data_La4ScAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4ScAl
_chemical_formula_sum   'La4 Sc1 Al1'
_cell_volume   194.8
_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  0.75  0.75  0.45  1.0
  La  La2  1  0.75  0.45  0.75  1.0
  La  La3  1  0.45  0.75  0.75  1.0
  La  La4  1  0.45  0.45  0.45  1.0
  Sc  Sc5  1  0.9  0.9  0.9  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_La4ScAl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   15.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4ScAl
_chemical_formula_sum   'La12 Sc3 Al3'
_cell_volume   584.4
_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  0.2  0.1  0.35  1.0
  La  La1  3  0.0  0.0  0.55  1.0
  Sc  Sc2  3  0.0  0.0  0.1  1.0
  Al  Al3  3  0.0  0.0  0.0  1.0

La La La La Sc Al
La4ScAl crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to two equivalent La(1), three equivalent La(2), one Sc(1), and one Al(1) atom. Both La(1)-La(1) bond lengths are 1.98 Å. There is one shorter (3.43 Å) and two longer (3.93 Å) La(1)-La(2) bond lengths. The La(1)-Sc(1) bond length is 2.93 Å. The La(1)-Al(1) bond length is 2.62 Å. In the second La site, La(2) is bonded in a 12-coordinate geometry to nine equivalent La(1) and three equivalent Sc(1) atoms. All La(2)-Sc(1) bond lengths are 4.21 Å. Sc(1) is bonded in a single-bond geometry to three equivalent La(1), three equivalent La(2), and one Al(1) atom. The Sc(1)-Al(1) bond length is 1.57 Å. Al(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent La(1) and one Sc(1) atom.