data_CsLiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsLiIr2
_chemical_formula_sum   'Cs1 Li1 Ir2'
_cell_volume   75.45
_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
  Cs  Cs0  1  0.35  0.35  0.35  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.68  0.68  0.68  1.0
  Ir  Ir2  1  0.03  0.03  0.03  1.0

data_CsLiIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   11.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsLiIr2
_chemical_formula_sum   'Cs3 Li3 Ir6'
_cell_volume   226.36
_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
  Cs  Cs0  3  0.0  0.0  0.65  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.32  1.0
  Ir  Ir3  3  0.0  0.0  0.97  1.0

Cs Li Ir Ir
Cs Li Ir Ir 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 
CsLiIr2 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Ir(1), and four equivalent Ir(2) atoms. All Cs(1)-Li(1) bond lengths are 2.75 Å. There are three shorter (2.74 Å) and one longer (3.75 Å) Cs(1)-Ir(1) bond length. There are three shorter (2.74 Å) and one longer (3.75 Å) Cs(1)-Ir(2) bond length. Li(1) is bonded in a single-bond geometry to three equivalent Cs(1), one Ir(2), and three equivalent Ir(1) atoms. The Li(1)-Ir(2) bond length is 0.36 Å. All Li(1)-Ir(1) bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Cs(1) and three equivalent Li(1) atoms to form a mixture of distorted edge and corner-sharing IrCs4Li3 hexagonal pyramids. In the second Ir site, Ir(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one Li(1) atom.