data_Ta2BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   149.68
_cell_angle_beta   130.35
_cell_angle_gamma   59.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BPd
_chemical_formula_sum   'Ta2 B1 Pd1'
_cell_volume   57.51
_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  Ta2  1  0.0  0.0  0.22  1.0
  Ta  Ta3  1  0.39  0.0  0.74  1.0
  B  B0  1  0.0  0.0  0.7  1.0
  Pd  Pd1  1  0.0  0.23  0.84  1.0

data_Ta2BPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.47
_cell_length_c   5.32
_cell_angle_alpha   114.83
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BPd
_chemical_formula_sum   'Ta2 B1 Pd1'
_cell_volume   57.51
_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  0.66  0.26  0.66  1.0
  Ta  Ta1  1  0.78  0.78  0.78  1.0
  B  B2  1  0.3  0.3  0.3  1.0
  Pd  Pd3  1  0.16  0.4  0.4  1.0

Ta Ta B Pd
Ta Ta B Pd 0 1 - o - 0 1 o o o 0 0 o + + 0 3 o o o 0 3 o - - 0 2 o o - 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
Ta2PdB crystallizes in the triclinic P1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to two equivalent Ta(2), two equivalent Pd(1), and one B(1) atom. There is one shorter (2.11 Å) and one longer (2.52 Å) Ta(1)-Ta(2) bond length. There is one shorter (2.29 Å) and one longer (2.53 Å) Ta(1)-Pd(1) bond length. The Ta(1)-B(1) bond length is 2.76 Å. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to two equivalent Ta(1), two equivalent Pd(1), and one B(1) atom. There is one shorter (1.96 Å) and one longer (2.44 Å) Ta(2)-Pd(1) bond length. The Ta(2)-B(1) bond length is 1.98 Å. Pd(1) is bonded in a distorted single-bond geometry to two equivalent Ta(1), two equivalent Ta(2), and one B(1) atom. The Pd(1)-B(1) bond length is 0.73 Å. B(1) is bonded in a single-bond geometry to one Ta(1), one Ta(2), and one Pd(1) atom.