data_Hg7Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg7Pd
_chemical_formula_sum   'Hg7 Pd1'
_cell_volume   186.27
_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
  Hg  Hg0  1  0.27  0.27  0.0  1.0
  Hg  Hg1  1  0.27  0.0  0.27  1.0
  Hg  Hg2  1  0.53  0.27  0.27  1.0
  Hg  Hg3  1  0.0  0.27  0.27  1.0
  Hg  Hg4  1  0.27  0.53  0.27  1.0
  Hg  Hg5  1  0.27  0.27  0.53  1.0
  Hg  Hg6  1  0.53  0.53  0.53  1.0
  Pd  Pd7  1  0.0  0.0  0.0  1.0

data_Hg7Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hg7Pd
_chemical_formula_sum   'Hg21 Pd3'
_cell_volume   558.8
_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
  Hg  Hg0  9  0.09  0.18  0.64  1.0
  Hg  Hg1  9  0.18  0.09  0.82  1.0
  Hg  Hg2  3  0.0  0.0  0.47  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Hg Hg Hg Hg Hg Hg Hg Pd
PdHg7 crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 6-coordinate geometry to three equivalent Hg(1) and three equivalent Hg(2) atoms. All Pd(1)-Hg(1) bond lengths are 2.96 Å. All Pd(1)-Hg(2) bond lengths are 2.74 Å. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 7-coordinate geometry to one Pd(1), one Hg(3), two equivalent Hg(1), and three equivalent Hg(2) atoms. The Hg(1)-Hg(3) bond length is 2.74 Å. Both Hg(1)-Hg(1) bond lengths are 1.71 Å. There are two shorter (2.96 Å) and one longer (2.99 Å) Hg(1)-Hg(2) bond length. In the second Hg site, Hg(2) is bonded in a 3-coordinate geometry to one Pd(1), one Hg(3), two equivalent Hg(2), and three equivalent Hg(1) atoms. The Hg(2)-Hg(3) bond length is 2.96 Å. Both Hg(2)-Hg(2) bond lengths are 1.71 Å. In the third Hg site, Hg(3) is bonded in a 6-coordinate geometry to three equivalent Hg(1) and three equivalent Hg(2) atoms.