data_Sc2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Al
_chemical_formula_sum   'Sc6 Al3'
_cell_volume   227.61
_cell_formula_units_Z   3
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  0.17  0.02  0.92  1.0
  Sc  Sc4  1  0.65  0.0  0.92  1.0
  Sc  Sc5  1  0.18  0.16  0.92  1.0
  Sc  Sc6  1  0.83  0.02  0.42  1.0
  Sc  Sc7  1  0.34  0.0  0.42  1.0
  Sc  Sc8  1  0.82  0.16  0.42  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.45  0.67  1.0
  Al  Al2  1  0.99  0.73  0.67  1.0

data_Sc2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Al
_chemical_formula_sum   'Sc6 Al3'
_cell_volume   227.61
_cell_formula_units_Z   3
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  0.17  0.02  0.92  1.0
  Sc  Sc1  1  0.18  0.16  0.92  1.0
  Sc  Sc2  1  0.34  0.0  0.42  1.0
  Sc  Sc3  1  0.65  0.0  0.92  1.0
  Sc  Sc4  1  0.82  0.16  0.42  1.0
  Sc  Sc5  1  0.83  0.02  0.42  1.0
  Al  Al6  1  0.0  0.0  0.0  1.0
  Al  Al7  1  0.0  0.45  0.67  1.0
  Al  Al8  1  0.99  0.73  0.67  1.0

Sc Sc Sc Sc Sc Sc Al Al Al
Sc Sc Sc Sc Sc Sc Al Al Al 0 2 o o o 0 6 o o + 1 6 + o + 2 6 o o + 3 5 o o o 3 4 + o o 3 4 o o o 4 8 - - o 4 5 o o o 7 8 - o o 