data_KBa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Al
_chemical_formula_sum   'K1 Ba2 Al1'
_cell_volume   165.6
_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
  K  K3  1  0.18  0.18  0.18  1.0
  Ba  Ba1  1  0.36  0.36  0.36  1.0
  Ba  Ba2  1  0.54  0.54  0.54  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_KBa2Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   15.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBa2Al
_chemical_formula_sum   'K3 Ba6 Al3'
_cell_volume   496.8
_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
  K  K0  3  0.0  0.0  0.82  1.0
  Ba  Ba1  3  0.0  0.0  0.46  1.0
  Ba  Ba2  3  0.0  0.0  0.64  1.0
  Al  Al3  3  0.0  0.0  0.0  1.0

K Ba Ba Al
KBa2Al crystallizes in the trigonal R3m space group. K(1) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Al(1) atom. The K(1)-Ba(1) bond length is 2.71 Å. All K(1)-Ba(2) bond lengths are 3.58 Å. The K(1)-Al(1) bond length is 2.71 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one K(1), one Ba(2), and three equivalent Al(1) atoms to form distorted corner-sharing BaKBaAl3 trigonal bipyramids. The Ba(1)-Ba(2) bond length is 2.71 Å. All Ba(1)-Al(1) bond lengths are 3.58 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to three equivalent K(1), one Ba(1), and three equivalent Al(1) atoms. All Ba(2)-Al(1) bond lengths are 4.06 Å. Al(1) is bonded in a 1-coordinate geometry to one K(1), three equivalent Ba(1), and three equivalent Ba(2) atoms.