data_LiIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   2.74
_cell_angle_alpha   104.4
_cell_angle_beta   104.4
_cell_angle_gamma   119.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Se
_chemical_formula_sum   'Li1 Ir2 Se1'
_cell_volume   60.27
_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
  Ir  Ir0  1  0.35  0.66  0.0  1.0
  Ir  Ir1  1  0.35  0.34  0.0  1.0
  Se  Se3  1  0.71  0.0  0.0  1.0

data_LiIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.7
_cell_length_c   5.4
_cell_angle_alpha   115.63
_cell_angle_beta   104.4
_cell_angle_gamma   90.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Se
_chemical_formula_sum   'Li1 Ir2 Se1'
_cell_volume   60.27
_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  Li0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.34  0.34  0.69  1.0
  Ir  Ir2  1  0.66  0.66  0.02  1.0
  Se  Se3  1  -0.0  0.0  0.71  1.0

Li Ir Ir Se
LiIr2Se crystallizes in the triclinic P1 space group. Li(1) is bonded in a 2-coordinate geometry to one Ir(1), one Ir(2), and one Se(1) atom. The Li(1)-Ir(1) bond length is 3.22 Å. The Li(1)-Ir(2) bond length is 1.87 Å. The Li(1)-Se(1) bond length is 1.57 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to one Li(1), one Ir(2), and two equivalent Se(1) atoms. The Ir(1)-Ir(2) bond length is 1.78 Å. There is one shorter (1.87 Å) and one longer (2.44 Å) Ir(1)-Se(1) bond length. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to one Li(1) and one Ir(1) atom. Se(1) is bonded in a distorted single-bond geometry to one Li(1) and two equivalent Ir(1) atoms.