data_BaTi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.42
_cell_length_b   10.42
_cell_length_c   10.42
_cell_angle_alpha   17.67
_cell_angle_beta   17.67
_cell_angle_gamma   17.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Al
_chemical_formula_sum   'Ba1 Ti2 Al1'
_cell_volume   90.93
_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  Ba1  1  0.0  0.0  0.38  1.0
  Ti  Ti2  1  0.0  0.0  0.11  1.0
  Ti  Ti3  1  0.0  0.0  0.64  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_BaTi2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   10.42
_cell_angle_alpha   90.0
_cell_angle_beta   100.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTi2Al
_chemical_formula_sum   'Ba2 Ti4 Al2'
_cell_volume   181.87
_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
  Ba  Ba0  2  0.0  0.0  0.62  1.0
  Ti  Ti1  2  0.0  0.0  0.36  1.0
  Ti  Ti2  2  0.0  0.0  0.89  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

Ba Ti Ti Al
BaTi2Al crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaTi2Al clusters. Ba(1) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom. The Ba(1)-Ti(1) bond length is 2.76 Å. The Ba(1)-Ti(2) bond length is 2.76 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted linear geometry to one Ba(1) and one Al(1) atom. The Ti(1)-Al(1) bond length is 1.19 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ba(1) atom. Al(1) is bonded in a single-bond geometry to one Ti(1) atom.