data_Mn2ZnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnPd
_chemical_formula_sum   'Mn2 Zn1 Pd1'
_cell_volume   52.72
_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
  Mn  Mn0  1  0.0  0.88  0.87  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.74  1.0
  Pd  Pd2  1  0.88  0.0  0.87  1.0

data_Mn2ZnPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   4.59
_cell_angle_alpha   114.13
_cell_angle_beta   114.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnPd
_chemical_formula_sum   'Mn2 Zn1 Pd1'
_cell_volume   52.72
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.88  0.0  1.0
  Zn  Zn2  1  0.26  0.0  0.26  1.0
  Pd  Pd3  1  0.13  0.0  0.0  1.0

Mn Mn Zn Pd
Mn Mn Zn Pd 0 1 o + + 0 2 o + o 1 3 - o - 1 2 o o - 2 3 - o o 
Mn2PdZn is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mn2PdZn cluster. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Mn(2), one Pd(1), and one Zn(1) atom. The Mn(1)-Mn(2) bond length is 0.47 Å. The Mn(1)-Pd(1) bond length is 0.66 Å. The Mn(1)-Zn(1) bond length is 1.05 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Mn(1) and one Pd(1) atom. The Mn(2)-Pd(1) bond length is 0.47 Å. Pd(1) is bonded in a distorted single-bond geometry to one Mn(1), one Mn(2), and one Zn(1) atom. The Pd(1)-Zn(1) bond length is 1.05 Å. Zn(1) is bonded in a 2-coordinate geometry to one Mn(1) and one Pd(1) atom.