data_Zr2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.21
_cell_angle_alpha   108.89
_cell_angle_beta   108.89
_cell_angle_gamma   60.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrPd
_chemical_formula_sum   'Zr2 Ir1 Pd1'
_cell_volume   80.5
_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  Zr2  1  0.58  0.0  0.51  1.0
  Zr  Zr3  1  0.98  0.0  0.24  1.0
  Ir  Ir0  1  0.28  0.0  0.88  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_Zr2IrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.2
_cell_angle_alpha   90.62
_cell_angle_beta   108.72
_cell_angle_gamma   119.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrPd
_chemical_formula_sum   'Zr2 Ir1 Pd1'
_cell_volume   80.5
_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  0.07  0.0  0.49  1.0
  Zr  Zr1  1  0.74  0.0  0.76  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.4  0.0  0.12  1.0

Zr Zr Ir Pd
Zr Zr Ir Pd 0 1 - o o 0 1 o o o 0 2 o o o 0 2 + o o 0 3 + o + 1 3 + o o 2 3 o o + 
Zr2IrPd crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to two equivalent Zr(2), three equivalent Ir(1), and one Pd(1) atom. There is one shorter (2.44 Å) and one longer (2.63 Å) Zr(1)-Zr(2) bond length. There are a spread of Zr(1)-Ir(1) bond distances ranging from 2.91-3.72 Å. The Zr(1)-Pd(1) bond length is 2.96 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to two equivalent Zr(1), one Ir(1), and one Pd(1) atom. The Zr(2)-Ir(1) bond length is 2.98 Å. The Zr(2)-Pd(1) bond length is 1.55 Å. Ir(1) is bonded in a 6-coordinate geometry to one Zr(2), three equivalent Zr(1), and two equivalent Pd(1) atoms. There is one shorter (1.55 Å) and one longer (2.72 Å) Ir(1)-Pd(1) bond length. Pd(1) is bonded in a distorted single-bond geometry to one Zr(1), one Zr(2), and two equivalent Ir(1) atoms.