data_TaV4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV4Pd
_chemical_formula_sum   'Ta1 V4 Pd1'
_cell_volume   87.48
_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  Ta1  1  0.76  0.76  0.76  1.0
  V  V2  1  0.66  0.66  0.39  1.0
  V  V3  1  0.66  0.39  0.66  1.0
  V  V4  1  0.39  0.66  0.66  1.0
  V  V5  1  0.39  0.39  0.39  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_TaV4Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaV4Pd
_chemical_formula_sum   'Ta3 V12 Pd3'
_cell_volume   262.45
_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  0.24  1.0
  V  V1  9  0.18  0.09  0.43  1.0
  V  V2  3  0.0  0.0  0.61  1.0
  Pd  Pd3  3  0.0  0.0  1.0  1.0

Ta V V V V Pd
Ta V V V V Pd 0 5 + o + 0 5 o + + 0 5 + + o 0 5 + + + 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 1 o o o 0 1 o o + 0 4 o o + 0 4 o + o 0 4 + o o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 2 3 o o o 2 4 o o o 2 5 + o + 3 4 o o o 3 5 o + + 4 5 + o o 4 5 o + o 4 5 o o + 
TaV4Pd crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 13-coordinate geometry to three equivalent V(2), six equivalent V(1), and four equivalent Pd(1) atoms. All Ta(1)-V(2) bond lengths are 2.91 Å. There are three shorter (2.49 Å) and three longer (2.71 Å) Ta(1)-V(1) bond lengths. There is one shorter (2.91 Å) and three longer (3.10 Å) Ta(1)-Pd(1) bond lengths. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to two equivalent Ta(1), one V(2), two equivalent V(1), and one Pd(1) atom. The V(1)-V(2) bond length is 2.28 Å. Both V(1)-V(1) bond lengths are 1.32 Å. The V(1)-Pd(1) bond length is 2.44 Å. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent V(1), and three equivalent Pd(1) atoms. All V(2)-Pd(1) bond lengths are 2.96 Å. Pd(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), three equivalent V(1), and three equivalent V(2) atoms.