data_TiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2
_chemical_formula_sum   'Ti4 Pd8'
_cell_volume   198.59
_cell_formula_units_Z   4
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  Ti8  1  0.0  0.02  0.49  1.0
  Ti  Ti9  1  0.0  0.02  0.71  1.0
  Ti  Ti10  1  0.61  0.51  0.69  1.0
  Ti  Ti11  1  0.61  0.51  0.9  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.2  1.0
  Pd  Pd2  1  0.0  0.54  0.29  1.0
  Pd  Pd3  1  0.72  0.76  0.29  1.0
  Pd  Pd4  1  0.34  0.77  0.1  1.0
  Pd  Pd5  1  0.28  0.76  0.29  1.0
  Pd  Pd6  1  0.89  0.77  0.1  1.0
  Pd  Pd7  1  0.61  0.98  0.1  1.0

data_TiPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2
_chemical_formula_sum   'Ti4 Pd8'
_cell_volume   198.59
_cell_formula_units_Z   4
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  Ti0  1  0.0  0.02  0.49  1.0
  Ti  Ti1  1  0.0  0.02  0.71  1.0
  Ti  Ti2  1  0.61  0.51  0.69  1.0
  Ti  Ti3  1  0.61  0.51  0.9  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.0  0.0  0.2  1.0
  Pd  Pd6  1  0.0  0.54  0.29  1.0
  Pd  Pd7  1  0.28  0.76  0.29  1.0
  Pd  Pd8  1  0.34  0.77  0.1  1.0
  Pd  Pd9  1  0.61  0.98  0.1  1.0
  Pd  Pd10  1  0.72  0.76  0.29  1.0
  Pd  Pd11  1  0.89  0.77  0.1  1.0

Ti Ti Ti Ti Pd Pd Pd Pd Pd Pd Pd Pd
Ti Ti Ti Ti Pd Pd Pd Pd Pd Pd Pd Pd 0 7 - - o 0 1 o o o 2 3 o o o 3 10 o o + 4 10 - - o 5 7 - - o 5 10 - - o 6 9 o o o 7 10 o o o 8 11 o o o 
TiPd2 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ti(2) and one Pd(4) atom. The Ti(1)-Ti(2) bond length is 1.81 Å. The Ti(1)-Pd(4) bond length is 2.17 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Ti(1) and one Pd(1) atom. The Ti(2)-Pd(1) bond length is 2.47 Å. In the third Ti site, Ti(3) is bonded in a 1-coordinate geometry to one Ti(4) atom. The Ti(3)-Ti(4) bond length is 1.81 Å. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one Ti(3), one Pd(5), one Pd(7), one Pd(8), and two equivalent Pd(1) atoms. The Ti(4)-Pd(5) bond length is 2.95 Å. The Ti(4)-Pd(7) bond length is 2.17 Å. The Ti(4)-Pd(8) bond length is 3.20 Å. There is one shorter (2.48 Å) and one longer (3.08 Å) Ti(4)-Pd(1) bond length. There are eight inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(4), and one Pd(7) atom. The Pd(1)-Pd(7) bond length is 1.32 Å. In the second Pd site, Pd(2) is bonded in a 1-coordinate geometry to one Pd(4) and one Pd(7) atom. The Pd(2)-Pd(4) bond length is 1.60 Å. The Pd(2)-Pd(7) bond length is 1.32 Å. In the third Pd site, Pd(3) is bonded in a distorted single-bond geometry to one Pd(6) atom. The Pd(3)-Pd(6) bond length is 1.31 Å. In the fourth Pd site, Pd(4) is bonded in a 2-coordinate geometry to one Ti(1) and one Pd(2) atom. In the fifth Pd site, Pd(5) is bonded in a 2-coordinate geometry to one Ti(4), one Pd(6), and one Pd(8) atom. The Pd(5)-Pd(6) bond length is 1.67 Å. The Pd(5)-Pd(8) bond length is 1.31 Å. In the sixth Pd site, Pd(6) is bonded in a 2-coordinate geometry to one Pd(3) and one Pd(5) atom. In the seventh Pd site, Pd(7) is bonded in a 3-coordinate geometry to one Ti(4), one Pd(1), and one Pd(2) atom. In the eighth Pd site, Pd(8) is bonded in a distorted single-bond geometry to one Ti(4) and one Pd(5) atom.