data_ZrPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   131.86
_cell_angle_beta   131.86
_cell_angle_gamma   70.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd3
_chemical_formula_sum   'Zr1 Pd3'
_cell_volume   66.38
_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  0.0  1.0
  Pd  Pd0  1  0.0  0.02  0.03  1.0
  Pd  Pd1  1  0.02  0.0  0.03  1.0
  Pd  Pd2  1  0.0  0.0  0.05  1.0

data_ZrPd3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   125.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrPd3
_chemical_formula_sum   'Zr2 Pd6'
_cell_volume   132.77
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  4  0.49  0.49  0.0  1.0
  Pd  Pd2  2  0.0  0.0  0.05  1.0

Zr Pd Pd Pd
Zr Pd Pd Pd 0 1 o o o 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 
Pd3Zr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two palladium--zirconium (3/1) molecules. Zr(1) is bonded in an L-shaped geometry to two equivalent Pd(1) atoms. Both Zr(1)-Pd(1) bond lengths are 0.10 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one Zr(1) and one Pd(2) atom. The Pd(1)-Pd(2) bond length is 0.23 Å. In the second Pd site, Pd(2) is bonded in a 2-coordinate geometry to two equivalent Pd(1) atoms.