data_LiReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiReIr2
_chemical_formula_sum   'Li1 Re1 Ir2'
_cell_volume   54.63
_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
  Re  Re3  1  0.0  0.0  0.48  1.0
  Ir  Ir0  1  0.4  0.4  0.28  1.0
  Ir  Ir1  1  0.4  0.4  0.68  1.0

data_LiReIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiReIr2
_chemical_formula_sum   'Li2 Re2 Ir4'
_cell_volume   109.26
_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
  Re  Re1  2  0.0  0.0  0.48  1.0
  Ir  Ir2  2  0.4  0.0  0.28  1.0
  Ir  Ir3  2  0.4  0.0  0.68  1.0

Li Re Ir Ir
LiReIr2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 12-coordinate geometry to four equivalent Li(1), four equivalent Ir(1), and four equivalent Ir(2) atoms. All Li(1)-Li(1) bond lengths are 2.80 Å. There are a spread of Li(1)-Ir(1) bond distances ranging from 2.52-3.08 Å. There are a spread of Li(1)-Ir(2) bond distances ranging from 2.76-3.27 Å. Re(1) is bonded in a 8-coordinate geometry to four equivalent Ir(1) and four equivalent Ir(2) atoms. There are a spread of Re(1)-Ir(1) bond distances ranging from 2.10-2.74 Å. There are a spread of Re(1)-Ir(2) bond distances ranging from 2.10-2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent Re(1) atoms. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to four equivalent Li(1) and four equivalent Re(1) atoms.