data_LiMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   9.01
_cell_angle_alpha   17.66
_cell_angle_beta   17.66
_cell_angle_gamma   17.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoIr2
_chemical_formula_sum   'Li1 Mo1 Ir2'
_cell_volume   58.78
_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  Li2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.3  1.0
  Ir  Ir0  1  0.0  0.0  0.62  1.0
  Ir  Ir1  1  0.0  0.0  0.98  1.0

data_LiMoIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   2.77
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   100.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMoIr2
_chemical_formula_sum   'Li2 Mo2 Ir4'
_cell_volume   117.56
_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
  Mo  Mo1  2  0.0  0.0  0.7  1.0
  Ir  Ir2  2  0.0  0.0  0.02  1.0
  Ir  Ir3  2  0.0  0.0  0.38  1.0

Li Mo Ir Ir
LiMoIr2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Mo(1) and one Ir(2) atom. The Li(1)-Mo(1) bond length is 2.72 Å. The Li(1)-Ir(2) bond length is 0.16 Å. Mo(1) is bonded in a distorted single-bond geometry to one Li(1) and one Ir(1) atom. The Mo(1)-Ir(1) bond length is 2.88 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Mo(1), one Ir(2), and six equivalent Ir(1) atoms to form a mixture of distorted corner and edge-sharing IrMoIr7 hexagonal bipyramids. The Ir(1)-Ir(2) bond length is 3.25 Å. All Ir(1)-Ir(1) bond lengths are 2.77 Å. In the second Ir site, Ir(2) is bonded in a single-bond geometry to one Li(1) and one Ir(1) atom.