data_NbAl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   135.59
_cell_angle_beta   135.59
_cell_angle_gamma   64.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Bi
_chemical_formula_sum   'Nb1 Al2 Bi1'
_cell_volume   79.46
_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
  Nb  Nb3  1  0.0  0.0  0.63  1.0
  Al  Al0  1  0.0  0.07  0.32  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.07  0.0  0.32  1.0

data_NbAl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.48
_cell_angle_alpha   112.2
_cell_angle_beta   112.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Bi
_chemical_formula_sum   'Nb1 Al2 Bi1'
_cell_volume   79.46
_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
  Nb  Nb0  1  0.63  0.63  0.63  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.24  0.32  0.24  1.0
  Bi  Bi3  1  0.32  0.24  0.24  1.0

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