data_SrScAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   3.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScAl2
_chemical_formula_sum   'Sr1 Sc1 Al2'
_cell_volume   96.91
_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
  Sr  Sr3  1  0.63  0.63  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.63  0.0  0.76  1.0
  Al  Al1  1  0.0  0.63  0.76  1.0

data_SrScAl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   3.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrScAl2
_chemical_formula_sum   'Sr2 Sc2 Al4'
_cell_volume   193.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sr  Sr0  2  0.13  0.5  -0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Al  Al2  4  0.31  0.31  0.76  1.0

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