data_Ti4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   149.39
_cell_angle_beta   149.39
_cell_angle_gamma   43.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Pd
_chemical_formula_sum   'Ti4 Pd1'
_cell_volume   87.83
_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  0.84  0.0  0.24  1.0
  Ti  Ti2  1  0.0  0.0  0.3  1.0
  Ti  Ti3  1  0.0  0.0  0.65  1.0
  Ti  Ti4  1  0.0  0.84  0.24  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_Ti4Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   111.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti4Pd
_chemical_formula_sum   'Ti8 Pd2'
_cell_volume   175.66
_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  4  0.42  0.42  0.61  1.0
  Ti  Ti1  2  0.0  0.0  0.35  1.0
  Ti  Ti2  2  0.0  0.0  0.7  1.0
  Pd  Pd3  2  0.0  0.0  0.0  1.0

Ti Ti Ti Ti Pd
Ti4Pd crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ti4Pd clusters. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Ti(2) atom. The Ti(1)-Ti(1) bond length is 0.82 Å. The Ti(1)-Ti(2) bond length is 0.77 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Pd(1) atom. The Ti(2)-Pd(1) bond length is 2.08 Å. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to one Pd(1) atom. The Ti(3)-Pd(1) bond length is 2.46 Å. Pd(1) is bonded in a linear geometry to one Ti(2) and one Ti(3) atom.