data_La4CoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4CoPd
_chemical_formula_sum   'La4 Co1 Pd1'
_cell_volume   166.97
_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  0.47  0.47  0.27  1.0
  La  La2  1  0.47  0.27  0.47  1.0
  La  La3  1  0.27  0.47  0.47  1.0
  La  La4  1  0.27  0.27  0.27  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.56  0.56  0.56  1.0

data_La4CoPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   15.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4CoPd
_chemical_formula_sum   'La12 Co3 Pd3'
_cell_volume   500.9
_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  0.13  0.06  0.6  1.0
  La  La1  3  0.0  0.0  0.73  1.0
  Co  Co2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.44  1.0

La La La La Co Pd
La La La La Co Pd 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + o o 0 4 o + o 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + o o 1 4 o o + 1 5 o o o 2 3 o o o 2 4 o + o 2 4 o o + 2 5 o o o 3 4 + o o 3 4 o + o 3 4 o o + 3 4 o o o 4 5 - - o 4 5 - o - 4 5 o - - 
La4CoPd crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one La(2), two equivalent La(1), two equivalent Co(1), and two equivalent Pd(1) atoms. The La(1)-La(2) bond length is 2.05 Å. Both La(1)-La(1) bond lengths are 1.18 Å. Both La(1)-Co(1) bond lengths are 3.44 Å. There is one shorter (2.42 Å) and one longer (3.97 Å) La(1)-Pd(1) bond length. In the second La site, La(2) is bonded in a 10-coordinate geometry to three equivalent La(1), four equivalent Co(1), and three equivalent Pd(1) atoms. There are three shorter (3.68 Å) and one longer (4.16 Å) La(2)-Co(1) bond length. All La(2)-Pd(1) bond lengths are 3.66 Å. Co(1) is bonded in a 10-coordinate geometry to four equivalent La(2) and six equivalent La(1) atoms. Pd(1) is bonded in a 9-coordinate geometry to three equivalent La(2) and six equivalent La(1) atoms.