data_La2TiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiBi
_chemical_formula_sum   'La2 Ti1 Bi1'
_cell_volume   117.9
_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
  La  La1  1  0.35  0.0  0.44  1.0
  La  La2  1  0.35  0.0  0.28  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.86  1.0

data_La2TiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiBi
_chemical_formula_sum   'La2 Ti1 Bi1'
_cell_volume   117.9
_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
  La  La0  1  0.35  0.0  0.28  1.0
  La  La1  1  0.35  0.0  0.44  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.0  0.86  1.0

La La Ti Bi
La La Ti Bi 0 1 o o o 2 3 o o - 
La2TiBi is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one La2TiBi cluster. There are two inequivalent La sites. In the first La site, La(1) is bonded in a single-bond geometry to one La(2) atom. The La(1)-La(2) bond length is 1.56 Å. In the second La site, La(2) is bonded in a 2-coordinate geometry to one La(1) and one Ti(1) atom. The La(2)-Ti(1) bond length is 2.96 Å. Ti(1) is bonded in a distorted single-bond geometry to one La(2) and one Bi(1) atom. The Ti(1)-Bi(1) bond length is 1.39 Å. Bi(1) is bonded in a single-bond geometry to one Ti(1) atom.