data_HfNbAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.21
_cell_angle_alpha   99.57
_cell_angle_beta   99.57
_cell_angle_gamma   34.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbAl2
_chemical_formula_sum   'Hf1 Nb1 Al2'
_cell_volume   73.84
_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
  Hf  Hf2  1  0.36  0.0  0.56  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.75  0.0  0.95  1.0
  Al  Al1  1  0.97  0.0  0.17  1.0

data_HfNbAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.04
_cell_length_c   5.21
_cell_angle_alpha   99.57
_cell_angle_beta   90.0
_cell_angle_gamma   107.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbAl2
_chemical_formula_sum   'Hf1 Nb1 Al2'
_cell_volume   73.84
_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
  Hf  Hf0  1  0.0  0.64  0.44  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.0  0.03  0.83  1.0
  Al  Al3  1  0.0  0.25  0.05  1.0

Hf Nb Al Al
Hf Nb Al Al 0 1 o o o 0 1 o o + 0 3 - o o 0 0 + - o 0 2 o o o 1 3 - o o 1 2 - o - 2 3 o o + 