  0.754  1.0
  S  S9  1  0.270  0.721  0.754  1.0
  S  S10  1  0.256  0.256  0.238  1.0
  S  S11  1  0.744  0.744  0.250  1.0
[/CIF]
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