data_BaLaAl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaAl4
_chemical_formula_sum   'Ba1 La1 Al4'
_cell_volume   143.7
_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
  Ba  Ba4  1  0.0  0.0  0.0  1.0
  La  La5  1  0.08  0.08  0.08  1.0
  Al  Al0  1  0.12  0.12  0.19  1.0
  Al  Al1  1  0.12  0.19  0.12  1.0
  Al  Al2  1  0.19  0.12  0.12  1.0
  Al  Al3  1  0.19  0.19  0.19  1.0

data_BaLaAl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   14.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLaAl4
_chemical_formula_sum   'Ba3 La3 Al12'
_cell_volume   431.1
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.92  1.0
  Al  Al2  9  0.02  0.05  0.86  1.0
  Al  Al3  3  0.0  0.0  0.81  1.0

Ba La Al Al Al Al
Ba La Al Al Al Al 0 1 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
BaLaAl4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to one La(1) and three equivalent Al(2) atoms. The Ba(1)-La(1) bond length is 1.13 Å. All Ba(1)-Al(2) bond lengths are 3.94 Å. La(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1) and three equivalent Al(1) atoms. All La(1)-Al(1) bond lengths are 0.99 Å. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Al(1) atoms. All Al(2)-Al(1) bond lengths are 0.76 Å. In the second Al site, Al(1) is bonded in a 2-coordinate geometry to one La(1), one Al(2), and two equivalent Al(1) atoms. Both Al(1)-Al(1) bond lengths are 0.44 Å.