data_Li4ZrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4ZrBi
_chemical_formula_sum   'Li4 Zr1 Bi1'
_cell_volume   117.17
_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  0.91  0.91  0.86  1.0
  Li  Li2  1  0.91  0.86  0.91  1.0
  Li  Li3  1  0.86  0.91  0.91  1.0
  Li  Li4  1  0.86  0.86  0.86  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.94  0.94  0.94  1.0

data_Li4ZrBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   13.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4ZrBi
_chemical_formula_sum   'Li12 Zr3 Bi3'
_cell_volume   351.5
_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  0.11  1.0
  Li  Li1  3  0.0  0.0  0.14  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.06  1.0

Li Li Li Li Zr Bi
Li4ZrBi is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Li4ZrBi clusters. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(2), two equivalent Li(1), and one Bi(1) atom. The Li(1)-Li(2) bond length is 0.50 Å. Both Li(1)-Li(1) bond lengths are 0.29 Å. The Li(1)-Bi(1) bond length is 0.68 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent Li(1) atoms. Zr(1) is bonded in a single-bond geometry to one Bi(1) atom. The Zr(1)-Bi(1) bond length is 0.78 Å. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li(1) and one Zr(1) atom.