data_SiGe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Sb
_chemical_formula_sum   'Si1 Ge2 Sb1'
_cell_volume   83.35
_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  Si3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.9  0.0  0.81  1.0
  Ge  Ge1  1  0.9  0.0  0.01  1.0
  Sb  Sb2  1  0.0  0.0  0.41  1.0

data_SiGe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Sb
_chemical_formula_sum   'Si1 Ge2 Sb1'
_cell_volume   83.35
_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  0.9  0.0  0.01  1.0
  Ge  Ge2  1  0.9  0.0  0.81  1.0
  Sb  Sb3  1  0.0  0.0  0.41  1.0

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