data_Li4CaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CaPd
_chemical_formula_sum   'Li4 Ca1 Pd1'
_cell_volume   112.85
_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  0.77  0.77  0.9  1.0
  Li  Li2  1  0.77  0.9  0.77  1.0
  Li  Li3  1  0.9  0.77  0.77  1.0
  Li  Li4  1  0.9  0.9  0.9  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.75  0.75  0.75  1.0

data_Li4CaPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   13.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4CaPd
_chemical_formula_sum   'Li12 Ca3 Pd3'
_cell_volume   338.55
_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  0.04  0.96  0.19  1.0
  Li  Li1  3  0.0  0.0  0.1  1.0
  Ca  Ca2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.25  1.0

Li Li Li Li Ca Pd
Li4CaPd crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one Pd(1) atom. The Li(1)-Li(2) bond length is 1.16 Å. Both Li(1)-Li(1) bond lengths are 0.67 Å. The Li(1)-Pd(1) bond length is 0.91 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one Ca(1) atom. The Li(2)-Ca(1) bond length is 1.36 Å. Ca(1) is bonded to one Li(2) and three equivalent Pd(1) atoms to form distorted corner-sharing CaLiPd3 tetrahedra. All Ca(1)-Pd(1) bond lengths are 3.34 Å. Pd(1) is bonded in a 3-coordinate geometry to three equivalent Li(1) and three equivalent Ca(1) atoms.