data_Li4TiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TiPd
_chemical_formula_sum   'Li4 Ti1 Pd1'
_cell_volume   85.09
_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  0.35  0.35  0.63  1.0
  Li  Li1  1  0.35  0.63  0.35  1.0
  Li  Li2  1  0.63  0.35  0.35  1.0
  Li  Li3  1  0.63  0.63  0.63  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Pd  Pd4  1  0.24  0.24  0.24  1.0

data_Li4TiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4TiPd
_chemical_formula_sum   'Li12 Ti3 Pd3'
_cell_volume   255.26
_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  9  0.09  0.19  0.56  1.0
  Li  Li1  3  0.0  0.0  0.37  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.76  1.0

Li Li Li Li Ti Pd
Li4TiPd crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ti(1), and two equivalent Pd(1) atoms. The Li(1)-Li(2) bond length is 2.38 Å. Both Li(1)-Li(1) bond lengths are 1.38 Å. The Li(1)-Ti(1) bond length is 2.46 Å. There is one shorter (2.55 Å) and one longer (2.64 Å) Li(1)-Pd(1) bond length. In the second Li site, Li(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Ti(1), and three equivalent Pd(1) atoms. All Li(2)-Ti(1) bond lengths are 2.88 Å. All Li(2)-Pd(1) bond lengths are 2.94 Å. Ti(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and four equivalent Pd(1) atoms. There is one shorter (2.86 Å) and three longer (3.08 Å) Ti(1)-Pd(1) bond lengths. Pd(1) is bonded in a 13-coordinate geometry to three equivalent Li(2), six equivalent Li(1), and four equivalent Ti(1) atoms.