data_TiPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd3
_chemical_formula_sum   'Ti2 Pd6'
_cell_volume   125.64
_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
  Ti  Ti6  1  0.5  0.5  0.5  1.0
  Ti  Ti7  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.5  0.76  0.0  1.0
  Pd  Pd1  1  0.5  0.25  0.0  1.0
  Pd  Pd2  1  0.76  0.0  0.5  1.0
  Pd  Pd3  1  0.0  0.5  0.76  1.0
  Pd  Pd4  1  0.0  0.5  0.25  1.0
  Pd  Pd5  1  0.25  0.0  0.5  1.0

data_TiPd3
_symmetry_space_group_name_H-M   Pm-3n
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   223
_chemical_formula_structural   TiPd3
_chemical_formula_sum   'Ti2 Pd6'
_cell_volume   125.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y+1/2, x+1/2, z+1/2'
  4  'y+1/2, -x+1/2, -z+1/2'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y+1/2, -x+1/2, z+1/2'
  8  '-y+1/2, x+1/2, -z+1/2'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y+1/2, -x+1/2, -z+1/2'
  12  'y+1/2, x+1/2, z+1/2'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y+1/2, x+1/2, -z+1/2'
  16  '-y+1/2, -x+1/2, z+1/2'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z+1/2, -y+1/2, x+1/2'
  20  '-z+1/2, y+1/2, -x+1/2'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z+1/2, y+1/2, -x+1/2'
  24  '-z+1/2, -y+1/2, x+1/2'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z+1/2, -y+1/2, -x+1/2'
  28  'z+1/2, y+1/2, x+1/2'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z+1/2, y+1/2, x+1/2'
  32  'z+1/2, -y+1/2, -x+1/2'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x+1/2, z+1/2, -y+1/2'
  36  '-x+1/2, -z+1/2, y+1/2'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x+1/2, z+1/2, y+1/2'
  40  'x+1/2, -z+1/2, -y+1/2'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x+1/2, -z+1/2, -y+1/2'
  44  'x+1/2, z+1/2, y+1/2'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x+1/2, -z+1/2, y+1/2'
  48  '-x+1/2, z+1/2, -y+1/2'
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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  6  0.0  0.25  0.5  1.0

Ti Ti Pd Pd Pd Pd Pd Pd
Ti Ti Pd Pd Pd Pd Pd Pd 0 7 o o o 0 7 o + o 0 6 o o o 0 6 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 o o + 0 4 o o o 0 4 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 o - o 1 4 - o - 1 4 - o o 1 3 - o o 1 3 o o o 1 5 o - - 1 5 o o - 1 6 o - o 1 6 o o o 1 7 o o - 1 7 o o o 2 5 o o - 2 5 + o - 2 6 o o o 2 6 + o o 2 7 o + - 2 7 o + o 2 3 o o o 2 3 o + o 2 4 o + - 2 4 o + o 3 7 o o - 3 7 o o o 3 5 o o - 3 5 + o - 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o o o 4 7 o o o 4 7 + o o 4 6 + - o 4 6 + o o 4 5 + - o 4 5 + o o 5 7 o o o 5 7 o + o 5 6 o o o 5 6 o o + 6 7 o o o 6 7 o + o 
Pd3Ti crystallizes in the trigonal R3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form a mixture of face and edge-sharing TiPd12 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.82 Å) Ti(1)-Pd(1) bond lengths. There are three shorter (2.79 Å) and three longer (2.82 Å) Ti(1)-Pd(2) bond lengths. In the second Ti site, Ti(2) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form a mixture of face and edge-sharing TiPd12 cuboctahedra. There are three shorter (2.77 Å) and three longer (2.80 Å) Ti(2)-Pd(1) bond lengths. There are three shorter (2.79 Å) and three longer (2.82 Å) Ti(2)-Pd(2) bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Pd(2) atoms. There is one shorter (2.48 Å) and one longer (2.53 Å) Pd(1)-Pd(2) bond length. In the second Pd site, Pd(2) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Pd(1) atoms.