data_LiSnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSnPd2
_chemical_formula_sum   'Li1 Sn1 Pd2'
_cell_volume   63.63
_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
  Sn  Sn3  1  0.17  0.17  0.17  1.0
  Pd  Pd1  1  0.75  0.75  0.75  1.0
  Pd  Pd2  1  0.58  0.58  0.58  1.0

data_LiSnPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiSnPd2
_chemical_formula_sum   'Li3 Sn3 Pd6'
_cell_volume   190.9
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.83  1.0
  Pd  Pd2  3  0.0  0.0  0.25  1.0
  Pd  Pd3  3  0.0  0.0  0.42  1.0

Li Sn Pd Pd
Li Sn Pd Pd 0 1 o o o 2 3 o o o 
LiPd2Sn crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to three equivalent Pd(2), four equivalent Pd(1), and one Sn(1) atom. All Li(1)-Pd(2) bond lengths are 2.74 Å. There is one shorter (2.71 Å) and three longer (2.76 Å) Li(1)-Pd(1) bond lengths. The Li(1)-Sn(1) bond length is 1.85 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 8-coordinate geometry to four equivalent Li(1), one Pd(2), and three equivalent Sn(1) atoms. The Pd(1)-Pd(2) bond length is 1.85 Å. All Pd(1)-Sn(1) bond lengths are 2.74 Å. In the second Pd site, Pd(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), one Pd(1), and three equivalent Sn(1) atoms. All Pd(2)-Sn(1) bond lengths are 2.74 Å. Sn(1) is bonded in a single-bond geometry to one Li(1), three equivalent Pd(1), and three equivalent Pd(2) atoms.