data_Sc2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   146.87
_cell_angle_beta   131.16
_cell_angle_gamma   60.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiAl
_chemical_formula_sum   'Sc2 Ti1 Al1'
_cell_volume   81.23
_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  Sc1  1  0.0  0.41  0.79  1.0
  Sc  Sc2  1  0.0  0.0  0.59  1.0
  Ti  Ti3  1  0.0  0.41  0.29  1.0
  Al  Al0  1  0.0  0.0  0.49  1.0

data_Sc2TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.83
_cell_length_c   5.84
_cell_angle_alpha   114.42
_cell_angle_beta   106.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiAl
_chemical_formula_sum   'Sc2 Ti1 Al1'
_cell_volume   81.23
_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  0.21  0.63  0.63  1.0
  Sc  Sc1  1  0.41  0.41  0.41  1.0
  Ti  Ti2  1  0.71  0.13  0.13  1.0
  Al  Al3  1  0.51  0.51  0.51  1.0

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