data_NaAl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   4.16
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2Bi
_chemical_formula_sum   'Na1 Al2 Bi1'
_cell_volume   102.38
_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
  Na  Na3  1  0.98  0.0  0.54  1.0
  Al  Al0  1  0.21  0.08  0.57  1.0
  Al  Al1  1  0.55  0.0  0.35  1.0
  Bi  Bi2  1  0.78  0.08  0.41  1.0

data_NaAl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.16
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2Bi
_chemical_formula_sum   'Na1 Al2 Bi1'
_cell_volume   102.38
_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
  Na  Na0  1  0.98  0.0  0.54  1.0
  Al  Al1  1  0.21  0.08  0.57  1.0
  Al  Al2  1  0.55  0.0  0.35  1.0
  Bi  Bi3  1  0.78  0.08  0.41  1.0

Na Al Al Bi
Na Al Al Bi 0 1 + o o 2 3 o o o 