data_Sn2GeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   5.11
_cell_angle_alpha   111.4
_cell_angle_beta   111.4
_cell_angle_gamma   33.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2GeBi
_chemical_formula_sum   'Sn2 Ge1 Bi1'
_cell_volume   107.81
_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
  Sn  Sn2  1  1.0  0.0  0.7  1.0
  Sn  Sn3  1  0.34  0.0  0.02  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.17  0.0  0.36  1.0

data_Sn2GeBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.11
_cell_length_c   6.42
_cell_angle_alpha   111.4
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2GeBi
_chemical_formula_sum   'Sn2 Ge1 Bi1'
_cell_volume   107.81
_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
  Sn  Sn0  1  0.0  0.02  0.34  1.0
  Sn  Sn1  1  0.0  0.7  1.0  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.36  0.17  1.0

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