data_Li2TaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   2.91
_cell_angle_alpha   104.5
_cell_angle_beta   104.5
_cell_angle_gamma   124.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaIr
_chemical_formula_sum   'Li2 Ta1 Ir1'
_cell_volume   63.75
_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  0.53  0.53  0.23  1.0
  Li  Li2  1  0.53  0.47  0.23  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.62  0.0  0.0  1.0

data_Li2TaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.43
_cell_length_c   5.6
_cell_angle_alpha   112.93
_cell_angle_beta   104.5
_cell_angle_gamma   91.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaIr
_chemical_formula_sum   'Li2 Ta1 Ir1'
_cell_volume   63.75
_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  0.7  0.47  0.01  1.0
  Li  Li1  1  0.76  0.53  0.06  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.62  1.0

Li Li Ta Ir
Li2TaIr crystallizes in the triclinic P1 space group. 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 Ta(1), and two equivalent Ir(1) atoms. The Li(1)-Li(2) bond length is 0.30 Å. The Li(1)-Ta(1) bond length is 2.28 Å. Both Li(1)-Ir(1) bond lengths are 2.70 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(1), one Ta(1), and one Ir(1) atom. The Li(2)-Ta(1) bond length is 2.37 Å. The Li(2)-Ir(1) bond length is 2.91 Å. Ta(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Ir(1) atom. The Ta(1)-Ir(1) bond length is 2.12 Å. Ir(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Ta(1) atom.