data_SiGe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.47
_cell_angle_alpha   106.99
_cell_angle_beta   106.99
_cell_angle_gamma   42.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Bi
_chemical_formula_sum   'Si1 Ge2 Bi1'
_cell_volume   90.0
_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  0.87  0.0  0.17  1.0
  Ge  Ge1  1  1.0  0.0  0.46  1.0
  Ge  Ge2  1  0.78  0.0  0.36  1.0
  Bi  Bi0  1  0.02  0.0  0.8  1.0

data_SiGe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.08
_cell_length_c   5.47
_cell_angle_alpha   106.99
_cell_angle_beta   90.0
_cell_angle_gamma   111.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Bi
_chemical_formula_sum   'Si1 Ge2 Bi1'
_cell_volume   90.0
_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  0.13  0.83  1.0
  Ge  Ge1  1  0.0  0.0  0.54  1.0
  Ge  Ge2  1  0.0  0.22  0.64  1.0
  Bi  Bi3  1  0.0  0.98  0.2  1.0

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