data_SiGe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.97
_cell_length_c   6.55
_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   87.35
_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  0.99  1.0
  Ge  Ge1  1  0.0  0.0  0.36  1.0
  Ge  Ge2  1  0.68  0.99  0.68  1.0
  Bi  Bi0  1  0.68  0.99  0.8  1.0

data_SiGe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.97
_cell_length_c   6.55
_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   87.35
_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  0.99  1.0
  Ge  Ge1  1  0.0  0.0  0.36  1.0
  Ge  Ge2  1  0.68  0.99  0.68  1.0
  Bi  Bi3  1  0.68  0.99  0.8  1.0

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