data_ScAl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   4.97
_cell_angle_alpha   103.69
_cell_angle_beta   103.69
_cell_angle_gamma   35.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Cd
_chemical_formula_sum   'Sc1 Al2 Cd1'
_cell_volume   78.88
_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  0.2  0.0  0.13  1.0
  Al  Al0  1  0.76  0.0  0.81  1.0
  Al  Al1  1  0.67  0.0  0.63  1.0
  Cd  Cd2  1  0.46  0.0  0.48  1.0

data_ScAl2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.97
_cell_length_c   5.29
_cell_angle_alpha   103.69
_cell_angle_beta   107.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Cd
_chemical_formula_sum   'Sc1 Al2 Cd1'
_cell_volume   78.88
_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  0.13  0.2  1.0
  Al  Al1  1  0.0  0.63  0.67  1.0
  Al  Al2  1  0.0  0.81  0.76  1.0
  Cd  Cd3  1  0.0  0.48  0.46  1.0

Sc Al Al Cd
Sc Al Al Cd 0 3 o o o 1 2 o o o 2 3 o o o 