data_Ti2FeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeBi
_chemical_formula_sum   'Ti2 Fe1 Bi1'
_cell_volume   68.01
_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  0.39  0.91  0.61  1.0
  Ti  Ti3  1  0.39  0.09  0.61  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.77  0.0  0.0  1.0

data_Ti2FeBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   107.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeBi
_chemical_formula_sum   'Ti2 Fe1 Bi1'
_cell_volume   68.01
_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  0.61  0.39  0.09  1.0
  Ti  Ti1  1  0.61  0.39  0.91  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  -0.0  0.77  0.0  1.0

Ti Ti Fe Bi
(Ti)2BiFe1 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one bismuthanylidyneiron molecule and one Ti cluster. In the Ti cluster, there are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ti(2) atom. The Ti(1)-Ti(2) bond length is 0.89 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(1) atom.