data_NbAl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   4.79
_cell_angle_alpha   106.96
_cell_angle_beta   106.96
_cell_angle_gamma   32.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Pd
_chemical_formula_sum   'Nb1 Al2 Pd1'
_cell_volume   64.26
_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  Nb2  1  0.24  0.0  0.01  1.0
  Al  Al0  1  0.65  0.0  0.33  1.0
  Al  Al1  1  0.9  0.0  0.35  1.0
  Pd  Pd3  1  0.38  0.0  0.71  1.0

data_NbAl2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.79
_cell_length_c   5.14
_cell_angle_alpha   106.96
_cell_angle_beta   106.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Pd
_chemical_formula_sum   'Nb1 Al2 Pd1'
_cell_volume   64.26
_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  0.0  0.01  0.24  1.0
  Al  Al1  1  0.0  0.33  0.65  1.0
  Al  Al2  1  0.0  0.35  0.9  1.0
  Pd  Pd3  1  0.0  0.71  0.38  1.0

Nb Al Al Pd
Nb Al Al Pd 0 3 o o - 1 2 o o o 