data_LiIr4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr4Pb
_chemical_formula_sum   'Li1 Ir4 Pb1'
_cell_volume   105.39
_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  Li4  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.81  0.81  0.69  1.0
  Ir  Ir1  1  0.81  0.69  0.81  1.0
  Ir  Ir2  1  0.69  0.81  0.81  1.0
  Ir  Ir3  1  0.69  0.69  0.69  1.0
  Pb  Pb5  1  0.87  0.87  0.87  1.0

data_LiIr4Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiIr4Pb
_chemical_formula_sum   'Li3 Ir12 Pb3'
_cell_volume   316.18
_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  3  0.0  0.0  0.0  1.0
  Ir  Ir1  9  0.08  0.04  0.23  1.0
  Ir  Ir2  3  0.0  0.0  0.31  1.0
  Pb  Pb3  3  0.0  0.0  0.13  1.0

Li Ir Ir Ir Ir Pb
Li Ir Ir Ir Ir Pb 0 5 - - - 1 2 o o o 1 3 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 
LiIr4Pb crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Ir(1), three equivalent Ir(2), and one Pb(1) atom. All Li(1)-Ir(1) bond lengths are 3.01 Å. All Li(1)-Ir(2) bond lengths are 3.08 Å. The Li(1)-Pb(1) bond length is 1.63 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Li(1), one Ir(2), two equivalent Ir(1), and one Pb(1) atom. The Ir(1)-Ir(2) bond length is 1.09 Å. Both Ir(1)-Ir(1) bond lengths are 0.63 Å. The Ir(1)-Pb(1) bond length is 1.42 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Ir(1) atoms. Pb(1) is bonded in a single-bond geometry to one Li(1) and three equivalent Ir(1) atoms.