data_TiBe2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   34.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Al
_chemical_formula_sum   'Ti1 Be2 Al1'
_cell_volume   49.34
_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
  Ti  Ti3  1  0.85  0.0  0.02  1.0
  Be  Be1  1  0.85  0.0  0.55  1.0
  Be  Be2  1  0.0  0.0  0.74  1.0
  Al  Al0  1  0.0  0.0  0.01  1.0

data_TiBe2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.7
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   107.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Al
_chemical_formula_sum   'Ti1 Be2 Al1'
_cell_volume   49.34
_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
  Ti  Ti0  1  0.98  0.85  0.98  1.0
  Be  Be1  1  0.26  0.0  0.26  1.0
  Be  Be2  1  0.45  0.85  0.45  1.0
  Al  Al3  1  0.99  0.0  0.99  1.0

Ti Be Be Al
Ti Be Be Al 0 3 + o o 1 2 + o o 
Be2TiAl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Be2TiAl cluster. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a single-bond geometry to one Be(2) atom. The Be(1)-Be(2) bond length is 1.09 Å. In the second Be site, Be(2) is bonded in a 3-coordinate geometry to one Be(1), one Ti(1), and one Al(1) atom. The Be(2)-Ti(1) bond length is 1.48 Å. The Be(2)-Al(1) bond length is 1.35 Å. Ti(1) is bonded in a single-bond geometry to one Be(2) and one Al(1) atom. The Ti(1)-Al(1) bond length is 0.55 Å. Al(1) is bonded in a single-bond geometry to one Be(2) and one Ti(1) atom.