data_ScNbAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.49
_cell_angle_alpha   96.02
_cell_angle_beta   96.02
_cell_angle_gamma   33.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbAl2
_chemical_formula_sum   'Sc1 Nb1 Al2'
_cell_volume   74.77
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.45  0.0  0.73  1.0
  Al  Al0  1  0.91  0.0  0.94  1.0
  Al  Al1  1  1.0  0.0  0.52  1.0

data_ScNbAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.97
_cell_length_c   5.49
_cell_angle_alpha   96.02
_cell_angle_beta   90.0
_cell_angle_gamma   106.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbAl2
_chemical_formula_sum   'Sc1 Nb1 Al2'
_cell_volume   74.77
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.55  0.27  1.0
  Al  Al2  1  0.0  0.0  0.48  1.0
  Al  Al3  1  0.0  0.09  0.06  1.0

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