data_Zn2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Pd
_chemical_formula_sum   'Zn4 Pd2'
_cell_volume   88.35
_cell_formula_units_Z   2
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
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.64  1.0
  Zn  Zn4  1  0.0  0.54  0.32  1.0
  Zn  Zn5  1  0.2  0.27  0.97  1.0
  Pd  Pd0  1  0.0  0.54  0.97  1.0
  Pd  Pd1  1  0.2  0.27  0.32  1.0

data_Zn2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Pd
_chemical_formula_sum   'Zn4 Pd2'
_cell_volume   88.35
_cell_formula_units_Z   2
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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.0  0.64  1.0
  Zn  Zn2  1  0.0  0.54  0.32  1.0
  Zn  Zn3  1  0.2  0.27  0.97  1.0
  Pd  Pd4  1  0.0  0.54  0.97  1.0
  Pd  Pd5  1  0.2  0.27  0.32  1.0

Zn Zn Zn Zn Pd Pd
PdZn2 crystallizes in the triclinic P1 space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted T-shaped geometry to one Zn(1), one Zn(3), and one Zn(4) atom. The Pd(1)-Zn(1) bond length is 2.05 Å. The Pd(1)-Zn(3) bond length is 1.88 Å. The Pd(1)-Zn(4) bond length is 1.77 Å. In the second Pd site, Pd(2) is bonded in a 6-coordinate geometry to one Zn(1), one Zn(2), one Zn(4), and three equivalent Zn(3) atoms. The Pd(2)-Zn(1) bond length is 2.00 Å. The Pd(2)-Zn(2) bond length is 2.00 Å. The Pd(2)-Zn(4) bond length is 1.88 Å. There are a spread of Pd(2)-Zn(3) bond distances ranging from 1.77-3.11 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one Pd(1), one Pd(2), one Zn(2), and one Zn(4) atom. The Zn(1)-Zn(2) bond length is 1.88 Å. The Zn(1)-Zn(4) bond length is 1.07 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one Pd(2) and one Zn(1) atom. In the third Zn site, Zn(3) is bonded in a distorted L-shaped geometry to one Pd(1) and three equivalent Pd(2) atoms. In the fourth Zn site, Zn(4) is bonded in a 3-coordinate geometry to one Pd(1), one Pd(2), and one Zn(1) atom.