data_ScNb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.07
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Al
_chemical_formula_sum   'Sc1 Nb2 Al1'
_cell_volume   74.37
_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  0.02  1.0
  Nb  Nb1  1  0.52  0.03  0.4  1.0
  Nb  Nb2  1  0.52  0.03  0.63  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_ScNb2Al
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.07
_cell_length_b   3.03
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScNb2Al
_chemical_formula_sum   'Sc1 Nb2 Al1'
_cell_volume   74.37
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.02  1.0
  Nb  Nb1  1  0.03  0.5  0.4  1.0
  Nb  Nb2  1  0.03  0.5  0.63  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

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