data_Ba2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32
_cell_length_b   8.32
_cell_length_c   18.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Cd
_chemical_formula_sum   'Ba16 Cd8'
_cell_volume   1100.96
_cell_formula_units_Z   8
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  0.0  0.8  0.82  1.0
  Ba  Ba1  1  0.16  0.4  0.53  1.0
  Ba  Ba2  1  0.16  0.4  0.64  1.0
  Ba  Ba3  1  0.0  0.8  0.71  1.0
  Ba  Ba4  1  0.08  0.6  0.18  1.0
  Ba  Ba5  1  0.16  0.0  0.18  1.0
  Ba  Ba6  1  0.92  0.6  0.18  1.0
  Ba  Ba7  1  0.08  0.6  0.0  1.0
  Ba  Ba8  1  0.16  0.0  0.0  1.0
  Ba  Ba9  1  0.92  0.6  0.0  1.0
  Ba  Ba10  1  0.6  0.19  0.77  1.0
  Ba  Ba11  1  0.0  0.03  0.77  1.0
  Ba  Ba12  1  0.4  0.19  0.77  1.0
  Ba  Ba13  1  0.56  0.01  0.59  1.0
  Ba  Ba14  1  0.16  0.18  0.59  1.0
  Ba  Ba15  1  0.76  0.01  0.59  1.0
  Cd  Cd16  1  0.0  0.0  0.7  1.0
  Cd  Cd17  1  0.0  0.0  0.65  1.0
  Cd  Cd18  1  0.0  0.0  0.53  1.0
  Cd  Cd19  1  0.0  0.0  0.83  1.0
  Cd  Cd20  1  0.0  0.8  0.07  1.0
  Cd  Cd21  1  0.16  0.4  0.28  1.0
  Cd  Cd22  1  0.16  0.4  0.25  1.0
  Cd  Cd23  1  0.0  0.8  0.11  1.0

data_Ba2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.32
_cell_length_b   8.32
_cell_length_c   18.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Cd
_chemical_formula_sum   'Ba16 Cd8'
_cell_volume   1100.96
_cell_formula_units_Z   8
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  0.0  0.03  0.77  1.0
  Ba  Ba1  1  0.0  0.8  0.71  1.0
  Ba  Ba2  1  0.0  0.8  0.82  1.0
  Ba  Ba3  1  0.08  0.6  -0.0  1.0
  Ba  Ba4  1  0.08  0.6  0.18  1.0
  Ba  Ba5  1  0.16  0.0  0.0  1.0
  Ba  Ba6  1  0.16  0.0  0.18  1.0
  Ba  Ba7  1  0.16  0.18  0.59  1.0
  Ba  Ba8  1  0.16  0.4  0.53  1.0
  Ba  Ba9  1  0.16  0.4  0.64  1.0
  Ba  Ba10  1  0.4  0.19  0.77  1.0
  Ba  Ba11  1  0.56  0.01  0.59  1.0
  Ba  Ba12  1  0.6  0.19  0.77  1.0
  Ba  Ba13  1  0.76  0.01  0.59  1.0
  Ba  Ba14  1  0.92  0.6  0.0  1.0
  Ba  Ba15  1  0.92  0.6  0.18  1.0
  Cd  Cd16  1  0.0  0.0  0.53  1.0
  Cd  Cd17  1  0.0  0.0  0.65  1.0
  Cd  Cd18  1  0.0  0.0  0.7  1.0
  Cd  Cd19  1  0.0  0.0  0.83  1.0
  Cd  Cd20  1  0.0  0.8  0.07  1.0
  Cd  Cd21  1  0.0  0.8  0.11  1.0
  Cd  Cd22  1  0.16  0.4  0.25  1.0
  Cd  Cd23  1  0.16  0.4  0.28  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Cd Cd Cd Cd Cd Cd Cd Cd
Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Cd Cd Cd Cd Cd Cd Cd Cd 0 19 o + o 0 3 o o o 1 14 o o o 1 2 o o o 2 14 o o o 3 17 o + o 3 16 o + o 4 6 - o o 5 23 o - o 7 9 - o o 8 20 o - o 10 12 o o o 11 16 o o o 11 19 o o o 13 15 o o o 14 18 o o o 14 17 o o o 16 17 o o o 20 23 o o o 21 22 o o o 