data_Ti2SiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiBi
_chemical_formula_sum   'Ti2 Si1 Bi1'
_cell_volume   73.93
_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  0.2  0.9  1.0
  Ti  Ti3  1  0.2  0.0  0.9  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.2  0.2  0.0  1.0

data_Ti2SiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2SiBi
_chemical_formula_sum   'Ti4 Si2 Bi2'
_cell_volume   147.86
_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  4  0.1  0.1  0.9  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.2  0.0  0.0  1.0

Ti Ti Si Bi
Ti Ti Si Bi 0 2 o o + 0 3 o o + 1 2 o o + 1 3 o o + 
Ti2SiBi is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ti2SiBi clusters. Ti(1) is bonded in an L-shaped geometry to one Si(1) and one Bi(1) atom. The Ti(1)-Si(1) bond length is 0.97 Å. The Ti(1)-Bi(1) bond length is 0.97 Å. Si(1) is bonded in a distorted L-shaped geometry to two equivalent Ti(1) atoms. Bi(1) is bonded in a distorted L-shaped geometry to two equivalent Ti(1) atoms.