data_Nb2AlPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   141.26
_cell_angle_beta   127.35
_cell_angle_gamma   67.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlPb
_chemical_formula_sum   'Nb2 Al1 Pb1'
_cell_volume   76.27
_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  Nb1  1  0.0  0.39  0.32  1.0
  Nb  Nb2  1  0.78  0.0  0.16  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.48  1.0

data_Nb2AlPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.77
_cell_length_c   5.38
_cell_angle_alpha   116.33
_cell_angle_beta   109.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlPb
_chemical_formula_sum   'Nb2 Al1 Pb1'
_cell_volume   76.27
_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  0.84  0.63  1.0
  Nb  Nb1  1  0.68  0.07  0.07  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.52  0.52  0.52  1.0

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