data_TaNb2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Cd
_chemical_formula_sum   'Ta1 Nb2 Cd1'
_cell_volume   74.69
_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  0.7  0.0  0.9  1.0
  Nb  Nb1  1  0.7  0.0  0.5  1.0
  Nb  Nb2  1  0.0  0.0  0.2  1.0
  Cd  Cd0  1  0.0  0.0  0.4  1.0

data_TaNb2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Cd
_chemical_formula_sum   'Ta1 Nb2 Cd1'
_cell_volume   74.69
_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  Ta0  1  0.7  0.0  0.9  1.0
  Nb  Nb1  1  0.0  0.0  0.2  1.0
  Nb  Nb2  1  0.7  0.0  0.5  1.0
  Cd  Cd3  1  0.0  0.0  0.4  1.0

Ta Nb Nb Cd
Ta Nb Nb Cd 0 0 + + o 0 0 o + o 0 0 + o o 0 2 o o + 0 2 + o + 1 3 + o o 2 3 o o o 
TaNb2Cd crystallizes in the triclinic P1 space group. Ta(1) is bonded in a 9-coordinate geometry to six equivalent Ta(1), one Nb(1), and two equivalent Nb(2) atoms. There are four shorter (2.85 Å) and two longer (3.40 Å) Ta(1)-Ta(1) bond lengths. The Ta(1)-Nb(1) bond length is 3.88 Å. There is one shorter (2.93 Å) and one longer (3.43 Å) Ta(1)-Nb(2) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Ta(1) and two equivalent Cd(1) atoms. There is one shorter (1.28 Å) and one longer (2.21 Å) Nb(1)-Cd(1) bond length. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to two equivalent Ta(1) and one Cd(1) atom. The Nb(2)-Cd(1) bond length is 1.98 Å. Cd(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms.