data_SiGe2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   3.43
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Te
_chemical_formula_sum   'Si1 Ge2 Te1'
_cell_volume   75.14
_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  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.47  0.72  0.93  1.0
  Ge  Ge1  1  0.47  0.72  0.53  1.0
  Te  Te3  1  0.0  0.0  0.73  1.0

data_SiGe2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.43
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Te
_chemical_formula_sum   'Si1 Ge2 Te1'
_cell_volume   75.14
_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  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.47  0.72  0.53  1.0
  Ge  Ge2  1  0.47  0.72  0.93  1.0
  Te  Te3  1  0.0  0.0  0.73  1.0

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