data_Ge4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge4Pd
_chemical_formula_sum   'Ge16 Pd4'
_cell_volume   389.46
_cell_formula_units_Z   4
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
  Ge  Ge0  1  0.02  0.02  0.02  1.0
  Ge  Ge1  1  0.42  0.58  0.58  1.0
  Ge  Ge2  1  0.58  0.42  0.58  1.0
  Ge  Ge3  1  0.58  0.58  0.42  1.0
  Ge  Ge4  1  0.0  0.0  0.26  1.0
  Ge  Ge5  1  0.0  0.0  0.94  1.0
  Ge  Ge6  1  0.0  0.26  0.0  1.0
  Ge  Ge7  1  0.0  0.94  0.0  1.0
  Ge  Ge8  1  0.26  0.0  0.0  1.0
  Ge  Ge9  1  0.94  0.0  0.0  1.0
  Ge  Ge10  1  0.6  0.0  0.3  1.0
  Ge  Ge11  1  0.0  0.6  0.3  1.0
  Ge  Ge12  1  0.0  0.3  0.6  1.0
  Ge  Ge13  1  0.6  0.3  0.0  1.0
  Ge  Ge14  1  0.3  0.6  0.0  1.0
  Ge  Ge15  1  0.3  0.0  0.6  1.0
  Pd  Pd16  1  0.58  0.58  0.58  1.0
  Pd  Pd17  1  0.97  0.03  0.03  1.0
  Pd  Pd18  1  0.03  0.97  0.03  1.0
  Pd  Pd19  1  0.03  0.03  0.97  1.0

data_Ge4Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.01
_cell_length_b   13.01
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ge4Pd
_chemical_formula_sum   'Ge48 Pd12'
_cell_volume   1168.39
_cell_formula_units_Z   12
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
  Ge  Ge0  18  0.0  0.3  0.3  1.0
  Ge  Ge1  9  0.02  0.04  0.98  1.0
  Ge  Ge2  9  0.05  0.11  0.53  1.0
  Ge  Ge3  9  0.18  0.09  0.09  1.0
  Ge  Ge4  3  0.0  0.0  0.02  1.0
  Pd  Pd5  9  0.02  0.03  0.01  1.0
  Pd  Pd6  3  0.0  0.0  0.58  1.0

Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Pd Pd Pd Pd
PdGe4 crystallizes in the trigonal R3m space group. The structure consists of three PdGe3 clusters inside a Pd3Ge13 framework. In each PdGe3 cluster, Pd(1) is bonded in a trigonal non-coplanar geometry to three equivalent Ge(2) atoms. All Pd(1)-Ge(2) bond lengths are 1.27 Å. Ge(2) is bonded in a single-bond geometry to one Pd(1) atom. In the Pd3Ge13 framework, Pd(2) is bonded in a bent 120 degrees geometry to one Ge(1), one Ge(4), and two equivalent Ge(3) atoms. The Pd(2)-Ge(1) bond length is 0.39 Å. The Pd(2)-Ge(4) bond length is 0.25 Å. Both Pd(2)-Ge(3) bond lengths are 1.93 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a trigonal non-coplanar geometry to three equivalent Pd(2) atoms. In the second Ge site, Ge(3) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Ge(4), and two equivalent Ge(5) atoms. Both Ge(3)-Ge(4) bond lengths are 2.00 Å. Both Ge(3)-Ge(5) bond lengths are 2.94 Å. In the third Ge site, Ge(4) is bonded in a single-bond geometry to one Pd(2) and two equivalent Ge(3) atoms. In the fourth Ge site, Ge(5) is bonded in a 3-coordinate geometry to one Ge(3) and two equivalent Ge(5) atoms. Both Ge(5)-Ge(5) bond lengths are 2.76 Å.