data_SiGeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   3.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGeTe2
_chemical_formula_sum   'Si1 Ge1 Te2'
_cell_volume   94.49
_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
  Ge  Ge0  1  0.57  0.0  0.0  1.0
  Te  Te2  1  0.79  0.18  0.82  1.0
  Te  Te3  1  0.79  0.82  0.82  1.0

data_SiGeTe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.63
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SiGeTe2
_chemical_formula_sum   'Si1 Ge1 Te2'
_cell_volume   94.51
_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  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.57  1.0
  Te  Te2  2  0.82  0.18  0.79  1.0

Si Ge Te Te
Si Ge Te Te 0 3 - - - 0 2 - o - 1 3 o - - 1 2 o o - 2 3 o - o 