data_BaLi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   129.34
_cell_angle_beta   129.34
_cell_angle_gamma   74.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Ir
_chemical_formula_sum   'Ba1 Li2 Ir1'
_cell_volume   88.39
_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
  Ba  Ba0  1  0.0  0.0  0.25  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Li  Li3  1  0.28  0.0  0.12  1.0
  Ir  Ir1  1  0.0  0.28  0.12  1.0

data_BaLi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.33
_cell_angle_alpha   115.33
_cell_angle_beta   115.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Ir
_chemical_formula_sum   'Ba1 Li2 Ir1'
_cell_volume   88.39
_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
  Ba  Ba0  1  0.75  0.0  0.75  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.88  0.0  0.16  1.0
  Ir  Ir3  1  0.16  0.28  0.16  1.0

Ba Li Li Ir
Ba Li Li Ir 0 1 o o o 1 3 o o o 1 2 o o o 
Li2BaIr is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li2BaIr cluster. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Li(2), one Ba(1), and one Ir(1) atom. The Li(1)-Li(2) bond length is 1.20 Å. The Li(1)-Ba(1) bond length is 1.31 Å. The Li(1)-Ir(1) bond length is 1.20 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Li(1) and one Ir(1) atom. The Li(2)-Ir(1) bond length is 1.82 Å. Ba(1) is bonded in a distorted single-bond geometry to one Li(1) atom. Ir(1) is bonded in a single-bond geometry to one Li(1) and one Li(2) atom.