data_Ti3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Pd
_chemical_formula_sum   'Ti3 Pd1'
_cell_volume   65.08
_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  0.0  0.0  1.0
  Ti  Ti2  1  0.56  0.56  0.0  1.0
  Ti  Ti3  1  0.56  0.56  0.71  1.0
  Pd  Pd0  1  0.0  0.0  0.36  1.0

data_Ti3Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3Pd
_chemical_formula_sum   'Ti6 Pd2'
_cell_volume   130.16
_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  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Ti  Ti1  2  0.06  0.5  0.0  1.0
  Ti  Ti2  2  0.06  0.5  0.71  1.0
  Pd  Pd3  2  0.0  0.0  0.36  1.0

Ti Ti Ti Pd
Ti3Pd crystallizes in the monoclinic Cm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to four equivalent Ti(2) and one Pd(1) atom. There are a spread of Ti(1)-Ti(2) bond distances ranging from 1.95-2.45 Å. The Ti(1)-Pd(1) bond length is 2.39 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to one Ti(3), four equivalent Ti(1), and four equivalent Pd(1) atoms. The Ti(2)-Ti(3) bond length is 1.94 Å. There are a spread of Ti(2)-Pd(1) bond distances ranging from 3.08-3.42 Å. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one Ti(2) and four equivalent Pd(1) atoms. There are a spread of Ti(3)-Pd(1) bond distances ranging from 3.08-3.42 Å. Pd(1) is bonded in a distorted single-bond geometry to one Ti(1), four equivalent Ti(2), and four equivalent Ti(3) atoms.