data_Li4LaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4LaBi
_chemical_formula_sum   'Li4 La1 Bi1'
_cell_volume   139.73
_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  0.15  0.15  0.09  1.0
  Li  Li3  1  0.15  0.09  0.15  1.0
  Li  Li4  1  0.09  0.15  0.15  1.0
  Li  Li5  1  0.09  0.09  0.09  1.0
  La  La1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.18  0.18  0.18  1.0

data_Li4LaBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   14.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4LaBi
_chemical_formula_sum   'Li12 La3 Bi3'
_cell_volume   419.18
_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  0.04  0.02  0.87  1.0
  Li  Li1  3  0.0  0.0  0.91  1.0
  La  La2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.82  1.0

Li Li Li Li La Bi
Li4LaBi crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one Bi(1) atom. The Li(1)-Li(2) bond length is 0.56 Å. Both Li(1)-Li(1) bond lengths are 0.32 Å. The Li(1)-Bi(1) bond length is 0.74 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one La(1) atom. The Li(2)-La(1) bond length is 1.30 Å. La(1) is bonded in a distorted single-bond geometry to one Li(2) and three equivalent Bi(1) atoms. All La(1)-Bi(1) bond lengths are 4.03 Å. Bi(1) is bonded in a 3-coordinate geometry to three equivalent Li(1) and three equivalent La(1) atoms.