data_LiZn4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZn4Bi
_chemical_formula_sum   'Li1 Zn4 Bi1'
_cell_volume   111.3
_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  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.78  0.78  0.85  1.0
  Zn  Zn3  1  0.78  0.85  0.78  1.0
  Zn  Zn4  1  0.85  0.78  0.78  1.0
  Zn  Zn5  1  0.85  0.85  0.85  1.0
  Bi  Bi0  1  0.73  0.73  0.73  1.0

data_LiZn4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiZn4Bi
_chemical_formula_sum   'Li3 Zn12 Bi3'
_cell_volume   333.91
_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  3  0.0  0.0  0.0  1.0
  Zn  Zn1  9  0.02  0.05  0.19  1.0
  Zn  Zn2  3  0.0  0.0  0.15  1.0
  Bi  Bi3  3  0.0  0.0  0.27  1.0

Li Zn Zn Zn Zn Bi
Li Zn Zn Zn Zn Bi 0 4 - - - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
LiZn4Bi crystallizes in the trigonal R3m space group. Li(1) is bonded to one Zn(2) and three equivalent Bi(1) atoms to form distorted corner-sharing LiZnBi3 tetrahedra. The Li(1)-Zn(2) bond length is 1.96 Å. All Li(1)-Bi(1) bond lengths are 3.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 2-coordinate geometry to one Zn(2), two equivalent Zn(1), and one Bi(1) atom. The Zn(1)-Zn(2) bond length is 0.64 Å. Both Zn(1)-Zn(1) bond lengths are 0.37 Å. The Zn(1)-Bi(1) bond length is 1.08 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Zn(1) atoms. Bi(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Zn(1) atoms.