data_Li2TiBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiBe
_chemical_formula_sum   'Li2 Ti1 Be1'
_cell_volume   55.53
_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
  Li  Li1  1  0.54  0.54  0.22  1.0
  Li  Li2  1  0.54  0.54  0.66  1.0
  Ti  Ti3  1  0.0  0.0  0.94  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Li2TiBe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TiBe
_chemical_formula_sum   'Li4 Ti2 Be2'
_cell_volume   111.06
_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
  Li  Li0  2  0.04  0.5  0.22  1.0
  Li  Li1  2  0.04  0.5  0.66  1.0
  Ti  Ti2  2  0.0  0.0  0.94  1.0
  Be  Be3  2  0.0  0.0  0.0  1.0

Li Li Ti Be
Li Li Ti Be 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o + - 0 2 + o - 0 2 + + - 0 0 + o o 0 0 o + o 0 1 o o o 0 1 o o - 1 3 o o + 1 3 o + + 1 3 + o + 1 3 + + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 3 o o + 
Li2BeTi crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Li(2) and four equivalent Be(1) atoms. The Li(1)-Li(2) bond length is 2.63 Å. There are a spread of Li(1)-Be(1) bond distances ranging from 2.39-2.66 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Li(1) and four equivalent Ti(1) atoms. There are a spread of Li(2)-Ti(1) bond distances ranging from 2.59-2.84 Å. Be(1) is bonded in a single-bond geometry to four equivalent Li(1) and one Ti(1) atom. The Be(1)-Ti(1) bond length is 0.35 Å. Ti(1) is bonded in a single-bond geometry to four equivalent Li(2) and one Be(1) atom.