data_TiGaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.11
_cell_angle_alpha   103.51
_cell_angle_beta   103.51
_cell_angle_gamma   30.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaSb2
_chemical_formula_sum   'Ti1 Ga1 Sb2'
_cell_volume   86.76
_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  0.83  0.0  0.61  1.0
  Ga  Ga0  1  0.64  0.0  0.15  1.0
  Sb  Sb1  1  0.11  0.0  0.2  1.0
  Sb  Sb2  1  0.63  0.0  0.47  1.0

data_TiGaSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.11
_cell_length_c   5.89
_cell_angle_alpha   103.51
_cell_angle_beta   105.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaSb2
_chemical_formula_sum   'Ti1 Ga1 Sb2'
_cell_volume   86.76
_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  0.61  0.83  1.0
  Ga  Ga1  1  0.0  0.15  0.64  1.0
  Sb  Sb2  1  0.0  0.2  0.11  1.0
  Sb  Sb3  1  0.0  0.47  0.63  1.0

Ti Ga Sb Sb
TiGaSb2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a single-bond geometry to one Sb(2) and two equivalent Sb(1) atoms. The Ti(1)-Sb(2) bond length is 1.18 Å. There is one shorter (2.98 Å) and one longer (3.10 Å) Ti(1)-Sb(1) bond length. Ga(1) is bonded in a distorted single-bond geometry to one Sb(2) and two equivalent Sb(1) atoms. The Ga(1)-Sb(2) bond length is 1.66 Å. There is one shorter (2.76 Å) and one longer (3.15 Å) Ga(1)-Sb(1) bond length. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to two equivalent Ti(1), two equivalent Ga(1), one Sb(2), and two equivalent Sb(1) atoms. The Sb(1)-Sb(2) bond length is 3.07 Å. Both Sb(1)-Sb(1) bond lengths are 3.08 Å. In the second Sb site, Sb(2) is bonded in a distorted water-like geometry to one Ti(1), one Ga(1), and one Sb(1) atom.