data_TiNiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiPd2
_chemical_formula_sum   'Ti1 Ni1 Pd2'
_cell_volume   57.97
_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  Ti3  1  0.0  0.0  0.98  1.0
  Ni  Ni0  1  0.6  0.6  0.16  1.0
  Pd  Pd1  1  0.0  0.0  0.54  1.0
  Pd  Pd2  1  0.6  0.6  0.52  1.0

data_TiNiPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNiPd2
_chemical_formula_sum   'Ti2 Ni2 Pd4'
_cell_volume   115.95
_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  0.98  1.0
  Ni  Ni1  2  0.1  0.5  0.16  1.0
  Pd  Pd2  2  0.0  0.0  0.54  1.0
  Pd  Pd3  2  0.1  0.5  0.52  1.0

Ti Ni Pd Pd
Ti Ni Pd Pd 0 1 - - + 0 1 - o + 0 1 o - + 0 2 o o o 1 3 o o o 2 3 - - o 
TiPd2Ni crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 4-coordinate geometry to one Pd(1) and four equivalent Ni(1) atoms. The Ti(1)-Pd(1) bond length is 2.53 Å. There are a spread of Ti(1)-Ni(1) bond distances ranging from 2.09-2.89 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Pd(2) atom. The Pd(1)-Pd(2) bond length is 1.82 Å. In the second Pd site, Pd(2) is bonded in a 1-coordinate geometry to one Pd(1) and one Ni(1) atom. The Pd(2)-Ni(1) bond length is 2.02 Å. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Ti(1) and one Pd(2) atom.