data_SiHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.13
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg2Te
_chemical_formula_sum   'Si1 Hg2 Te1'
_cell_volume   104.07
_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  Si2  1  0.16  0.0  0.97  1.0
  Hg  Hg0  1  0.09  0.0  0.15  1.0
  Hg  Hg1  1  0.1  0.07  0.17  1.0
  Te  Te3  1  0.21  0.07  0.77  1.0

data_SiHg2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.13
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg2Te
_chemical_formula_sum   'Si1 Hg2 Te1'
_cell_volume   104.07
_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  Si0  1  0.16  0.0  0.97  1.0
  Hg  Hg1  1  0.09  0.0  0.15  1.0
  Hg  Hg2  1  0.1  0.07  0.17  1.0
  Te  Te3  1  0.21  0.07  0.77  1.0

Si Hg Hg Te
Si Hg Hg Te 0 2 o o + 0 1 o o + 0 3 o o o 1 2 o o o 