data_LiTa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   141.2
_cell_angle_beta   129.35
_cell_angle_gamma   65.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Ir
_chemical_formula_sum   'Li1 Ta2 Ir1'
_cell_volume   64.45
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.19  0.02  1.0
  Ta  Ta3  1  0.7  0.0  0.29  1.0
  Ir  Ir0  1  0.0  0.0  0.31  1.0

data_LiTa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.39
_cell_length_c   5.13
_cell_angle_alpha   115.33
_cell_angle_beta   109.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Ir
_chemical_formula_sum   'Li1 Ta2 Ir1'
_cell_volume   64.45
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.41  0.71  0.41  1.0
  Ta  Ta2  1  0.98  0.17  0.17  1.0
  Ir  Ir3  1  0.69  0.69  0.69  1.0

Li Ta Ta Ir
Li Ta Ta Ir 0 1 o o o 0 3 o o o 2 3 + o o 
LiTa2Ir is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiTa2Ir cluster. Li(1) is bonded in a distorted bent 150 degrees geometry to one Ta(1) and one Ir(1) atom. The Li(1)-Ta(1) bond length is 0.91 Å. The Li(1)-Ir(1) bond length is 1.60 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to one Li(1) atom. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one Ir(1) atom. The Ta(2)-Ir(1) bond length is 1.45 Å. Ir(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Ta(2) atom.