data_LiIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07
_cell_length_b   9.07
_cell_length_c   9.07
_cell_angle_alpha   17.29
_cell_angle_beta   17.29
_cell_angle_gamma   17.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr3
_chemical_formula_sum   'Li1 Ir3'
_cell_volume   57.45
_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  Li3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.1  1.0
  Ir  Ir1  1  0.0  0.0  0.39  1.0
  Ir  Ir2  1  0.0  0.0  0.68  1.0

data_LiIr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   2.73
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   100.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiIr3
_chemical_formula_sum   'Li2 Ir6'
_cell_volume   114.89
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Li0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.32  1.0
  Ir  Ir2  2  0.0  0.0  0.61  1.0
  Ir  Ir3  2  0.0  0.0  0.9  1.0

Li Ir Ir Ir
Li Ir Ir Ir 0 1 o o o 0 3 o o - 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
LiIr3 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Ir(1) and one Ir(3) atom. The Li(1)-Ir(1) bond length is 0.94 Å. The Li(1)-Ir(3) bond length is 2.88 Å. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one Li(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 2.62 Å. In the second Ir site, Ir(2) is bonded to one Ir(1); one Ir(3); and six Ir(2,2) atoms to form a mixture of corner and edge-sharing IrIr8 hexagonal bipyramids. The Ir(2)-Ir(3) bond length is 2.62 Å. All Ir(2)-Ir(2,2) bond lengths are 2.73 Å. In the third Ir site, Ir(3) is bonded in a distorted single-bond geometry to one Li(1) and one Ir(2) atom. In the fourth Ir site, Ir(2) is bonded to one Ir(1); one Ir(3); and six Ir(2,2) atoms to form a mixture of corner and edge-sharing IrIr8 hexagonal bipyramids. The Ir(2)-Ir(1) bond length is 2.62 Å. The Ir(2)-Ir(3) bond length is 2.62 Å. Both Ir(2)-Ir(2) bond lengths are 2.73 Å.