data_LiBiIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBiIr4
_chemical_formula_sum   'Li1 Bi1 Ir4'
_cell_volume   105.69
_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  Li5  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.88  0.88  0.88  1.0
  Ir  Ir1  1  0.81  0.81  0.69  1.0
  Ir  Ir2  1  0.81  0.69  0.81  1.0
  Ir  Ir3  1  0.69  0.81  0.81  1.0
  Ir  Ir4  1  0.69  0.69  0.69  1.0

data_LiBiIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   13.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiBiIr4
_chemical_formula_sum   'Li3 Bi3 Ir12'
_cell_volume   317.08
_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
  Bi  Bi1  3  0.0  0.0  0.12  1.0
  Ir  Ir2  9  0.08  0.04  0.23  1.0
  Ir  Ir3  3  0.0  0.0  0.31  1.0

Li Bi Ir Ir Ir Ir
LiIr4Bi 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 Bi(1) atom. All Li(1)-Ir(1) bond lengths are 3.03 Å. All Li(1)-Ir(2) bond lengths are 3.08 Å. The Li(1)-Bi(1) bond length is 1.61 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Ir(1) atoms. All Ir(2)-Ir(1) bond lengths are 1.08 Å. In the second Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Li(1), one Ir(2), two equivalent Ir(1), and one Bi(1) atom. Both Ir(1)-Ir(1) bond lengths are 0.62 Å. The Ir(1)-Bi(1) bond length is 1.40 Å. Bi(1) is bonded in a single-bond geometry to one Li(1) and three equivalent Ir(1) atoms.