data_ZrTi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   144.4
_cell_angle_beta   131.17
_cell_angle_gamma   61.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Pd
_chemical_formula_sum   'Zr1 Ti2 Pd1'
_cell_volume   70.92
_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
  Zr  Zr3  1  0.0  0.0  0.75  1.0
  Ti  Ti1  1  0.0  0.0  0.3  1.0
  Ti  Ti2  1  0.67  0.0  0.33  1.0
  Pd  Pd0  1  0.0  0.26  0.39  1.0

data_ZrTi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.52
_cell_length_c   5.47
_cell_angle_alpha   114.42
_cell_angle_beta   107.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Pd
_chemical_formula_sum   'Zr1 Ti2 Pd1'
_cell_volume   70.92
_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
  Zr  Zr0  1  0.25  0.25  0.25  1.0
  Ti  Ti1  1  0.34  0.67  0.34  1.0
  Ti  Ti2  1  0.7  0.7  0.7  1.0
  Pd  Pd3  1  0.61  0.87  0.87  1.0

Zr Ti Ti Pd
ZrTi2Pd crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Ti(2), and two equivalent Pd(1) atoms. The Zr(1)-Ti(1) bond length is 2.47 Å. There is one shorter (1.75 Å) and one longer (2.87 Å) Zr(1)-Ti(2) bond length. There is one shorter (2.51 Å) and one longer (2.71 Å) Zr(1)-Pd(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Zr(1) and one Pd(1) atom. The Ti(1)-Pd(1) bond length is 1.05 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to two equivalent Zr(1) atoms. Pd(1) is bonded in a distorted single-bond geometry to two equivalent Zr(1) and one Ti(1) atom.