data_Al3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Cd
_chemical_formula_sum   'Al3 Cd1'
_cell_volume   75.53
_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
  Al  Al0  1  0.42  0.0  0.44  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.42  0.0  0.97  1.0
  Cd  Cd3  1  0.0  0.0  0.21  1.0

data_Al3Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.92
_cell_length_b   4.98
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al3Cd
_chemical_formula_sum   'Al6 Cd2'
_cell_volume   151.11
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.08  0.5  0.03  1.0
  Al  Al2  2  0.08  0.5  0.56  1.0
  Cd  Cd3  2  0.0  0.0  0.79  1.0

Al Al Al Cd
Al Al Al Cd 0 0 + + o 0 0 o + o 0 0 + o o 0 3 o o o 0 3 + o o 1 2 o o - 1 3 o o o 2 3 + o + 2 3 o o + 3 3 + + o 3 3 o + o 3 3 + o o 