data_TiSiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiBi2
_chemical_formula_sum   'Ti1 Si1 Bi2'
_cell_volume   96.76
_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  0.82  0.82  0.82  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.64  0.64  0.64  1.0
  Bi  Bi1  1  0.47  0.47  0.47  1.0

data_TiSiBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiSiBi2
_chemical_formula_sum   'Ti3 Si3 Bi6'
_cell_volume   290.29
_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  0.18  1.0
  Si  Si1  3  0.0  0.0  1.0  1.0
  Bi  Bi2  3  0.0  0.0  0.36  1.0
  Bi  Bi3  3  0.0  0.0  0.53  1.0

Ti Si Bi Bi
TiSiBi2 crystallizes in the trigonal R3m space group. Ti(1) is bonded to one Si(1), one Bi(1), and three equivalent Bi(2) atoms to form distorted TiSiBi4 trigonal bipyramids that share corners with six equivalent Ti(1)SiBi4 trigonal bipyramids and  a cornercorner with one Bi(2)Ti3Bi trigonal pyramid. The Ti(1)-Si(1) bond length is 2.25 Å. The Ti(1)-Bi(1) bond length is 2.25 Å. All Ti(1)-Bi(2) bond lengths are 2.99 Å. Si(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to one Ti(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 2.25 Å. In the second Bi site, Bi(2) is bonded to three equivalent Ti(1) and one Bi(1) atom to form BiTi3Bi trigonal pyramids that share  a cornercorner with one Ti(1)SiBi4 trigonal bipyramid and corners with six equivalent Bi(2)Ti3Bi trigonal pyramids.