data_Al2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Bi
_chemical_formula_sum   'Al4 Bi2'
_cell_volume   146.22
_cell_formula_units_Z   2
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
  Al  Al0  1  0.0  0.47  0.57  1.0
  Al  Al1  1  0.14  0.24  0.96  1.0
  Al  Al2  1  0.14  0.24  0.65  1.0
  Al  Al3  1  0.0  0.47  0.26  1.0
  Bi  Bi4  1  0.0  0.0  0.91  1.0
  Bi  Bi5  1  0.0  0.0  0.3  1.0

data_Al2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Bi
_chemical_formula_sum   'Al4 Bi2'
_cell_volume   146.22
_cell_formula_units_Z   2
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
  Al  Al0  1  0.0  0.47  0.26  1.0
  Al  Al1  1  0.0  0.47  0.57  1.0
  Al  Al2  1  0.14  0.24  0.65  1.0
  Al  Al3  1  0.14  0.24  0.96  1.0
  Bi  Bi4  1  0.0  0.0  0.3  1.0
  Bi  Bi5  1  0.0  0.0  0.91  1.0

Al Al Al Al Bi Bi
Al Al Al Al Bi Bi 0 2 o o o 1 4 o o o 3 5 o + o 3 5 o o o 