data_Pd17Cl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04
_cell_length_b   9.04
_cell_length_c   9.04
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd17Cl12
_chemical_formula_sum   'Pd17 Cl12'
_cell_volume   568.34
_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
  Pd  Pd12  1  0.42  0.41  0.42  1.0
  Pd  Pd13  1  0.8  0.2  0.8  1.0
  Pd  Pd14  1  0.42  0.02  0.58  1.0
  Pd  Pd15  1  0.58  0.02  0.42  1.0
  Pd  Pd16  1  0.42  0.58  0.02  1.0
  Pd  Pd17  1  0.58  0.42  0.02  1.0
  Pd  Pd18  1  0.8  0.8  0.2  1.0
  Pd  Pd19  1  0.42  0.42  0.41  1.0
  Pd  Pd20  1  0.02  0.58  0.42  1.0
  Pd  Pd21  1  0.02  0.42  0.58  1.0
  Pd  Pd22  1  0.41  0.42  0.42  1.0
  Pd  Pd23  1  0.2  0.8  0.8  1.0
  Pd  Pd24  1  0.45  0.55  0.45  1.0
  Pd  Pd25  1  0.76  0.76  0.76  1.0
  Pd  Pd26  1  0.45  0.45  0.55  1.0
  Pd  Pd27  1  0.55  0.45  0.45  1.0
  Pd  Pd28  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.01  0.59  0.01  1.0
  Cl  Cl1  1  0.21  0.81  0.21  1.0
  Cl  Cl2  1  0.79  0.63  0.21  1.0
  Cl  Cl3  1  0.21  0.63  0.79  1.0
  Cl  Cl4  1  0.79  0.21  0.63  1.0
  Cl  Cl5  1  0.21  0.79  0.63  1.0
  Cl  Cl6  1  0.21  0.21  0.81  1.0
  Cl  Cl7  1  0.01  0.01  0.59  1.0
  Cl  Cl8  1  0.63  0.21  0.79  1.0
  Cl  Cl9  1  0.63  0.79  0.21  1.0
  Cl  Cl10  1  0.59  0.01  0.01  1.0
  Cl  Cl11  1  0.81  0.21  0.21  1.0

data_Pd17Cl12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.76
_cell_length_b   14.76
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pd17Cl12
_chemical_formula_sum   'Pd51 Cl36'
_cell_volume   1705.02
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Pd  Pd0  18  0.01  0.43  0.01  1.0
  Pd  Pd1  9  0.0  0.01  0.42  1.0
  Pd  Pd2  9  0.06  0.03  0.48  1.0
  Pd  Pd3  9  0.2  0.4  0.6  1.0
  Pd  Pd4  3  0.0  0.0  0.0  1.0
  Pd  Pd5  3  0.0  0.0  0.76  1.0
  Cl  Cl6  18  0.0  0.42  0.21  1.0
  Cl  Cl7  9  0.06  0.53  0.54  1.0
  Cl  Cl8  9  0.07  0.53  0.74  1.0

Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
(Pd)8(Pd3Cl4)3 crystallizes in the trigonal R3m space group. The structure consists of three Pd clusters inside a Pd3Cl4 framework. In each Pd cluster, there are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to two equivalent Pd(1) and two equivalent Pd(4) atoms. Both Pd(1)-Pd(1) bond lengths are 0.13 Å. Both Pd(1)-Pd(4) bond lengths are 0.96 Å. In the second Pd site, Pd(6) is bonded in a single-bond geometry to one Pd(5) atom. The Pd(6)-Pd(5) bond length is 2.13 Å. In the third Pd site, Pd(4) is bonded in a 5-coordinate geometry to one Pd(5), two equivalent Pd(1), and two equivalent Pd(4) atoms. The Pd(4)-Pd(5) bond length is 2.66 Å. Both Pd(4)-Pd(4) bond lengths are 1.38 Å. In the fourth Pd site, Pd(5) is bonded in a distorted single-bond geometry to one Pd(6) and three equivalent Pd(4) atoms. In the Pd3Cl4 framework, there are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a water-like geometry to one Cl(1) and two equivalent Cl(3) atoms. The Pd(2)-Cl(1) bond length is 2.93 Å. Both Pd(2)-Cl(3) bond lengths are 1.57 Å. In the second Pd site, Pd(3) is bonded in a 1-coordinate geometry to one Cl(2) and two equivalent Cl(3) atoms. The Pd(3)-Cl(2) bond length is 2.72 Å. There is one shorter (1.82 Å) and one longer (2.60 Å) Pd(3)-Cl(3) bond length. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 150 degrees geometry to one Pd(2) and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 1.90 Å. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent Pd(3) and one Cl(1) atom. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Pd(2) and two equivalent Pd(3) atoms.