The material described by Cr2HgSe3S is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(2), two equivalent Se(1), two equivalent Se(3), and one S(1) atom to form CrSe5S octahedra that share corners with three equivalent Hg(1)Se2S2 tetrahedra, corners with three equivalent Hg(2)Se4 tetrahedra, edges with two equivalent Cr(1)Se5S octahedra, and edges with four equivalent Cr(2)Se4S2 octahedra. In the second Cr site, Cr(2) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent S(1) atoms to form CrSe4S2 octahedra that share corners with three equivalent Hg(1)Se2S2 tetrahedra, corners with three equivalent Hg(2)Se4 tetrahedra, edges with two equivalent Cr(2)Se4S2 octahedra, and edges with four equivalent Cr(1)Se5S octahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form HgSe2S2 tetrahedra that share corners with six equivalent Cr(2)Se4S2 octahedra and corners with six equivalent Cr(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Hg site, Hg(2) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form HgSe4 tetrahedra that share corners with six equivalent Cr(2)Se4S2 octahedra and corners with six equivalent Cr(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 61-62°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cr(2), two equivalent Cr(1), and one Hg(1) atom to form distorted SeCr3Hg trigonal pyramids that share corners with two equivalent S(1)Cr3Hg tetrahedra, corners with four equivalent Se(2)Cr3Hg tetrahedra, corners with five equivalent Se(3)Cr3Hg tetrahedra,  a cornercorner with one Se(1)Cr3Hg trigonal pyramid, edges with two equivalent S(1)Cr3Hg tetrahedra, and  an edgeedge with one Se(1)Cr3Hg trigonal pyramid. In the second Se site, Se(2) is bonded to one Cr(1), two equivalent Cr(2), and one Hg(2) atom to form distorted SeCr3Hg tetrahedra that share  a cornercorner with one Se(2)Cr3Hg tetrahedra, corners with two equivalent Se(3)Cr3Hg tetrahedra, corners with five equivalent S(1)Cr3Hg tetrahedra, corners with four equivalent Se(1)Cr3Hg trigonal pyramids,  an edgeedge with one Se(2)Cr3Hg tetrahedra, and edges with two equivalent Se(3)Cr3Hg tetrahedra. In the third Se site, Se(3) is bonded to one Cr(2), two equivalent Cr(1), and one Hg(2) atom to form distorted SeCr3Hg tetrahedra that share  a cornercorner with one Se(3)Cr3Hg tetrahedra, corners with two equivalent Se(2)Cr3Hg tetrahedra, corners with four equivalent S(1)Cr3Hg tetrahedra, corners with five equivalent Se(1)Cr3Hg trigonal pyramids,  an edgeedge with one Se(3)Cr3Hg tetrahedra, and edges with two equivalent Se(2)Cr3Hg tetrahedra. S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Hg(1) atom to form distorted SCr3Hg tetrahedra that share  a cornercorner with one S(1)Cr3Hg tetrahedra, corners with four equivalent Se(3)Cr3Hg tetrahedra, corners with five equivalent Se(2)Cr3Hg tetrahedra, corners with two equivalent Se(1)Cr3Hg trigonal pyramids,  an edgeedge with one S(1)Cr3Hg tetrahedra, and edges with two equivalent Se(1)Cr3Hg trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2HgSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.623
_cell_length_b   7.623
_cell_length_c   7.623
_cell_angle_alpha   120.189
_cell_angle_beta   119.826
_cell_angle_gamma   89.987
_symmetry_Int_Tables_number   1
_cell_volume   313.181
_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
  Cr  Cr0  1  0.755  0.005  0.250  1.0
  Cr  Cr1  1  0.755  0.505  0.750  1.0
  Cr  Cr2  1  0.759  0.000  0.759  1.0
  Cr  Cr3  1  0.241  0.000  0.241  1.0
  Hg  Hg4  1  0.115  0.615  0.500  1.0
  Hg  Hg5  1  0.377  0.377  0.000  1.0
  Se  Se6  1  0.984  0.765  0.220  1.0
  Se  Se7  1  0.545  0.765  0.780  1.0
  Se  Se8  1  0.519  0.233  0.714  1.0
  Se  Se9  1  0.519  0.804  0.286  1.0
  Se  Se10  1  0.516  0.235  0.281  1.0
  Se  Se11  1  0.954  0.235  0.719  1.0
  S  S12  1  0.981  0.768  0.788  1.0
  S  S13  1  0.981  0.193  0.212  1.0
[/CIF]
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The material described by Cr2HgSe3S is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(2), two equivalent Se(1), two equivalent Se(3), and one S(1) atom to form CrSe5S octahedra that share corners with three equivalent Hg(1)Se2S2 tetrahedra, corners with three equivalent Hg(2)Se4 tetrahedra, edges with two equivalent Cr(1)Se5S octahedra, and edges with four equivalent Cr(2)Se4S2 octahedra. In the second Cr site, Cr(2) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent S(1) atoms to form CrSe4S2 octahedra that share corners with three equivalent Hg(1)Se2S2 tetrahedra, corners with three equivalent Hg(2)Se4 tetrahedra, edges with two equivalent Cr(2)Se4S2 octahedra, and edges with four equivalent Cr(1)Se5S octahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form HgSe2S2 tetrahedra that share corners with six equivalent Cr(2)Se4S2 octahedra and corners with six equivalent Cr(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Hg site, Hg(2) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form HgSe4 tetrahedra that share corners with six equivalent Cr(2)Se4S2 octahedra and corners with six equivalent Cr(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 61-62°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cr(2), two equivalent Cr(1), and one Hg(1) atom to form distorted SeCr3Hg trigonal pyramids that share corners with two equivalent S(1)Cr3Hg tetrahedra, corners with four equivalent Se(2)Cr3Hg tetrahedra, corners with five equivalent Se(3)Cr3Hg tetrahedra,  a cornercorner with one Se(1)Cr3Hg trigonal pyramid, edges with two equivalent S(1)Cr3Hg tetrahedra, and  an edgeedge with one Se(1)Cr3Hg trigonal pyramid. In the second Se site, Se(2) is bonded to one Cr(1), two equivalent Cr(2), and one Hg(2) atom to form distorted SeCr3Hg tetrahedra that share  a cornercorner with one Se(2)Cr3Hg tetrahedra, corners with two equivalent Se(3)Cr3Hg tetrahedra, corners with five equivalent S(1)Cr3Hg tetrahedra, corners with four equivalent Se(1)Cr3Hg trigonal pyramids,  an edgeedge with one Se(2)Cr3Hg tetrahedra, and edges with two equivalent Se(3)Cr3Hg tetrahedra. In the third Se site, Se(3) is bonded to one Cr(2), two equivalent Cr(1), and one Hg(2) atom to form distorted SeCr3Hg tetrahedra that share  a cornercorner with one Se(3)Cr3Hg tetrahedra, corners with two equivalent Se(2)Cr3Hg tetrahedra, corners with four equivalent S(1)Cr3Hg tetrahedra, corners with five equivalent Se(1)Cr3Hg trigonal pyramids,  an edgeedge with one Se(3)Cr3Hg tetrahedra, and edges with two equivalent Se(2)Cr3Hg tetrahedra. S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Hg(1) atom to form distorted SCr3Hg tetrahedra that share  a cornercorner with one S(1)Cr3Hg tetrahedra, corners with four equivalent Se(3)Cr3Hg tetrahedra, corners with five equivalent Se(2)Cr3Hg tetrahedra, corners with two equivalent Se(1)Cr3Hg trigonal pyramids,  an edgeedge with one S(1)Cr3Hg tetrahedra, and edges with two equivalent Se(1)Cr3Hg trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2HgSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.623
_cell_length_b   7.623
_cell_length_c   7.623
_cell_angle_alpha   120.189
_cell_angle_beta   119.826
_cell_angle_gamma   89.987
_symmetry_Int_Tables_number   1
_cell_volume   313.181
_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
  Cr  Cr0  1  0.755  0.005  0.250  1.0
  Cr  Cr1  1  0.755  0.505  0.750  1.0
  Cr  Cr2  1  0.759  0.000  0.759  1.0
  Cr  Cr3  1  0.241  0.000  0.241  1.0
  Hg  Hg4  1  0.115  0.615  0.500  1.0
  Hg  Hg5  1  0.377  0.377  0.000  1.0
  Se  Se6  1  0.984  0.765  0.220  1.0
  Se  Se7  1  0.545  0.765  0.780  1.0
  Se  Se8  1  0.519  0.233  0.714  1.0
  Se  Se9  1  0.519  0.804  0.286  1.0
  Se  Se10  1  0.516  0.235  0.281  1.0
  Se  Se11  1  0.954  0.235  0.719  1.0
  S  S12  1  0.981  0.768  0.788  1.0
  S  S13  1  0.981  0.193  0.212  1.0
[/CIF]
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