data_ZrCu2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86
_cell_length_b   8.86
_cell_length_c   8.86
_cell_angle_alpha   18.87
_cell_angle_beta   18.87
_cell_angle_gamma   18.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Pd
_chemical_formula_sum   'Zr1 Cu2 Pd1'
_cell_volume   63.47
_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  0.53  1.0
  Cu  Cu0  1  0.0  0.0  0.89  1.0
  Cu  Cu1  1  0.0  0.0  0.6  1.0
  Pd  Pd2  1  0.0  0.0  0.2  1.0

data_ZrCu2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   2.9
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   100.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCu2Pd
_chemical_formula_sum   'Zr2 Cu4 Pd2'
_cell_volume   126.94
_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  0.47  1.0
  Cu  Cu1  2  -0.0  0.0  0.4  1.0
  Cu  Cu2  2  -0.0  0.0  0.11  1.0
  Pd  Pd3  2  -0.0  0.0  0.8  1.0

Zr Cu Cu Pd
Zr Cu Cu Pd 0 2 o o o 0 1 o o o 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o + 3 3 o + - 3 3 + - o 3 3 + o - 
ZrPdCu2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a single-bond geometry to one Pd(1) and one Cu(2) atom. The Zr(1)-Pd(1) bond length is 2.91 Å. The Zr(1)-Cu(2) bond length is 0.63 Å. Pd(1) is bonded in a distorted linear geometry to one Zr(1) and one Cu(1) atom. The Pd(1)-Cu(1) bond length is 2.74 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Pd(1), one Cu(2), and six equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing CuCu7Pd hexagonal bipyramids. The Cu(1)-Cu(2) bond length is 2.58 Å. All Cu(1)-Cu(1) bond lengths are 2.90 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Zr(1) and one Cu(1) atom.