data_Li2CaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   121.74
_cell_angle_beta   121.74
_cell_angle_gamma   87.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaPd
_chemical_formula_sum   'Li2 Ca1 Pd1'
_cell_volume   81.28
_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
  Li  Li1  1  0.0  0.39  0.78  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.56  1.0
  Pd  Pd3  1  0.39  0.0  0.78  1.0

data_Li2CaPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.91
_cell_angle_alpha   119.13
_cell_angle_beta   119.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaPd
_chemical_formula_sum   'Li2 Ca1 Pd1'
_cell_volume   81.28
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.61  0.39  0.61  1.0
  Ca  Ca2  1  0.44  0.0  0.44  1.0
  Pd  Pd3  1  0.22  0.0  0.61  1.0

Li Li Ca Pd
Li Li Ca Pd 0 2 o o o 0 1 o o + 0 1 o + + 1 3 - o - 1 3 o o - 1 2 o o - 1 2 o o o 2 3 o o o 
Li2CaPd is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li2CaPd cluster. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. The Li(1)-Ca(1) bond length is 1.63 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Pd(1) atom. The Li(2)-Pd(1) bond length is 2.60 Å. Ca(1) is bonded in a distorted single-bond geometry to one Li(1) and one Pd(1) atom. The Ca(1)-Pd(1) bond length is 1.63 Å. Pd(1) is bonded in a distorted single-bond geometry to one Li(2) and one Ca(1) atom.