data_Ti2BeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeB
_chemical_formula_sum   'Ti2 Be1 B1'
_cell_volume   46.93
_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
  Ti  Ti2  1  0.81  0.0  0.27  1.0
  Ti  Ti3  1  0.0  0.0  0.64  1.0
  Be  Be1  1  0.0  0.0  0.1  1.0
  B  B0  1  0.81  0.0  0.02  1.0

data_Ti2BeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeB
_chemical_formula_sum   'Ti2 Be1 B1'
_cell_volume   46.93
_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
  Ti  Ti0  1  0.0  0.0  0.64  1.0
  Ti  Ti1  1  0.81  0.0  0.27  1.0
  Be  Be2  1  0.0  0.0  0.1  1.0
  B  B3  1  0.81  0.0  0.02  1.0

Ti Ti Be B
BeTi2B crystallizes in the triclinic P1 space group. Be(1) is bonded in a distorted single-bond geometry to one Ti(1) and one B(1) atom. The Be(1)-Ti(1) bond length is 1.27 Å. The Be(1)-B(1) bond length is 0.75 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Be(1) and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 2.48 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Ti(1), four equivalent Ti(2), and one B(1) atom. All Ti(2)-Ti(2) bond lengths are 2.65 Å. The Ti(2)-B(1) bond length is 2.59 Å. B(1) is bonded in a single-bond geometry to one Be(1) and one Ti(2) atom.