data_Si2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.01
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   99.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2HgTe
_chemical_formula_sum   'Si2 Hg1 Te1'
_cell_volume   88.86
_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  0.61  0.01  0.53  1.0
  Si  Si2  1  0.12  0.01  0.02  1.0
  Hg  Hg0  1  0.87  0.0  0.78  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Si2HgTe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.93
_cell_length_b   4.01
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   99.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Si2HgTe
_chemical_formula_sum   'Si2 Hg1 Te1'
_cell_volume   88.86
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Si0  1  0.12  0.0  0.02  1.0
  Si  Si1  1  0.61  0.0  0.53  1.0
  Hg  Hg2  1  0.87  0.0  0.78  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Si Si Hg Te
Si Si Hg Te 0 2 o o o 1 3 o o o 1 2 - o - 2 3 + o + 
HgSi2Te crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HgSi2Te cluster. Hg(1) is bonded in a linear geometry to one Si(1) and one Te(1) atom. The Hg(1)-Si(1) bond length is 1.90 Å. The Hg(1)-Te(1) bond length is 1.70 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Hg(1) atom. In the second Si site, Si(2) is bonded in a single-bond geometry to one Te(1) atom. The Si(2)-Te(1) bond length is 0.36 Å. Te(1) is bonded in a distorted single-bond geometry to one Hg(1) and one Si(2) atom.