data_Li3TaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3TaBi
_chemical_formula_sum   'Li3 Ta1 Bi1'
_cell_volume   127.79
_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  0.52  0.0  0.52  1.0
  Li  Li1  1  0.52  0.52  0.0  1.0
  Li  Li2  1  0.0  0.52  0.52  1.0
  Ta  Ta4  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.52  0.52  0.52  1.0

data_Li3TaBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li3TaBi
_chemical_formula_sum   'Li9 Ta3 Bi3'
_cell_volume   383.37
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.17  0.35  0.35  1.0
  Ta  Ta1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.52  1.0

Li Li Li Ta Bi
Li3TaBi is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted linear geometry to four equivalent Ta(1) and two equivalent Bi(1) atoms. There are a spread of Li(1)-Ta(1) bond distances ranging from 3.43-3.69 Å. There is one shorter (2.43 Å) and one longer (2.61 Å) Li(1)-Bi(1) bond length. Ta(1) is bonded to twelve equivalent Li(1) atoms to form distorted TaLi12 cuboctahedra that share corners with twelve equivalent Ta(1)Li12 cuboctahedra, faces with six equivalent Ta(1)Li12 cuboctahedra, and faces with eight equivalent Bi(1)Li6 octahedra. Bi(1) is bonded to six equivalent Li(1) atoms to form BiLi6 octahedra that share corners with six equivalent Bi(1)Li6 octahedra and faces with eight equivalent Ta(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted.