data_LiZnSnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnSnBi
_chemical_formula_sum   'Li1 Zn1 Sn1 Bi1'
_cell_volume   100.75
_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  Zn3  1  0.54  0.54  0.54  1.0
  Sn  Sn2  1  0.85  0.85  0.85  1.0
  Bi  Bi0  1  0.69  0.69  0.69  1.0

data_LiZnSnBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiZnSnBi
_chemical_formula_sum   'Li3 Zn3 Sn3 Bi3'
_cell_volume   302.25
_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  3  0.0  0.0  0.46  1.0
  Sn  Sn2  3  0.0  0.0  0.15  1.0
  Bi  Bi3  3  0.0  0.0  0.31  1.0

Li Zn Sn Bi
Li Zn Sn Bi 0 2 - - - 1 3 o o o 2 3 o o o 
LiZnSnBi crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to one Sn(1) and three equivalent Bi(1) atoms. The Li(1)-Sn(1) bond length is 1.96 Å. All Li(1)-Bi(1) bond lengths are 3.03 Å. Zn(1) is bonded in a distorted single-bond geometry to three equivalent Sn(1) and one Bi(1) atom. All Zn(1)-Sn(1) bond lengths are 3.03 Å. The Zn(1)-Bi(1) bond length is 1.96 Å. Sn(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Zn(1), and one Bi(1) atom. The Sn(1)-Bi(1) bond length is 1.96 Å. Bi(1) is bonded to three equivalent Li(1), one Zn(1), and one Sn(1) atom to form distorted corner-sharing BiLi3ZnSn trigonal bipyramids.