data_Si2GeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   3.64
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   101.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2GeBi
_chemical_formula_sum   'Si2 Ge1 Bi1'
_cell_volume   90.71
_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  0.04  0.82  0.19  1.0
  Si  Si3  1  0.23  0.0  0.08  1.0
  Ge  Ge1  1  0.18  0.0  0.12  1.0
  Bi  Bi0  1  0.42  0.82  0.95  1.0

data_Si2GeBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.35
_cell_length_c   5.86
_cell_angle_alpha   101.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2GeBi
_chemical_formula_sum   'Si2 Ge1 Bi1'
_cell_volume   90.71
_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  0.77  0.92  1.0
  Si  Si1  1  0.18  0.96  0.81  1.0
  Ge  Ge2  1  0.0  0.82  0.88  1.0
  Bi  Bi3  1  0.18  0.58  0.05  1.0

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