data_HgPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   17.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPd2
_chemical_formula_sum   'Hg8 Pd16'
_cell_volume   431.26
_cell_formula_units_Z   8
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  0.0  0.0  0.62  1.0
  Hg  Hg1  1  0.0  0.0  0.82  1.0
  Hg  Hg2  1  0.0  0.0  0.34  1.0
  Hg  Hg3  1  0.0  0.0  0.1  1.0
  Hg  Hg4  1  0.67  0.54  0.71  1.0
  Hg  Hg5  1  0.0  0.08  0.74  1.0
  Hg  Hg6  1  0.0  0.08  0.99  1.0
  Hg  Hg7  1  0.67  0.54  0.46  1.0
  Pd  Pd8  1  0.67  0.54  0.18  1.0
  Pd  Pd9  1  0.0  0.08  0.26  1.0
  Pd  Pd10  1  0.0  0.08  0.9  1.0
  Pd  Pd11  1  0.67  0.54  0.54  1.0
  Pd  Pd12  1  0.66  0.31  0.0  1.0
  Pd  Pd13  1  0.34  0.31  0.0  1.0
  Pd  Pd14  1  0.67  0.0  0.0  1.0
  Pd  Pd15  1  0.66  0.31  0.72  1.0
  Pd  Pd16  1  0.34  0.31  0.72  1.0
  Pd  Pd17  1  0.67  0.0  0.72  1.0
  Pd  Pd18  1  0.31  0.76  0.36  1.0
  Pd  Pd19  1  0.03  0.76  0.36  1.0
  Pd  Pd20  1  0.67  0.11  0.36  1.0
  Pd  Pd21  1  0.36  0.87  0.08  1.0
  Pd  Pd22  1  0.64  0.87  0.08  1.0
  Pd  Pd23  1  0.0  0.51  0.08  1.0

data_HgPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   17.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPd2
_chemical_formula_sum   'Hg8 Pd16'
_cell_volume   431.26
_cell_formula_units_Z   8
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  0.0  0.0  0.1  1.0
  Hg  Hg1  1  0.0  0.0  0.34  1.0
  Hg  Hg2  1  0.0  0.0  0.62  1.0
  Hg  Hg3  1  0.0  0.0  0.82  1.0
  Hg  Hg4  1  0.0  0.08  0.74  1.0
  Hg  Hg5  1  0.0  0.08  0.99  1.0
  Hg  Hg6  1  0.67  0.54  0.46  1.0
  Hg  Hg7  1  0.67  0.54  0.71  1.0
  Pd  Pd8  1  0.0  0.51  0.08  1.0
  Pd  Pd9  1  0.0  0.08  0.26  1.0
  Pd  Pd10  1  0.0  0.08  0.9  1.0
  Pd  Pd11  1  0.03  0.76  0.36  1.0
  Pd  Pd12  1  0.31  0.76  0.36  1.0
  Pd  Pd13  1  0.34  0.31  -0.0  1.0
  Pd  Pd14  1  0.34  0.31  0.72  1.0
  Pd  Pd15  1  0.36  0.87  0.08  1.0
  Pd  Pd16  1  0.64  0.87  0.08  1.0
  Pd  Pd17  1  0.66  0.31  -0.0  1.0
  Pd  Pd18  1  0.66  0.31  0.72  1.0
  Pd  Pd19  1  0.67  0.0  0.0  1.0
  Pd  Pd20  1  0.67  0.0  0.72  1.0
  Pd  Pd21  1  0.67  0.11  0.36  1.0
  Pd  Pd22  1  0.67  0.54  0.18  1.0
  Pd  Pd23  1  0.67  0.54  0.54  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Pd2Hg crystallizes in the triclinic P1 space group. There are sixteen inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to one Pd(15), one Pd(16), one Pd(2), and one Hg(4) atom. The Pd(1)-Pd(15) bond length is 2.54 Å. The Pd(1)-Pd(16) bond length is 2.54 Å. The Pd(1)-Pd(2) bond length is 2.86 Å. The Pd(1)-Hg(4) bond length is 2.60 Å. In the second Pd site, Pd(2) is bonded in a distorted single-bond geometry to one Pd(1) and one Hg(3) atom. The Pd(2)-Hg(3) bond length is 1.48 Å. In the third Pd site, Pd(3) is bonded in a distorted bent 150 degrees geometry to one Hg(2) and one Hg(7) atom. The Pd(3)-Hg(2) bond length is 1.48 Å. The Pd(3)-Hg(7) bond length is 1.42 Å. In the fourth Pd site, Pd(4) is bonded in a 1-coordinate geometry to one Hg(1) and one Hg(8) atom. The Pd(4)-Hg(1) bond length is 2.60 Å. The Pd(4)-Hg(8) bond length is 1.42 Å. In the fifth Pd site, Pd(5) is bonded in a 3-coordinate geometry to one Pd(16), one Pd(6), and one Pd(7) atom. The Pd(5)-Pd(16) bond length is 2.12 Å. The Pd(5)-Pd(6) bond length is 1.76 Å. The Pd(5)-Pd(7) bond length is 1.70 Å. In the sixth Pd site, Pd(6) is bonded in a distorted single-bond geometry to one Pd(5) and one Hg(7) atom. The Pd(6)-Hg(7) bond length is 1.61 Å. In the seventh Pd site, Pd(7) is bonded in a 3-coordinate geometry to one Pd(15), one Pd(5), and one Hg(7) atom. The Pd(7)-Pd(15) bond length is 1.57 Å. The Pd(7)-Hg(7) bond length is 1.60 Å. In the eighth Pd site, Pd(8) is bonded in a distorted single-bond geometry to one Hg(5) atom. The Pd(8)-Hg(5) bond length is 1.23 Å. In the ninth Pd site, Pd(9) is bonded in a distorted linear geometry to one Hg(1), one Hg(5), and one Hg(6) atom. The Pd(9)-Hg(1) bond length is 2.49 Å. The Pd(9)-Hg(5) bond length is 1.61 Å. The Pd(9)-Hg(6) bond length is 1.61 Å. In the tenth Pd site, Pd(10) is bonded in a distorted single-bond geometry to one Hg(1) and one Hg(6) atom. The Pd(10)-Hg(1) bond length is 2.50 Å. The Pd(10)-Hg(6) bond length is 1.60 Å. In the eleventh Pd site, Pd(11) is bonded in a 3-coordinate geometry to one Pd(12), one Pd(13), and one Hg(8) atom. The Pd(11)-Pd(12) bond length is 1.49 Å. The Pd(11)-Pd(13) bond length is 1.91 Å. The Pd(11)-Hg(8) bond length is 3.17 Å. In the twelfth Pd site, Pd(12) is bonded in a 1-coordinate geometry to one Pd(11), one Hg(3), and one Hg(8) atom. The Pd(12)-Hg(3) bond length is 1.43 Å. The Pd(12)-Hg(8) bond length is 2.37 Å. In the thirteenth Pd site, Pd(13) is bonded in a 3-coordinate geometry to one Pd(11), one Hg(3), and one Hg(8) atom. The Pd(13)-Hg(3) bond length is 2.15 Å. The Pd(13)-Hg(8) bond length is 2.84 Å. In the fourteenth Pd site, Pd(14) is bonded in a 3-coordinate geometry to one Pd(15), one Pd(16), and one Hg(4) atom. The Pd(14)-Pd(15) bond length is 1.49 Å. The Pd(14)-Pd(16) bond length is 1.91 Å. The Pd(14)-Hg(4) bond length is 2.37 Å. In the fifteenth Pd site, Pd(15) is bonded in a 3-coordinate geometry to one Pd(1), one Pd(14), one Pd(7), and one Hg(4) atom. The Pd(15)-Hg(4) bond length is 1.72 Å. In the sixteenth Pd site, Pd(16) is bonded in a 5-coordinate geometry to one Pd(1), one Pd(14), one Pd(5), and two equivalent Hg(4) atoms. There is one shorter (2.62 Å) and one longer (2.77 Å) Pd(16)-Hg(4) bond length. There are eight inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 5-coordinate geometry to one Pd(10), one Pd(4), one Pd(9), one Hg(5), and one Hg(6) atom. The Hg(1)-Hg(5) bond length is 2.67 Å. The Hg(1)-Hg(6) bond length is 2.07 Å. In the second Hg site, Hg(2) is bonded in a distorted bent 150 degrees geometry to one Pd(3) and one Hg(6) atom. The Hg(2)-Hg(6) bond length is 1.61 Å. In the third Hg site, Hg(3) is bonded in a 3-coordinate geometry to one Pd(12), one Pd(13), and one Pd(2) atom. In the fourth Hg site, Hg(4) is bonded in a distorted single-bond geometry to one Pd(1), one Pd(14), one Pd(15), and two equivalent Pd(16) atoms. In the fifth Hg site, Hg(5) is bonded in a 2-coordinate geometry to one Pd(8), one Pd(9), and one Hg(1) atom. In the sixth Hg site, Hg(6) is bonded in a 2-coordinate geometry to one Pd(10), one Pd(9), one Hg(1), and one Hg(2) atom. In the seventh Hg site, Hg(7) is bonded in a 3-coordinate geometry to one Pd(3), one Pd(6), and one Pd(7) atom. In the eighth Hg site, Hg(8) is bonded in a 4-coordinate geometry to one Pd(11), one Pd(12), one Pd(13), and one Pd(4) atom.