data_LiTa2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Ti
_chemical_formula_sum   'Li1 Ta2 Ti1'
_cell_volume   71.57
_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  0.6  0.0  0.59  1.0
  Ta  Ta2  1  0.6  0.0  0.3  1.0
  Ti  Ti3  1  0.0  0.0  0.95  1.0

data_LiTa2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Ti
_chemical_formula_sum   'Li1 Ta2 Ti1'
_cell_volume   71.57
_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  0.6  0.0  0.3  1.0
  Ta  Ta2  1  0.6  0.0  0.59  1.0
  Ti  Ti3  1  0.0  0.0  0.95  1.0

Li Ta Ta Ti
Li Ta Ta Ti 0 3 o o - 0 2 o o o 0 2 - o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o o o 2 2 + + o 2 2 o + o 2 2 + o o 
LiTiTa2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a single-bond geometry to one Ti(1) and two equivalent Ta(2) atoms. The Li(1)-Ti(1) bond length is 0.54 Å. There is one shorter (3.14 Å) and one longer (3.38 Å) Li(1)-Ta(2) bond length. Ti(1) is bonded in a single-bond geometry to one Li(1) and two equivalent Ta(1) atoms. There is one shorter (3.65 Å) and one longer (3.86 Å) Ti(1)-Ta(1) bond length. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 9-coordinate geometry to two equivalent Ti(1), one Ta(2), and six equivalent Ta(1) atoms. The Ta(1)-Ta(2) bond length is 2.93 Å. There are four shorter (2.77 Å) and two longer (3.21 Å) Ta(1)-Ta(1) bond lengths. In the second Ta site, Ta(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one Ta(1), and six equivalent Ta(2) atoms. There are four shorter (2.77 Å) and two longer (3.21 Å) Ta(2)-Ta(2) bond lengths.