data_NbZnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnPd2
_chemical_formula_sum   'Nb1 Zn1 Pd2'
_cell_volume   63.2
_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
  Nb  Nb0  1  0.16  0.16  0.16  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.74  0.74  0.74  1.0
  Pd  Pd2  1  0.58  0.58  0.58  1.0

data_NbZnPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbZnPd2
_chemical_formula_sum   'Nb3 Zn3 Pd6'
_cell_volume   189.61
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Nb  Nb0  3  0.0  0.0  0.84  1.0
  Zn  Zn1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.26  1.0
  Pd  Pd3  3  0.0  0.0  0.42  1.0

Nb Zn Pd Pd
Nb Zn Pd Pd 0 1 o o o 2 3 o o o 
NbPd2Zn crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 7-coordinate geometry to three equivalent Pd(1), three equivalent Pd(2), and one Zn(1) atom. All Nb(1)-Pd(1) bond lengths are 2.75 Å. All Nb(1)-Pd(2) bond lengths are 2.75 Å. The Nb(1)-Zn(1) bond length is 1.77 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 8-coordinate geometry to three equivalent Nb(1), one Pd(2), and four equivalent Zn(1) atoms. The Pd(1)-Pd(2) bond length is 1.77 Å. There are three shorter (2.71 Å) and one longer (2.82 Å) Pd(1)-Zn(1) bond length. In the second Pd site, Pd(2) is bonded in a 7-coordinate geometry to three equivalent Nb(1), one Pd(1), and three equivalent Zn(1) atoms. All Pd(2)-Zn(1) bond lengths are 2.75 Å. Zn(1) is bonded in a 1-coordinate geometry to one Nb(1), three equivalent Pd(2), and four equivalent Pd(1) atoms.