data_Ba2AlCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlCd
_chemical_formula_sum   'Ba2 Al1 Cd1'
_cell_volume   138.38
_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
  Ba  Ba1  1  0.59  0.0  0.58  1.0
  Ba  Ba2  1  0.0  0.0  0.16  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.0  0.59  0.58  1.0

data_Ba2AlCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   6.33
_cell_angle_alpha   114.13
_cell_angle_beta   114.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlCd
_chemical_formula_sum   'Ba2 Al1 Cd1'
_cell_volume   138.38
_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
  Ba  Ba0  1  0.16  0.16  0.16  1.0
  Ba  Ba1  1  0.58  0.99  0.99  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.99  0.58  0.99  1.0

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