data_Ti2BSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BSb
_chemical_formula_sum   'Ti2 B1 Sb1'
_cell_volume   62.5
_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  0.46  0.46  0.96  1.0
  Ti  Ti3  1  0.46  0.46  0.35  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.65  1.0

data_Ti2BSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2BSb
_chemical_formula_sum   'Ti4 B2 Sb2'
_cell_volume   125.0
_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  0.46  0.0  0.35  1.0
  Ti  Ti1  2  0.46  0.0  0.96  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Sb  Sb3  2  0.0  0.0  0.65  1.0

Ti Ti B Sb
Ti2BSb crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted square co-planar geometry to one Ti(2), four equivalent B(1), and four equivalent Sb(1) atoms. The Ti(1)-Ti(2) bond length is 2.84 Å. There are a spread of Ti(1)-B(1) bond distances ranging from 1.94-2.24 Å. There are a spread of Ti(1)-Sb(1) bond distances ranging from 2.94-3.15 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(2), and four equivalent Sb(1) atoms. All Ti(2)-Ti(2) bond lengths are 2.92 Å. There are a spread of Ti(2)-Sb(1) bond distances ranging from 2.94-3.15 Å. B(1) is bonded in a 4-coordinate geometry to four equivalent Ti(1) and one Sb(1) atom. The B(1)-Sb(1) bond length is 2.54 Å. Sb(1) is bonded in a 13-coordinate geometry to four equivalent Ti(1), four equivalent Ti(2), one B(1), and four equivalent Sb(1) atoms. All Sb(1)-Sb(1) bond lengths are 2.92 Å.