data_LiIr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   2.67
_cell_angle_alpha   103.52
_cell_angle_beta   103.52
_cell_angle_gamma   121.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Pd
_chemical_formula_sum   'Li1 Ir2 Pd1'
_cell_volume   58.05
_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  Li2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.68  0.65  0.17  1.0
  Ir  Ir1  1  0.68  0.35  0.17  1.0
  Pd  Pd3  1  0.64  0.0  0.0  1.0

data_LiIr2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.64
_cell_length_c   5.38
_cell_angle_alpha   115.01
_cell_angle_beta   103.52
_cell_angle_gamma   91.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Pd
_chemical_formula_sum   'Li1 Ir2 Pd1'
_cell_volume   58.05
_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
  Pd  Pd1  1  0.0  0.0  0.64  1.0
  Ir  Ir2  1  0.52  0.35  0.03  1.0
  Ir  Ir3  1  0.83  0.65  0.34  1.0

Li Ir Ir Pd
Li Ir Ir Pd 0 1 - - - 0 1 - - o 0 3 - o o 1 3 o + o 1 2 o o o 2 3 o o o 
LiIr2Pd crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ir(2), two equivalent Ir(1), and one Pd(1) atom. The Li(1)-Ir(2) bond length is 2.97 Å. There is one shorter (2.02 Å) and one longer (2.07 Å) Li(1)-Ir(1) bond length. The Li(1)-Pd(1) bond length is 1.95 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to two equivalent Li(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 1.67 Å. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to one Li(1), one Ir(1), and one Pd(1) atom. The Ir(2)-Pd(1) bond length is 1.67 Å. Pd(1) is bonded in a distorted single-bond geometry to one Li(1) and one Ir(2) atom.