data_BaCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   15.63
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd3
_chemical_formula_sum   'Ba6 Cd18'
_cell_volume   758.91
_cell_formula_units_Z   6
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  0.82  0.46  1.0
  Ba  Ba1  1  0.0  0.6  0.13  1.0
  Ba  Ba2  1  0.0  0.04  0.13  1.0
  Ba  Ba3  1  0.52  0.0  0.44  1.0
  Ba  Ba4  1  0.52  0.41  0.77  1.0
  Ba  Ba5  1  0.52  0.22  0.77  1.0
  Cd  Cd6  1  0.4  0.57  0.44  1.0
  Cd  Cd7  1  0.4  0.06  0.44  1.0
  Cd  Cd8  1  0.33  0.82  0.94  1.0
  Cd  Cd9  1  0.22  0.0  0.96  1.0
  Cd  Cd10  1  0.15  0.39  0.46  1.0
  Cd  Cd11  1  0.15  0.25  0.46  1.0
  Cd  Cd12  1  0.0  0.0  0.53  1.0
  Cd  Cd13  1  0.0  0.54  0.85  1.0
  Cd  Cd14  1  0.0  0.1  0.85  1.0
  Cd  Cd15  1  0.63  0.57  0.44  1.0
  Cd  Cd16  1  0.63  0.06  0.44  1.0
  Cd  Cd17  1  0.7  0.82  0.94  1.0
  Cd  Cd18  1  0.81  0.0  0.96  1.0
  Cd  Cd19  1  0.89  0.39  0.46  1.0
  Cd  Cd20  1  0.89  0.25  0.46  1.0
  Cd  Cd21  1  0.52  0.82  0.37  1.0
  Cd  Cd22  1  0.52  0.72  0.05  1.0
  Cd  Cd23  1  0.52  0.91  0.05  1.0

data_BaCd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.9
_cell_length_b   7.03
_cell_length_c   15.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd3
_chemical_formula_sum   'Ba6 Cd18'
_cell_volume   758.91
_cell_formula_units_Z   6
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  0.13  0.0  0.04  1.0
  Ba  Ba1  1  0.13  0.0  0.6  1.0
  Ba  Ba2  1  0.44  0.52  0.0  1.0
  Ba  Ba3  1  0.46  0.0  0.82  1.0
  Ba  Ba4  1  0.77  0.52  0.22  1.0
  Ba  Ba5  1  0.77  0.52  0.41  1.0
  Cd  Cd6  1  0.05  0.52  0.72  1.0
  Cd  Cd7  1  0.05  0.52  0.91  1.0
  Cd  Cd8  1  0.37  0.52  0.82  1.0
  Cd  Cd9  1  0.44  0.4  0.06  1.0
  Cd  Cd10  1  0.44  0.4  0.57  1.0
  Cd  Cd11  1  0.44  0.63  0.06  1.0
  Cd  Cd12  1  0.44  0.63  0.57  1.0
  Cd  Cd13  1  0.46  0.15  0.25  1.0
  Cd  Cd14  1  0.46  0.15  0.39  1.0
  Cd  Cd15  1  0.46  0.89  0.25  1.0
  Cd  Cd16  1  0.46  0.89  0.39  1.0
  Cd  Cd17  1  0.53  0.0  0.0  1.0
  Cd  Cd18  1  0.85  0.0  0.1  1.0
  Cd  Cd19  1  0.85  0.0  0.54  1.0
  Cd  Cd20  1  0.94  0.33  0.82  1.0
  Cd  Cd21  1  0.94  0.7  0.82  1.0
  Cd  Cd22  1  0.96  0.22  0.0  1.0
  Cd  Cd23  1  0.96  0.81  0.0  1.0

Ba Ba Ba Ba Ba Ba Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd
BaCd3 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one Cd(12), one Cd(7), and two equivalent Cd(16) atoms. The Ba(1)-Cd(12) bond length is 3.89 Å. The Ba(1)-Cd(7) bond length is 2.91 Å. There is one shorter (3.46 Å) and one longer (3.68 Å) Ba(1)-Cd(16) bond length. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(10), one Cd(8), and two equivalent Cd(17) atoms. The Ba(2)-Cd(1) bond length is 3.59 Å. The Ba(2)-Cd(10) bond length is 3.42 Å. The Ba(2)-Cd(8) bond length is 2.12 Å. There is one shorter (3.94 Å) and one longer (4.15 Å) Ba(2)-Cd(17) bond length. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one Cd(13), one Cd(4), one Cd(7), and one Cd(9) atom. The Ba(3)-Cd(13) bond length is 1.82 Å. The Ba(3)-Cd(4) bond length is 1.99 Å. The Ba(3)-Cd(7) bond length is 2.82 Å. The Ba(3)-Cd(9) bond length is 2.12 Å. In the fourth Ba site, Ba(4) is bonded in a 2-coordinate geometry to one Cd(11), one Cd(16), one Cd(18), and one Cd(2) atom. The Ba(4)-Cd(11) bond length is 1.27 Å. The Ba(4)-Cd(16) bond length is 2.91 Å. The Ba(4)-Cd(18) bond length is 3.01 Å. The Ba(4)-Cd(2) bond length is 1.27 Å. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one Ba(6), one Cd(1), one Cd(10), one Cd(14), one Cd(5), and two equivalent Cd(8) atoms. The Ba(5)-Ba(6) bond length is 3.02 Å. The Ba(5)-Cd(1) bond length is 3.44 Å. The Ba(5)-Cd(10) bond length is 3.44 Å. The Ba(5)-Cd(14) bond length is 3.42 Å. The Ba(5)-Cd(5) bond length is 3.42 Å. There is one shorter (3.94 Å) and one longer (4.15 Å) Ba(5)-Cd(8) bond length. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one Ba(5), one Cd(11), one Cd(13), one Cd(15), one Cd(2), one Cd(4), one Cd(6), and two equivalent Cd(9) atoms. The Ba(6)-Cd(11) bond length is 3.44 Å. The Ba(6)-Cd(13) bond length is 4.23 Å. The Ba(6)-Cd(15) bond length is 3.42 Å. The Ba(6)-Cd(2) bond length is 3.44 Å. The Ba(6)-Cd(4) bond length is 4.23 Å. The Ba(6)-Cd(6) bond length is 3.42 Å. There is one shorter (3.94 Å) and one longer (4.15 Å) Ba(6)-Cd(9) bond length. There are eighteen inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), one Cd(10), and one Cd(5) atom. The Cd(1)-Cd(10) bond length is 1.61 Å. The Cd(1)-Cd(5) bond length is 3.39 Å. In the second Cd site, Cd(2) is bonded in a single-bond geometry to one Ba(4) and one Ba(6) atom. In the third Cd site, Cd(3) is bonded in a 2-coordinate geometry to one Cd(17) and one Cd(18) atom. The Cd(3)-Cd(17) bond length is 2.14 Å. The Cd(3)-Cd(18) bond length is 2.14 Å. In the fourth Cd site, Cd(4) is bonded in a single-bond geometry to one Ba(3), one Ba(6), and one Cd(18) atom. The Cd(4)-Cd(18) bond length is 2.57 Å. In the fifth Cd site, Cd(5) is bonded in a 3-coordinate geometry to one Ba(5), one Cd(1), one Cd(14), and one Cd(6) atom. The Cd(5)-Cd(14) bond length is 1.84 Å. The Cd(5)-Cd(6) bond length is 2.17 Å. In the sixth Cd site, Cd(6) is bonded in a 3-coordinate geometry to one Ba(6), one Cd(15), and one Cd(5) atom. The Cd(6)-Cd(15) bond length is 1.84 Å. In the seventh Cd site, Cd(7) is bonded in a distorted L-shaped geometry to one Ba(1) and one Ba(3) atom. In the eighth Cd site, Cd(8) is bonded in a single-bond geometry to one Ba(2) and two equivalent Ba(5) atoms. In the ninth Cd site, Cd(9) is bonded in a 1-coordinate geometry to one Ba(3) and two equivalent Ba(6) atoms. In the tenth Cd site, Cd(10) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), one Cd(1), and one Cd(14) atom. The Cd(10)-Cd(14) bond length is 3.39 Å. In the eleventh Cd site, Cd(11) is bonded in a single-bond geometry to one Ba(4) and one Ba(6) atom. In the twelfth Cd site, Cd(12) is bonded in a 3-coordinate geometry to one Ba(1), one Cd(17), and one Cd(18) atom. The Cd(12)-Cd(17) bond length is 2.14 Å. The Cd(12)-Cd(18) bond length is 2.14 Å. In the thirteenth Cd site, Cd(13) is bonded in a single-bond geometry to one Ba(3), one Ba(6), and one Cd(18) atom. The Cd(13)-Cd(18) bond length is 2.57 Å. In the fourteenth Cd site, Cd(14) is bonded in a 3-coordinate geometry to one Ba(5), one Cd(10), one Cd(15), and one Cd(5) atom. The Cd(14)-Cd(15) bond length is 2.17 Å. In the fifteenth Cd site, Cd(15) is bonded in a 3-coordinate geometry to one Ba(6), one Cd(14), and one Cd(6) atom. In the sixteenth Cd site, Cd(16) is bonded in a 5-coordinate geometry to one Ba(4), two equivalent Ba(1), one Cd(17), and one Cd(18) atom. The Cd(16)-Cd(17) bond length is 2.70 Å. The Cd(16)-Cd(18) bond length is 2.70 Å. In the seventeenth Cd site, Cd(17) is bonded in a 5-coordinate geometry to two equivalent Ba(2), one Cd(12), one Cd(16), and one Cd(3) atom. In the eighteenth Cd site, Cd(18) is bonded in a 6-coordinate geometry to one Ba(4), one Cd(12), one Cd(13), one Cd(16), one Cd(3), and one Cd(4) atom.