data_SiGe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.5
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Bi
_chemical_formula_sum   'Si1 Ge2 Bi1'
_cell_volume   82.13
_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  Ge1  1  0.65  0.75  0.8  1.0
  Ge  Ge2  1  0.65  0.75  0.32  1.0
  Bi  Bi0  1  0.0  0.0  0.56  1.0

data_SiGe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.5
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Bi
_chemical_formula_sum   'Si1 Ge2 Bi1'
_cell_volume   82.13
_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  0.65  0.75  0.32  1.0
  Ge  Ge2  1  0.65  0.75  0.8  1.0
  Bi  Bi3  1  0.0  0.0  0.56  1.0

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