data_AlCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.35
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCd3
_chemical_formula_sum   'Al1 Cd3'
_cell_volume   85.13
_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  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.5  0.18  0.97  1.0
  Cd  Cd2  1  0.0  0.0  0.26  1.0
  Cd  Cd3  1  0.5  0.18  0.56  1.0

data_AlCd3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.35
_cell_length_b   3.0
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlCd3
_chemical_formula_sum   'Al1 Cd3'
_cell_volume   85.13
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.26  1.0
  Cd  Cd2  1  0.18  0.5  0.56  1.0
  Cd  Cd3  1  0.18  0.5  0.97  1.0

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