data_Sc3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   46.67
_cell_angle_beta   46.67
_cell_angle_gamma   46.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Al2
_chemical_formula_sum   'Sc6 Al4'
_cell_volume   222.78
_cell_formula_units_Z   2
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  Sc4  1  0.34  0.21  0.59  1.0
  Sc  Sc5  1  0.28  0.56  0.59  1.0
  Sc  Sc6  1  0.38  0.23  0.59  1.0
  Sc  Sc7  1  0.62  0.77  0.02  1.0
  Sc  Sc8  1  0.72  0.44  0.02  1.0
  Sc  Sc9  1  0.66  0.79  0.02  1.0
  Al  Al0  1  0.0  0.0  0.2  1.0
  Al  Al1  1  0.0  0.0  0.71  1.0
  Al  Al2  1  0.0  0.0  0.89  1.0
  Al  Al3  1  0.0  0.0  0.41  1.0

data_Sc3Al2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   7.72
_cell_angle_alpha   66.66
_cell_angle_beta   66.66
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc3Al2
_chemical_formula_sum   'Sc6 Al4'
_cell_volume   222.78
_cell_formula_units_Z   2
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  2  0.21  0.78  0.17  1.0
  Sc  Sc1  2  0.23  0.78  0.11  1.0
  Sc  Sc2  2  0.44  0.22  0.12  1.0
  Al  Al3  2  0.0  0.09  0.41  1.0
  Al  Al4  2  0.0  0.39  0.11  1.0

Sc Sc Sc Sc Sc Sc Al Al Al Al