data_Li3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   117.78
_cell_angle_beta   117.78
_cell_angle_gamma   117.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ta
_chemical_formula_sum   'Li3 Ta1'
_cell_volume   70.55
_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  0.44  0.59  0.86  1.0
  Li  Li1  1  0.56  0.59  0.86  1.0
  Li  Li2  1  0.0  0.81  0.86  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0

data_Li3Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   117.78
_cell_angle_beta   98.66
_cell_angle_gamma   98.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ta
_chemical_formula_sum   'Li3 Ta1'
_cell_volume   70.55
_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  0.86  0.29  0.26  1.0
  Li  Li1  1  0.86  0.42  0.26  1.0
  Li  Li2  1  0.86  0.86  0.04  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0

Li Li Li Ta
Li Li Li Ta 0 1 o o o 2 3 o + + 
Li3Ta crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li3Ta cluster. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Li(2) atom. The Li(1)-Li(2) bond length is 0.71 Å. In the second Li site, Li(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Ta(1) atom. The Li(2)-Ta(1) bond length is 1.79 Å. In the third Li site, Li(3) is bonded in a single-bond geometry to one Ta(1) atom. The Li(3)-Ta(1) bond length is 0.99 Å. Ta(1) is bonded in a 1-coordinate geometry to one Li(2) and one Li(3) atom.