data_La24Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.88
_cell_length_b   10.88
_cell_length_c   10.88
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La24Al5
_chemical_formula_sum   'La24 Al5'
_cell_volume   990.51
_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  La5  1  0.1  0.9  0.44  1.0
  La  La6  1  0.9  0.1  0.44  1.0
  La  La7  1  0.1  0.1  0.12  1.0
  La  La8  1  0.18  0.18  0.84  1.0
  La  La9  1  0.1  0.12  0.1  1.0
  La  La10  1  0.18  0.84  0.18  1.0
  La  La11  1  0.9  0.44  0.1  1.0
  La  La12  1  0.1  0.44  0.9  1.0
  La  La13  1  0.44  0.9  0.1  1.0
  La  La14  1  0.44  0.1  0.9  1.0
  La  La15  1  0.84  0.18  0.18  1.0
  La  La16  1  0.12  0.1  0.1  1.0
  La  La17  1  0.22  0.78  0.43  1.0
  La  La18  1  0.78  0.22  0.43  1.0
  La  La19  1  0.5  0.5  0.85  1.0
  La  La20  1  0.78  0.78  0.13  1.0
  La  La21  1  0.5  0.85  0.5  1.0
  La  La22  1  0.78  0.13  0.78  1.0
  La  La23  1  0.78  0.43  0.22  1.0
  La  La24  1  0.22  0.43  0.78  1.0
  La  La25  1  0.43  0.78  0.22  1.0
  La  La26  1  0.43  0.22  0.78  1.0
  La  La27  1  0.13  0.78  0.78  1.0
  La  La28  1  0.85  0.5  0.5  1.0
  Al  Al0  1  0.59  0.41  0.59  1.0
  Al  Al1  1  0.41  0.59  0.59  1.0
  Al  Al2  1  0.59  0.59  0.41  1.0
  Al  Al3  1  0.69  0.69  0.69  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0

data_La24Al5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   17.76
_cell_length_b   17.76
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La24Al5
_chemical_formula_sum   'La72 Al15'
_cell_volume   2971.52
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.07  0.36  0.14  1.0
  La  La1  18  0.09  0.37  0.81  1.0
  La  La2  9  0.02  0.01  0.1  1.0
  La  La3  9  0.11  0.55  0.74  1.0
  La  La4  9  0.22  0.43  0.28  1.0
  La  La5  9  0.22  0.44  0.56  1.0
  Al  Al6  9  0.06  0.12  0.53  1.0
  Al  Al7  3  0.0  0.0  0.0  1.0
  Al  Al8  3  0.0  0.0  0.69  1.0

La La La La La La La La La La La La La La La La La La La La La La La La Al Al Al Al Al
La24Al5 crystallizes in the trigonal R3m space group. There are six inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one La(4), one La(6), and two equivalent La(3) atoms. The La(1)-La(4) bond length is 2.14 Å. The La(1)-La(6) bond length is 3.35 Å. There is one shorter (3.16 Å) and one longer (3.97 Å) La(1)-La(3) bond length. In the second La site, La(2) is bonded in a 3-coordinate geometry to two equivalent La(2), two equivalent La(3), and one Al(3) atom. Both La(2)-La(2) bond lengths are 0.43 Å. Both La(2)-La(3) bond lengths are 3.41 Å. The La(2)-Al(3) bond length is 1.16 Å. In the third La site, La(3) is bonded in a 11-coordinate geometry to two equivalent La(2), two equivalent La(4), two equivalent La(6), four equivalent La(1), and one Al(3) atom. Both La(3)-La(4) bond lengths are 2.92 Å. Both La(3)-La(6) bond lengths are 3.98 Å. The La(3)-Al(3) bond length is 3.59 Å. In the fourth La site, La(4) is bonded in a 4-coordinate geometry to one La(1), one La(3), one La(5), and one Al(1) atom. The La(4)-La(5) bond length is 2.66 Å. The La(4)-Al(1) bond length is 3.80 Å. In the fifth La site, La(5) is bonded in a 6-coordinate geometry to one La(6), two equivalent La(4), one Al(2), and two equivalent Al(1) atoms. The La(5)-La(6) bond length is 3.10 Å. The La(5)-Al(2) bond length is 3.68 Å. Both La(5)-Al(1) bond lengths are 3.24 Å. In the sixth La site, La(6) is bonded in a 4-coordinate geometry to one La(5), two equivalent La(1), two equivalent La(3), and one Al(3) atom. The La(6)-Al(3) bond length is 3.69 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to two equivalent La(4), two equivalent La(5), and one Al(2) atom. The Al(1)-Al(2) bond length is 2.55 Å. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent La(5) and three equivalent Al(1) atoms. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to three equivalent La(2), three equivalent La(3), and three equivalent La(6) atoms.