data_TaPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd2
_chemical_formula_sum   'Ta2 Pd4'
_cell_volume   98.67
_cell_formula_units_Z   2
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  Ta4  1  0.83  0.83  0.83  1.0
  Ta  Ta5  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.58  0.75  0.75  1.0
  Pd  Pd1  1  0.75  0.58  0.75  1.0
  Pd  Pd2  1  0.75  0.75  0.58  1.0
  Pd  Pd3  1  0.58  0.58  0.58  1.0

data_TaPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaPd2
_chemical_formula_sum   'Ta6 Pd12'
_cell_volume   296.0
_cell_formula_units_Z   6
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  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.17  1.0
  Pd  Pd2  9  0.11  0.06  0.3  1.0
  Pd  Pd3  3  0.0  0.0  0.42  1.0

Ta Ta Pd Pd Pd Pd
TaPd2 crystallizes in the trigonal R3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to one Ta(2), three equivalent Pd(1), and three equivalent Pd(2) atoms. The Ta(1)-Ta(2) bond length is 2.11 Å. All Ta(1)-Pd(1) bond lengths are 1.83 Å. All Ta(1)-Pd(2) bond lengths are 3.18 Å. In the second Ta site, Ta(2) is bonded in a distorted trigonal pyramidal geometry to one Ta(1) and three equivalent Pd(1) atoms. All Ta(2)-Pd(1) bond lengths are 2.52 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Ta(1), one Ta(2), one Pd(2), and two equivalent Pd(1) atoms. The Pd(1)-Pd(2) bond length is 1.49 Å. Both Pd(1)-Pd(1) bond lengths are 0.86 Å. In the second Pd site, Pd(2) is bonded in a 6-coordinate geometry to three equivalent Ta(1) and three equivalent Pd(1) atoms.