data_ScAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.89
_cell_angle_alpha   103.55
_cell_angle_beta   103.55
_cell_angle_gamma   37.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Cu
_chemical_formula_sum   'Sc1 Al2 Cu1'
_cell_volume   68.36
_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  0.64  0.0  0.25  1.0
  Al  Al0  1  0.95  0.0  0.55  1.0
  Al  Al1  1  0.31  0.0  0.56  1.0
  Cu  Cu2  1  0.05  0.0  0.49  1.0

data_ScAl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.86
_cell_length_c   4.89
_cell_angle_alpha   103.55
_cell_angle_beta   90.0
_cell_angle_gamma   108.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Cu
_chemical_formula_sum   'Sc1 Al2 Cu1'
_cell_volume   68.36
_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  0.0  0.36  0.75  1.0
  Al  Al1  1  0.0  0.05  0.45  1.0
  Al  Al2  1  0.0  0.69  0.44  1.0
  Cu  Cu3  1  0.0  0.95  0.51  1.0

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