data_TiGaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   156.05
_cell_angle_beta   156.05
_cell_angle_gamma   34.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaBi
_chemical_formula_sum   'Ti1 Ga1 Bi1'
_cell_volume   70.04
_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  0.0  0.0  0.8  1.0
  Ga  Ga1  1  0.0  0.0  0.22  1.0
  Bi  Bi0  1  0.0  0.0  0.37  1.0

data_TiGaBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   107.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGaBi
_chemical_formula_sum   'Ti2 Ga2 Bi2'
_cell_volume   140.08
_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  0.3  0.5  0.8  1.0
  Ga  Ga1  2  0.22  0.0  0.22  1.0
  Bi  Bi2  2  0.37  0.0  0.37  1.0

Ti Ga Bi
TiGaBi crystallizes in the monoclinic Cm space group. Ti(1) is bonded to four equivalent Ti(1), one Ga(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing TiTi4GaBi octahedra. The corner-sharing octahedra are not tilted. All Ti(1)-Ti(1) bond lengths are 3.12 Å. The Ti(1)-Ga(1) bond length is 3.18 Å. The Ti(1)-Bi(1) bond length is 3.22 Å. Ga(1) is bonded in a single-bond geometry to one Ti(1) and one Bi(1) atom. The Ga(1)-Bi(1) bond length is 1.13 Å. Bi(1) is bonded in a single-bond geometry to one Ti(1) and one Ga(1) atom.