data_TaCd2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCd2Bi
_chemical_formula_sum   'Ta1 Cd2 Bi1'
_cell_volume   92.08
_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
  Ta  Ta3  1  0.58  0.58  0.58  1.0
  Cd  Cd1  1  0.79  0.79  0.79  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.38  0.38  0.38  1.0

data_TaCd2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaCd2Bi
_chemical_formula_sum   'Ta3 Cd6 Bi3'
_cell_volume   276.25
_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
  Ta  Ta0  3  0.0  0.0  0.42  1.0
  Cd  Cd1  3  0.0  0.0  0.0  1.0
  Cd  Cd2  3  0.0  0.0  0.21  1.0
  Bi  Bi3  3  0.0  0.0  0.62  1.0

Ta Cd Cd Bi
Ta Cd Cd Bi 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 + o + 1 2 o + + 1 2 + + o 1 2 + + + 1 3 o o + 1 3 o + o 1 3 + o o 2 3 - o o 2 3 o - o 2 3 o o - 
TaCd2Bi crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 2-coordinate geometry to one Cd(1), three equivalent Cd(2), and four equivalent Bi(1) atoms. The Ta(1)-Cd(1) bond length is 2.58 Å. All Ta(1)-Cd(2) bond lengths are 3.10 Å. There is one shorter (2.58 Å) and three longer (3.31 Å) Ta(1)-Bi(1) bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 1-coordinate geometry to one Ta(1), one Cd(2), and three equivalent Bi(1) atoms. The Cd(1)-Cd(2) bond length is 2.58 Å. All Cd(1)-Bi(1) bond lengths are 3.10 Å. In the second Cd site, Cd(2) is bonded in a 7-coordinate geometry to three equivalent Ta(1), one Cd(1), and three equivalent Bi(1) atoms. All Cd(2)-Bi(1) bond lengths are 2.97 Å. Bi(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), three equivalent Cd(1), and three equivalent Cd(2) atoms.