data_LiMnFePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   4.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnFePd
_chemical_formula_sum   'Li1 Mn1 Fe1 Pd1'
_cell_volume   51.46
_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  0.0  0.0  1.0
  Mn  Mn2  1  0.43  0.43  0.43  1.0
  Fe  Fe0  1  0.95  0.95  0.95  1.0
  Pd  Pd3  1  0.48  0.48  0.48  1.0

data_LiMnFePd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiMnFePd
_chemical_formula_sum   'Li3 Mn3 Fe3 Pd3'
_cell_volume   154.38
_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
  Mn  Mn1  3  0.0  0.0  0.57  1.0
  Fe  Fe2  3  0.0  0.0  0.05  1.0
  Pd  Pd3  3  0.0  0.0  0.52  1.0

Li Mn Fe Pd
Li Mn Fe Pd 0 2 - - - 1 3 o o o 
LiFe1MnPd is alpha carbon monoxide-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three LiFe1 clusters and three MnPd clusters. In each LiFe1 cluster, Li(1) is bonded in a single-bond geometry to one Fe(1) atom. The Li(1)-Fe(1) bond length is 0.49 Å. Fe(1) is bonded in a single-bond geometry to one Li(1) atom. In each MnPd cluster, Mn(1) is bonded in a single-bond geometry to one Pd(1) atom. The Mn(1)-Pd(1) bond length is 0.49 Å. Pd(1) is bonded in a single-bond geometry to one Mn(1) atom.