data_TiBe2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   6.19
_cell_angle_alpha   90.0
_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   48.46
_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  0.0  0.0  0.1  1.0
  Be  Be1  1  0.4  0.4  0.43  1.0
  Be  Be2  1  0.4  0.4  0.77  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_TiBe2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBe2Al
_chemical_formula_sum   'Ti2 Be4 Al2'
_cell_volume   96.93
_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
  Ti  Ti0  2  0.0  0.0  0.1  1.0
  Be  Be1  2  0.4  0.0  0.43  1.0
  Be  Be2  2  0.4  0.0  0.77  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

Ti Be Be Al
Be2TiAl crystallizes in the monoclinic Cm space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 2-coordinate geometry to one Be(2) and one Ti(1) atom. The Be(1)-Be(2) bond length is 2.10 Å. The Be(1)-Ti(1) bond length is 2.58 Å. In the second Be site, Be(2) is bonded in a 5-coordinate geometry to one Be(1) and four equivalent Al(1) atoms. There are a spread of Be(2)-Al(1) bond distances ranging from 2.14-2.79 Å. Ti(1) is bonded in a single-bond geometry to one Be(1) and one Al(1) atom. The Ti(1)-Al(1) bond length is 0.59 Å. Al(1) is bonded in a single-bond geometry to four equivalent Be(2) and one Ti(1) atom.