data_TbAlCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAlCd2
_chemical_formula_sum   'Tb1 Al1 Cd2'
_cell_volume   84.27
_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
  Tb  Tb3  1  0.48  0.48  0.48  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.74  0.74  0.74  1.0
  Cd  Cd2  1  0.22  0.22  0.22  1.0

data_TbAlCd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbAlCd2
_chemical_formula_sum   'Tb3 Al3 Cd6'
_cell_volume   252.82
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Tb  Tb0  3  0.0  0.0  0.52  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Cd  Cd2  3  0.0  0.0  0.26  1.0
  Cd  Cd3  3  0.0  0.0  0.78  1.0

Tb Al Cd Cd
TbCd2Al is Heusler structured and crystallizes in the trigonal R3m space group. Tb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cd(1), four equivalent Cd(2), and six equivalent Al(1) atoms. There are three shorter (2.98 Å) and one longer (3.14 Å) Tb(1)-Cd(1) bond length. There are three shorter (2.98 Å) and one longer (3.14 Å) Tb(1)-Cd(2) bond length. There are three shorter (3.34 Å) and three longer (3.63 Å) Tb(1)-Al(1) bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tb(1) and four equivalent Al(1) atoms. There are three shorter (2.98 Å) and one longer (3.14 Å) Cd(1)-Al(1) bond length. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to four equivalent Tb(1) and four equivalent Al(1) atoms. There is one shorter (2.65 Å) and three longer (3.15 Å) Cd(2)-Al(1) bond lengths. Al(1) is bonded in a 14-coordinate geometry to six equivalent Tb(1), four equivalent Cd(1), and four equivalent Cd(2) atoms.