The material structure described by Hg2TeS is Clathrate-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to three equivalent Te(1) and one S(1) atom to form HgTe3S tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. In the second Hg site, Hg(2) is bonded to one Te(1) and three equivalent S(1) atoms to form HgTeS3 tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. Te(1) is bonded to one Hg(2) and three equivalent Hg(1) atoms to form TeHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra. S(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg2TeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.771
_cell_length_b   7.771
_cell_length_c   7.771
_cell_angle_alpha   33.553
_cell_angle_beta   33.553
_cell_angle_gamma   33.553
_symmetry_Int_Tables_number   1
_cell_volume   127.705
_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
  Hg  Hg0  1  0.992  0.992  0.992  1.0
  Hg  Hg1  1  0.507  0.507  0.507  1.0
  Te  Te2  1  0.377  0.377  0.377  1.0
  S  S3  1  0.874  0.874  0.874  1.0
[/CIF]
.
The material structure described by Hg2TeS is Clathrate-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to three equivalent Te(1) and one S(1) atom to form HgTe3S tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. In the second Hg site, Hg(2) is bonded to one Te(1) and three equivalent S(1) atoms to form HgTeS3 tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. Te(1) is bonded to one Hg(2) and three equivalent Hg(1) atoms to form TeHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra. S(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg2TeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.771
_cell_length_b   7.771
_cell_length_c   7.771
_cell_angle_alpha   33.553
_cell_angle_beta   33.553
_cell_angle_gamma   33.553
_symmetry_Int_Tables_number   1
_cell_volume   127.705
_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
  Hg  Hg0  1  0.992  0.992  0.992  1.0
  Hg  Hg1  1  0.507  0.507  0.507  1.0
  Te  Te2  1  0.377  0.377  0.377  1.0
  S  S3  1  0.874  0.874  0.874  1.0
[/CIF]
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