data_KTiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiAl2
_chemical_formula_sum   'K1 Ti1 Al2'
_cell_volume   92.92
_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  K2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.04  1.0
  Al  Al0  1  0.7  0.7  0.4  1.0
  Al  Al1  1  0.7  0.7  0.68  1.0

data_KTiAl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTiAl2
_chemical_formula_sum   'K2 Ti2 Al4'
_cell_volume   185.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  K0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.04  1.0
  Al  Al2  2  0.2  0.5  0.4  1.0
  Al  Al3  2  0.2  0.5  0.68  1.0

K Ti Al Al
KTiAl2 crystallizes in the monoclinic Cm space group. K(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Al(2) atoms. The K(1)-Ti(1) bond length is 0.31 Å. There is one shorter (2.96 Å) and two longer (3.65 Å) K(1)-Al(2) bond lengths. Ti(1) is bonded in a single-bond geometry to one K(1) and one Al(1) atom. The Ti(1)-Al(1) bond length is 3.24 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Al(2) atom. The Al(1)-Al(2) bond length is 2.30 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Al(1) atom.