data_TiGaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaBi2
_chemical_formula_sum   'Ti1 Ga1 Bi2'
_cell_volume   101.09
_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  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.85  0.85  0.85  1.0
  Bi  Bi0  1  0.55  0.55  0.55  1.0
  Bi  Bi1  1  0.7  0.7  0.7  1.0

data_TiGaBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiGaBi2
_chemical_formula_sum   'Ti3 Ga3 Bi6'
_cell_volume   303.26
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.15  1.0
  Bi  Bi2  3  0.0  0.0  0.3  1.0
  Bi  Bi3  3  0.0  0.0  0.45  1.0

Ti Ga Bi Bi
TiGaBi2 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted single-bond geometry to one Ga(1) and three equivalent Bi(2) atoms. The Ti(1)-Ga(1) bond length is 1.94 Å. All Ti(1)-Bi(2) bond lengths are 3.04 Å. Ga(1) is bonded in a distorted linear geometry to one Ti(1), one Bi(2), and three equivalent Bi(1) atoms. The Ga(1)-Bi(2) bond length is 1.94 Å. All Ga(1)-Bi(1) bond lengths are 3.04 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent Ga(1) and one Bi(2) atom to form distorted BiGa3Bi trigonal pyramids that share corners with three equivalent Bi(2)Ti3GaBi trigonal bipyramids and corners with six equivalent Bi(1)Ga3Bi trigonal pyramids. The Bi(1)-Bi(2) bond length is 1.94 Å. In the second Bi site, Bi(2) is bonded to three equivalent Ti(1), one Ga(1), and one Bi(1) atom to form distorted BiTi3GaBi trigonal bipyramids that share corners with six equivalent Bi(2)Ti3GaBi trigonal bipyramids and corners with three equivalent Bi(1)Ga3Bi trigonal pyramids.