data_LiZrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   3.15
_cell_angle_alpha   91.07
_cell_angle_beta   91.07
_cell_angle_gamma   99.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrPd2
_chemical_formula_sum   'Li1 Zr1 Pd2'
_cell_volume   66.82
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.46  0.23  0.57  1.0
  Pd  Pd2  1  0.46  0.77  0.57  1.0

data_LiZrPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   99.28
_cell_angle_beta   91.07
_cell_angle_gamma   91.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrPd2
_chemical_formula_sum   'Li1 Zr1 Pd2'
_cell_volume   66.82
_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
  Zr  Zr1  1  -0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.57  0.46  0.23  1.0
  Pd  Pd3  1  0.57  0.46  0.77  1.0

Li Zr Pd Pd 0 1 o o o 0 2 o o o 0 2 o o - 0 3 o - - 0 3 - - - 1 2 o o o 1 2 o o - 1 3 o - - 1 3 - - - 2 3 o o o 2 3 o - o 
LiZrPd2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a single-bond geometry to one Zr(1), one Pd(1), and two equivalent Pd(2) atoms. The Li(1)-Zr(1) bond length is 0.02 Å. The Li(1)-Pd(1) bond length is 3.18 Å. There is one shorter (2.87 Å) and one longer (3.18 Å) Li(1)-Pd(2) bond length. Zr(1) is bonded in a single-bond geometry to one Li(1), two equivalent Pd(1), and two equivalent Pd(2) atoms. There is one shorter (2.61 Å) and one longer (2.81 Å) Zr(1)-Pd(1) bond length. There is one shorter (2.86 Å) and one longer (3.08 Å) Zr(1)-Pd(2) bond length. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Zr(1), and two equivalent Pd(2) atoms. There is one shorter (2.16 Å) and one longer (2.48 Å) Pd(1)-Pd(2) bond length. In the second Pd site, Pd(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Zr(1), and two equivalent Pd(1) atoms.