data_La4IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4IrPd
_chemical_formula_sum   'La4 Ir1 Pd1'
_cell_volume   162.15
_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  La1  1  0.25  0.25  0.4  1.0
  La  La2  1  0.25  0.4  0.25  1.0
  La  La3  1  0.4  0.25  0.25  1.0
  La  La4  1  0.4  0.4  0.4  1.0
  Ir  Ir0  1  0.16  0.16  0.16  1.0
  Pd  Pd5  1  0.0  0.0  0.0  1.0

data_La4IrPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   14.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4IrPd
_chemical_formula_sum   'La12 Ir3 Pd3'
_cell_volume   486.45
_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  9  0.05  0.1  0.7  1.0
  La  La1  3  0.0  0.0  0.6  1.0
  Pd  Pd2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.84  1.0

La La La La Ir Pd
La La La La Ir Pd 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o o 0 5 o o + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o + o 2 3 o o o 2 4 o o o 2 5 + o o 4 5 o o o 
La4IrPd crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ir(1), and one Pd(1) atom. The La(1)-La(2) bond length is 1.61 Å. Both La(1)-La(1) bond lengths are 0.93 Å. The La(1)-Ir(1) bond length is 2.15 Å. The La(1)-Pd(1) bond length is 3.03 Å. In the second La site, La(2) is bonded in a 6-coordinate geometry to three equivalent La(1) and three equivalent Ir(1) atoms. All La(2)-Ir(1) bond lengths are 3.80 Å. Ir(1) is bonded in a 7-coordinate geometry to three equivalent La(1), three equivalent La(2), and one Pd(1) atom. The Ir(1)-Pd(1) bond length is 2.46 Å. Pd(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent La(1) and one Ir(1) atom.