data_SnHgTeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHgTeS
_chemical_formula_sum   'Sn1 Hg1 Te1 S1'
_cell_volume   99.87
_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
  Sn  Sn2  1  0.68  0.68  0.68  1.0
  Hg  Hg0  1  0.84  0.84  0.84  1.0
  Te  Te3  1  0.52  0.52  0.52  1.0
  S  S1  1  0.0  0.0  0.0  1.0

data_SnHgTeS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SnHgTeS
_chemical_formula_sum   'Sn3 Hg3 Te3 S3'
_cell_volume   299.6
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sn  Sn0  3  0.0  0.0  0.32  1.0
  Hg  Hg1  3  0.0  0.0  0.16  1.0
  Te  Te2  3  0.0  0.0  0.48  1.0
  S  S3  3  0.0  0.0  0.0  1.0

Sn Hg Te S
Sn Hg Te S 0 2 o o o 0 1 o o o 1 3 + + + 
HgSnTeS crystallizes in the trigonal R3m space group. Hg(1) is bonded in a distorted linear geometry to one Sn(1), three equivalent Te(1), and one S(1) atom. The Hg(1)-Sn(1) bond length is 2.03 Å. All Hg(1)-Te(1) bond lengths are 3.01 Å. The Hg(1)-S(1) bond length is 2.03 Å. Sn(1) is bonded to one Hg(1), one Te(1), and three equivalent S(1) atoms to form SnHgTeS3 trigonal bipyramids that share corners with six equivalent Sn(1)HgTeS3 trigonal bipyramids and  a cornercorner with one S(1)Sn3Hg trigonal pyramid. The Sn(1)-Te(1) bond length is 2.03 Å. All Sn(1)-S(1) bond lengths are 3.01 Å. Te(1) is bonded in a distorted single-bond geometry to three equivalent Hg(1) and one Sn(1) atom. S(1) is bonded to one Hg(1) and three equivalent Sn(1) atoms to form distorted SSn3Hg trigonal pyramids that share  a cornercorner with one Sn(1)HgTeS3 trigonal bipyramid and corners with six equivalent S(1)Sn3Hg trigonal pyramids.