data_NaTiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiBi2
_chemical_formula_sum   'Na1 Ti1 Bi2'
_cell_volume   104.76
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.31  1.0
  Bi  Bi0  1  0.74  0.74  0.16  1.0
  Bi  Bi1  1  0.74  0.74  0.45  1.0

data_NaTiBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTiBi2
_chemical_formula_sum   'Na2 Ti2 Bi4'
_cell_volume   209.52
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.31  1.0
  Bi  Bi2  2  0.24  0.5  0.16  1.0
  Bi  Bi3  2  0.24  0.5  0.45  1.0

Na Ti Bi Bi
Na Ti Bi Bi 0 2 - - o 1 2 - - o 1 3 - - o 
NaTiBi2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NaTiBi2 clusters. Na(1) is bonded in a single-bond geometry to one Bi(1) atom. The Na(1)-Bi(1) bond length is 1.90 Å. Ti(1) is bonded in an L-shaped geometry to one Bi(1) and one Bi(2) atom. The Ti(1)-Bi(1) bond length is 1.77 Å. The Ti(1)-Bi(2) bond length is 1.77 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted L-shaped geometry to one Na(1) and one Ti(1) atom. In the second Bi site, Bi(2) is bonded in a single-bond geometry to one Ti(1) atom.