data_Li8BiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8BiO3
_chemical_formula_sum   'Li8 Bi1 O3'
_cell_volume   139.51
_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  Li1  1  0.43  0.76  0.76  1.0
  Li  Li2  1  0.43  0.43  0.76  1.0
  Li  Li3  1  0.76  0.76  0.76  1.0
  Li  Li4  1  0.76  0.43  0.43  1.0
  Li  Li5  1  0.43  0.43  0.43  1.0
  Li  Li6  1  0.76  0.76  0.43  1.0
  Li  Li7  1  0.76  0.43  0.76  1.0
  Li  Li8  1  0.43  0.76  0.43  1.0
  Bi  Bi0  1  0.0  0.0  0.0  1.0
  O  O9  1  0.59  0.0  0.59  1.0
  O  O10  1  0.59  0.59  0.0  1.0
  O  O11  1  0.0  0.59  0.59  1.0

data_Li8BiO3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li8BiO3
_chemical_formula_sum   'Li24 Bi3 O9'
_cell_volume   418.52
_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  0.11  0.22  0.65  1.0
  Li  Li1  9  0.22  0.11  0.54  1.0
  Li  Li2  3  0.0  0.0  0.43  1.0
  Li  Li3  3  0.0  0.0  0.76  1.0
  Bi  Bi4  3  0.0  0.0  0.0  1.0
  O  O5  9  0.2  0.4  0.4  1.0

Li Li Li Li Li Li Li Li Bi O O O
Li8BiO3 crystallizes in the trigonal R3m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted bent 120 degrees geometry to one Li(3) and two equivalent O(1) atoms. The Li(1)-Li(3) bond length is 1.68 Å. Both Li(1)-O(1) bond lengths are 1.74 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(4) and one O(1) atom. The Li(2)-Li(4) bond length is 1.68 Å. The Li(2)-O(1) bond length is 1.74 Å. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to three equivalent Li(1), one Bi(1), and three equivalent O(1) atoms. The Li(3)-Bi(1) bond length is 2.20 Å. All Li(3)-O(1) bond lengths are 1.74 Å. In the fourth Li site, Li(4) is bonded in a distorted hexagonal planar geometry to three equivalent Li(2) and three equivalent O(1) atoms. All Li(4)-O(1) bond lengths are 2.53 Å. Bi(1) is bonded in a 1-coordinate geometry to one Li(3) atom. O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(4), and two equivalent Li(1) atoms.