data_LaHfPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfPd3
_chemical_formula_sum   'La1 Hf1 Pd3'
_cell_volume   129.72
_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
  La  La4  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.53  0.53  0.53  1.0
  Pd  Pd1  1  0.0  0.53  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.53  1.0
  Pd  Pd3  1  0.53  0.0  0.0  1.0

data_LaHfPd3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHfPd3
_chemical_formula_sum   'La3 Hf3 Pd9'
_cell_volume   389.17
_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
  La  La0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.53  1.0
  Pd  Pd2  9  0.02  0.51  0.51  1.0

La Hf Pd Pd Pd
LaHfPd3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded to six equivalent Pd(1) atoms to form LaPd6 octahedra that share corners with six equivalent La(1)Pd6 octahedra and faces with eight equivalent Hf(1)Pd12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.37 Å) and three longer (2.69 Å) La(1)-Pd(1) bond lengths. Hf(1) is bonded to twelve equivalent Pd(1) atoms to form HfPd12 cuboctahedra that share corners with twelve equivalent Hf(1)Pd12 cuboctahedra, faces with six equivalent Hf(1)Pd12 cuboctahedra, and faces with eight equivalent La(1)Pd6 octahedra. There are a spread of Hf(1)-Pd(1) bond distances ranging from 3.36-3.80 Å. Pd(1) is bonded in a distorted linear geometry to two equivalent La(1) and four equivalent Hf(1) atoms.