data_TiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   6.66
_cell_angle_alpha   107.91
_cell_angle_beta   107.91
_cell_angle_gamma   32.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2
_chemical_formula_sum   'Ti2 Pd4'
_cell_volume   94.34
_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  Ti4  1  0.47  0.0  0.18  1.0
  Ti  Ti5  1  0.51  0.0  0.12  1.0
  Pd  Pd0  1  0.26  0.0  0.31  1.0
  Pd  Pd1  1  0.55  0.0  0.04  1.0
  Pd  Pd2  1  0.43  0.0  0.26  1.0
  Pd  Pd3  1  0.72  0.0  0.99  1.0

data_TiPd2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.96
_cell_length_b   5.27
_cell_length_c   6.66
_cell_angle_alpha   107.91
_cell_angle_beta   90.0
_cell_angle_gamma   106.31
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiPd2
_chemical_formula_sum   'Ti2 Pd4'
_cell_volume   94.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.48  0.53  1.0
  Pd  Pd1  2  0.0  0.27  0.66  1.0
  Pd  Pd2  2  0.0  0.44  0.61  1.0

Ti Ti Pd Pd Pd Pd
TiPd2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one TiPd2 cluster. Ti(1) is bonded in a distorted linear geometry to one Ti(1) and one Pd(2) atom. The Ti(1)-Ti(1) bond length is 0.49 Å. The Ti(1)-Pd(2) bond length is 0.65 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one Pd(2) atom. The Pd(1)-Pd(2) bond length is 1.02 Å. In the second Pd site, Pd(2) is bonded in a distorted single-bond geometry to one Ti(1) and one Pd(1) atom.