data_Zn4PdW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4PdW
_chemical_formula_sum   'Zn4 Pd1 W1'
_cell_volume   86.57
_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
  Zn  Zn2  1  0.64  0.64  0.38  1.0
  Zn  Zn3  1  0.64  0.38  0.64  1.0
  Zn  Zn4  1  0.38  0.64  0.64  1.0
  Zn  Zn5  1  0.38  0.38  0.38  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.76  0.76  0.76  1.0

data_Zn4PdW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn4PdW
_chemical_formula_sum   'Zn12 Pd3 W3'
_cell_volume   259.7
_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
  Zn  Zn0  9  0.17  0.09  0.45  1.0
  Zn  Zn1  3  0.0  0.0  0.62  1.0
  Pd  Pd2  3  0.0  0.0  0.0  1.0
  W  W3  3  0.0  0.0  0.24  1.0

Zn Zn Zn Zn Pd W
Zn Zn Zn Zn Pd W 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 1 5 o - o 2 3 o o o 2 4 o + + 2 5 o o o 2 5 - o o 3 4 + o o 3 4 o + o 3 4 o o + 3 5 o o - 3 5 o - o 3 5 - o o 4 5 - - - 4 5 - - o 4 5 o - - 4 5 - o - 
WPdZn4 crystallizes in the trigonal R3m space group. W(1) is bonded in a 13-coordinate geometry to four equivalent Pd(1), three equivalent Zn(2), and six equivalent Zn(1) atoms. There is one shorter (2.97 Å) and three longer (3.06 Å) W(1)-Pd(1) bond lengths. All W(1)-Zn(2) bond lengths are 2.91 Å. There are three shorter (2.56 Å) and three longer (2.67 Å) W(1)-Zn(1) bond lengths. Pd(1) is bonded in a 10-coordinate geometry to four equivalent W(1), three equivalent Zn(1), and three equivalent Zn(2) atoms. All Pd(1)-Zn(1) bond lengths are 2.54 Å. All Pd(1)-Zn(2) bond lengths are 2.93 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to two equivalent W(1), one Pd(1), one Zn(2), and two equivalent Zn(1) atoms. The Zn(1)-Zn(2) bond length is 2.20 Å. Both Zn(1)-Zn(1) bond lengths are 1.27 Å. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent W(1), three equivalent Pd(1), and three equivalent Zn(1) atoms.