data_LiPdPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPdPt4
_chemical_formula_sum   'Li1 Pd1 Pt4'
_cell_volume   102.11
_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  0.85  0.85  0.85  1.0
  Pt  Pt2  1  0.78  0.78  0.64  1.0
  Pt  Pt3  1  0.78  0.64  0.78  1.0
  Pt  Pt4  1  0.64  0.78  0.78  1.0
  Pt  Pt5  1  0.64  0.64  0.64  1.0

data_LiPdPt4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiPdPt4
_chemical_formula_sum   'Li3 Pd3 Pt12'
_cell_volume   306.33
_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
  Pd  Pd1  3  0.0  0.0  0.15  1.0
  Pt  Pt2  9  0.1  0.05  0.27  1.0
  Pt  Pt3  3  0.0  0.0  0.36  1.0

Li Pd Pt Pt Pt Pt
Li Pd Pt Pt Pt Pt 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LiPt4Pd crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to three equivalent Pt(1), three equivalent Pt(2), and one Pd(1) atom. All Li(1)-Pt(1) bond lengths are 2.73 Å. All Li(1)-Pt(2) bond lengths are 3.05 Å. The Li(1)-Pd(1) bond length is 1.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Pt(1), and three equivalent Pd(1) atoms. All Pt(2)-Pt(1) bond lengths are 1.32 Å. All Pt(2)-Pd(1) bond lengths are 3.37 Å. In the second Pt site, Pt(1) is bonded in a 5-coordinate geometry to one Li(1), one Pt(2), two equivalent Pt(1), and one Pd(1) atom. Both Pt(1)-Pt(1) bond lengths are 0.76 Å. The Pt(1)-Pd(1) bond length is 1.61 Å. Pd(1) is bonded in a single-bond geometry to one Li(1), three equivalent Pt(1), and three equivalent Pt(2) atoms.