data_ScAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlCu2
_chemical_formula_sum   'Sc1 Al1 Cu2'
_cell_volume   60.96
_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  0.27  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.53  0.53  0.45  1.0
  Cu  Cu2  1  0.53  0.53  0.1  1.0

data_ScAlCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAlCu2
_chemical_formula_sum   'Sc2 Al2 Cu4'
_cell_volume   121.91
_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
  Sc  Sc0  2  0.0  0.0  0.27  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.03  0.5  0.1  1.0
  Cu  Cu3  2  0.03  0.5  0.45  1.0

Sc Al Cu Cu
Sc Al Cu Cu 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 o o o 