data_LiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   6.29
_cell_angle_alpha   104.95
_cell_angle_beta   104.95
_cell_angle_gamma   30.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPd
_chemical_formula_sum   'Li3 Pd3'
_cell_volume   86.43
_cell_formula_units_Z   3
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
  Li  Li0  1  0.55  0.0  0.6  1.0
  Li  Li1  1  0.14  0.0  0.96  1.0
  Li  Li2  1  0.32  0.0  0.22  1.0
  Pd  Pd3  1  0.0  0.0  0.06  1.0
  Pd  Pd4  1  0.53  0.0  0.58  1.0
  Pd  Pd5  1  0.76  0.0  0.76  1.0

data_LiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.28
_cell_length_c   6.29
_cell_angle_alpha   104.95
_cell_angle_beta   90.0
_cell_angle_gamma   105.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPd
_chemical_formula_sum   'Li3 Pd3'
_cell_volume   86.43
_cell_formula_units_Z   3
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
  Li  Li0  1  0.0  0.45  0.4  1.0
  Li  Li1  1  0.0  0.68  0.78  1.0
  Li  Li2  1  0.0  0.86  0.04  1.0
  Pd  Pd3  1  0.0  0.24  0.24  1.0
  Pd  Pd4  1  0.0  0.47  0.42  1.0
  Pd  Pd5  1  0.0  1.0  0.94  1.0

Li Li Li Pd Pd Pd
PdLi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one PdLi cluster. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Pd(2) and one Pd(3) atom. The Li(1)-Pd(2) bond length is 0.09 Å. The Li(1)-Pd(3) bond length is 1.32 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Pd(1) atom. The Li(2)-Pd(1) bond length is 1.05 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Pd(1) and one Pd(2) atom. The Li(3)-Pd(1) bond length is 1.72 Å. The Li(3)-Pd(2) bond length is 2.27 Å. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one Li(2) and one Li(3) atom. In the second Pd site, Pd(2) is bonded in a single-bond geometry to one Li(1) and one Li(3) atom. In the third Pd site, Pd(3) is bonded in a distorted single-bond geometry to one Li(1) atom.