The material structure described by HgCr2S4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing CrS6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing CrS6 octahedra. Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), and one Hg(1) atom to form a mixture of corner and edge-sharing SCr3Hg trigonal pyramids. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. is represented by the CIF file [CIF]
data_Cr2HgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.584
_cell_length_b   6.031
_cell_length_c   6.887
_cell_angle_alpha   77.548
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   145.390
_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
  Cr  Cr0  1  0.500  0.000  0.500  1.0
  Cr  Cr1  1  0.000  0.500  0.500  1.0
  Hg  Hg2  1  0.000  0.500  0.000  1.0
  S  S3  1  0.000  0.791  0.687  1.0
  S  S4  1  0.500  0.291  0.693  1.0
  S  S5  1  0.500  0.709  0.307  1.0
  S  S6  1  0.000  0.209  0.313  1.0
[/CIF]
.
The material structure described by HgCr2S4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing CrS6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing CrS6 octahedra. Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), and one Hg(1) atom to form a mixture of corner and edge-sharing SCr3Hg trigonal pyramids. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. is represented by the CIF file [CIF]
data_Cr2HgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.584
_cell_length_b   6.031
_cell_length_c   6.887
_cell_angle_alpha   77.548
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   145.390
_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
  Cr  Cr0  1  0.500  0.000  0.500  1.0
  Cr  Cr1  1  0.000  0.500  0.500  1.0
  Hg  Hg2  1  0.000  0.500  0.000  1.0
  S  S3  1  0.000  0.791  0.687  1.0
  S  S4  1  0.500  0.291  0.693  1.0
  S  S5  1  0.500  0.709  0.307  1.0
  S  S6  1  0.000  0.209  0.313  1.0
[/CIF]
.