data_Ti5Be3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Be3
_chemical_formula_sum   'Ti10 Be6'
_cell_volume   224.72
_cell_formula_units_Z   2
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  Ti6  1  0.72  0.15  0.35  1.0
  Ti  Ti7  1  0.0  0.29  0.0  1.0
  Ti  Ti8  1  0.0  0.29  0.35  1.0
  Ti  Ti9  1  0.72  0.15  0.0  1.0
  Ti  Ti10  1  0.17  0.9  0.52  1.0
  Ti  Ti11  1  0.11  0.54  0.17  1.0
  Ti  Ti12  1  0.89  0.54  0.52  1.0
  Ti  Ti13  1  0.66  0.0  0.52  1.0
  Ti  Ti14  1  0.77  0.0  0.17  1.0
  Ti  Ti15  1  0.83  0.9  0.17  1.0
  Be  Be0  1  0.52  0.57  0.52  1.0
  Be  Be1  1  0.76  0.87  0.17  1.0
  Be  Be2  1  0.24  0.87  0.52  1.0
  Be  Be3  1  0.96  0.0  0.52  1.0
  Be  Be4  1  0.47  0.0  0.17  1.0
  Be  Be5  1  0.48  0.57  0.17  1.0

data_Ti5Be3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   7.44
_cell_length_c   7.44
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Be3
_chemical_formula_sum   'Ti10 Be6'
_cell_volume   224.72
_cell_formula_units_Z   2
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  0.72  0.15  1.0
  Ti  Ti1  1  0.0  0.0  0.29  1.0
  Ti  Ti2  1  0.17  0.11  0.54  1.0
  Ti  Ti3  1  0.17  0.77  0.0  1.0
  Ti  Ti4  1  0.17  0.83  0.9  1.0
  Ti  Ti5  1  0.35  0.0  0.29  1.0
  Ti  Ti6  1  0.35  0.72  0.15  1.0
  Ti  Ti7  1  0.52  0.17  0.9  1.0
  Ti  Ti8  1  0.52  0.66  0.0  1.0
  Ti  Ti9  1  0.52  0.89  0.54  1.0
  Be  Be10  1  0.17  0.47  0.0  1.0
  Be  Be11  1  0.17  0.48  0.57  1.0
  Be  Be12  1  0.17  0.76  0.87  1.0
  Be  Be13  1  0.52  0.24  0.87  1.0
  Be  Be14  1  0.52  0.52  0.57  1.0
  Be  Be15  1  0.52  0.96  0.0  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Be Be Be Be Be Be
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Be Be Be Be Be Be 0 7 o o o 0 2 + o o 0 3 o o o 0 6 o o o 0 14 o o o 1 3 - o o 1 5 o o o 1 2 o o o 2 5 o o o 2 6 - o o 2 13 - o o 3 14 o o o 3 8 o o o 4 12 o o o 4 6 - o o 4 13 - + o 5 6 - o o 6 10 o o o 6 12 + o o 7 13 o o o 7 14 o o o 8 11 o - o 8 9 o - o 8 13 o o o 9 11 o o o 9 13 o + o 10 15 o o o 11 13 o + o 
Be3Ti5 crystallizes in the triclinic P1 space group. There are six inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to one Be(6) and one Ti(7) atom. The Be(1)-Be(6) bond length is 1.65 Å. The Be(1)-Ti(7) bond length is 2.86 Å. In the second Be site, Be(2) is bonded in a distorted L-shaped geometry to one Be(6), one Ti(10), and one Ti(9) atom. The Be(2)-Be(6) bond length is 2.19 Å. The Be(2)-Ti(10) bond length is 0.44 Å. The Be(2)-Ti(9) bond length is 0.91 Å. In the third Be site, Be(3) is bonded in a single-bond geometry to one Be(5), one Ti(5), one Ti(6), and one Ti(7) atom. The Be(3)-Be(5) bond length is 2.23 Å. The Be(3)-Ti(5) bond length is 0.65 Å. The Be(3)-Ti(6) bond length is 2.73 Å. The Be(3)-Ti(7) bond length is 2.56 Å. In the fourth Be site, Be(4) is bonded in a 4-coordinate geometry to one Ti(10), one Ti(3), one Ti(5), and one Ti(8) atom. The Be(4)-Ti(10) bond length is 1.85 Å. The Be(4)-Ti(3) bond length is 2.21 Å. The Be(4)-Ti(5) bond length is 1.98 Å. The Be(4)-Ti(8) bond length is 2.24 Å. In the fifth Be site, Be(5) is bonded in a 3-coordinate geometry to one Be(3), one Ti(1), and one Ti(4) atom. The Be(5)-Ti(1) bond length is 1.79 Å. The Be(5)-Ti(4) bond length is 1.79 Å. In the sixth Be site, Be(6) is bonded in a 3-coordinate geometry to one Be(1), one Be(2), and one Ti(6) atom. The Be(6)-Ti(6) bond length is 2.63 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Be(5), one Ti(3), one Ti(4), one Ti(7), one Ti(8), and one Ti(9) atom. The Ti(1)-Ti(3) bond length is 1.82 Å. The Ti(1)-Ti(4) bond length is 1.63 Å. The Ti(1)-Ti(7) bond length is 2.64 Å. The Ti(1)-Ti(8) bond length is 1.25 Å. The Ti(1)-Ti(9) bond length is 1.57 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one Ti(3), one Ti(4), and one Ti(6) atom. The Ti(2)-Ti(3) bond length is 1.63 Å. The Ti(2)-Ti(4) bond length is 1.82 Å. The Ti(2)-Ti(6) bond length is 1.76 Å. In the third Ti site, Ti(3) is bonded in a 4-coordinate geometry to one Be(4), one Ti(1), one Ti(2), one Ti(6), and one Ti(7) atom. The Ti(3)-Ti(6) bond length is 1.76 Å. The Ti(3)-Ti(7) bond length is 2.48 Å. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one Be(5), one Ti(1), one Ti(2), one Ti(8), and one Ti(9) atom. The Ti(4)-Ti(8) bond length is 2.45 Å. The Ti(4)-Ti(9) bond length is 1.57 Å. In the fifth Ti site, Ti(5) is bonded in a distorted single-bond geometry to one Be(3), one Be(4), and one Ti(7) atom. The Ti(5)-Ti(7) bond length is 2.48 Å. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one Be(3), one Be(6), one Ti(2), one Ti(3), and one Ti(7) atom. The Ti(6)-Ti(7) bond length is 2.34 Å. In the seventh Ti site, Ti(7) is bonded in a 6-coordinate geometry to one Be(1), one Be(3), one Ti(1), one Ti(3), one Ti(5), and one Ti(6) atom. In the eighth Ti site, Ti(8) is bonded in a distorted single-bond geometry to one Be(4), one Ti(1), and one Ti(4) atom. In the ninth Ti site, Ti(9) is bonded in a 1-coordinate geometry to one Be(2), one Ti(1), and one Ti(4) atom. In the tenth Ti site, Ti(10) is bonded in a single-bond geometry to one Be(2) and one Be(4) atom.