data_Ti3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   149.06
_cell_angle_beta   64.21
_cell_angle_gamma   125.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Pd
_chemical_formula_sum   'Ti3 Pd1'
_cell_volume   66.42
_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
  Ti  Ti1  1  0.0  0.08  0.74  1.0
  Ti  Ti2  1  0.0  0.0  0.7  1.0
  Ti  Ti3  1  0.0  0.11  0.74  1.0
  Pd  Pd0  1  0.0  0.6  0.47  1.0

data_Ti3Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.99
_cell_length_c   5.43
_cell_angle_alpha   117.36
_cell_angle_beta   105.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Pd
_chemical_formula_sum   'Ti3 Pd1'
_cell_volume   66.42
_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
  Ti  Ti0  1  -0.0  0.3  0.3  1.0
  Ti  Ti1  1  0.08  0.34  0.34  1.0
  Ti  Ti2  1  0.11  0.37  0.37  1.0
  Pd  Pd3  1  0.6  0.13  0.13  1.0

Ti Ti Ti Pd
Ti Ti Ti Pd 0 2 o o o 0 1 o o o 0 3 o - o 1 3 o - o 
Ti3Pd crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti3Pd cluster. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(3) atom. The Ti(1)-Ti(2) bond length is 0.28 Å. The Ti(1)-Ti(3) bond length is 0.14 Å. In the second Ti site, Ti(2) is bonded in a linear geometry to one Ti(1) and one Pd(1) atom. The Ti(2)-Pd(1) bond length is 1.29 Å. In the third Ti site, Ti(3) is bonded in a single-bond geometry to one Ti(1) atom. Pd(1) is bonded in a single-bond geometry to one Ti(2) atom.