data_LiNbBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbBi2
_chemical_formula_sum   'Li1 Nb1 Bi2'
_cell_volume   95.57
_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
  Li  Li2  1  0.0  0.0  0.37  1.0
  Nb  Nb3  1  0.2  0.0  0.65  1.0
  Bi  Bi0  1  0.0  0.0  0.55  1.0
  Bi  Bi1  1  0.2  0.0  0.99  1.0

data_LiNbBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbBi2
_chemical_formula_sum   'Li1 Nb1 Bi2'
_cell_volume   95.57
_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
  Li  Li0  1  0.0  0.0  0.37  1.0
  Nb  Nb1  1  0.2  0.0  0.65  1.0
  Bi  Bi2  1  0.0  0.0  0.55  1.0
  Bi  Bi3  1  0.2  0.0  0.99  1.0

Li Nb Bi Bi
LiNbBi2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a single-bond geometry to one Bi(1) and one Bi(2) atom. The Li(1)-Bi(1) bond length is 1.64 Å. The Li(1)-Bi(2) bond length is 3.44 Å. Nb(1) is bonded in a single-bond geometry to one Bi(1) and one Bi(2) atom. The Nb(1)-Bi(1) bond length is 1.15 Å. The Nb(1)-Bi(2) bond length is 3.07 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Nb(1) atom. In the second Bi site, Bi(2) is bonded to one Li(1), one Nb(1), and four equivalent Bi(2) atoms to form a mixture of distorted corner and edge-sharing BiLiNbBi4 octahedra. The corner-sharing octahedra are not tilted. All Bi(2)-Bi(2) bond lengths are 3.26 Å.