data_SiSnHgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSnHgTe
_chemical_formula_sum   'Si1 Sn1 Hg1 Te1'
_cell_volume   100.63
_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
  Si  Si1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.69  0.69  0.69  1.0
  Hg  Hg0  1  0.85  0.85  0.85  1.0
  Te  Te3  1  0.54  0.54  0.54  1.0

data_SiSnHgTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SiSnHgTe
_chemical_formula_sum   'Si3 Sn3 Hg3 Te3'
_cell_volume   301.88
_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
  Si  Si0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.31  1.0
  Hg  Hg2  3  0.0  0.0  0.15  1.0
  Te  Te3  3  0.0  0.0  0.46  1.0

Si Sn Hg Te
Si Sn Hg Te 0 2 - - - 1 3 o o o 1 2 o o o 
HgSnSiTe crystallizes in the trigonal R3m space group. Hg(1) is bonded in a distorted linear geometry to one Sn(1), one Si(1), and three equivalent Te(1) atoms. The Hg(1)-Sn(1) bond length is 1.97 Å. The Hg(1)-Si(1) bond length is 1.97 Å. All Hg(1)-Te(1) bond lengths are 3.03 Å. Sn(1) is bonded in a distorted linear geometry to one Hg(1) and one Te(1) atom. The Sn(1)-Te(1) bond length is 1.97 Å. Si(1) is bonded in a distorted single-bond geometry to one Hg(1) atom. Te(1) is bonded in a distorted single-bond geometry to three equivalent Hg(1) and one Sn(1) atom.