data_Si2GeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   5.32
_cell_angle_alpha   108.64
_cell_angle_beta   108.64
_cell_angle_gamma   44.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2GeSb
_chemical_formula_sum   'Si2 Ge1 Sb1'
_cell_volume   80.98
_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  0.76  0.0  0.14  1.0
  Si  Si3  1  0.35  0.0  0.86  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.55  0.0  0.5  1.0

data_Si2GeSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.82
_cell_length_c   5.32
_cell_angle_alpha   108.64
_cell_angle_beta   90.0
_cell_angle_gamma   112.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2GeSb
_chemical_formula_sum   'Si2 Ge1 Sb1'
_cell_volume   80.98
_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  0.24  0.86  1.0
  Si  Si1  1  0.0  0.65  0.14  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.45  0.5  1.0

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