data_LiTa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.07
_cell_angle_alpha   103.37
_cell_angle_beta   103.37
_cell_angle_gamma   30.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Si
_chemical_formula_sum   'Li1 Ta2 Si1'
_cell_volume   68.2
_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  Ta2  1  0.52  0.0  0.31  1.0
  Ta  Ta3  1  0.37  0.0  0.61  1.0
  Si  Si1  1  0.45  0.0  0.46  1.0

data_LiTa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   5.07
_cell_length_c   5.24
_cell_angle_alpha   103.37
_cell_angle_beta   105.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Si
_chemical_formula_sum   'Li1 Ta2 Si1'
_cell_volume   68.2
_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  0.0  0.31  0.52  1.0
  Ta  Ta2  1  0.0  0.61  0.37  1.0
  Si  Si3  1  0.0  0.46  0.45  1.0

Li Ta Ta Si
LiTa2Si crystallizes in the triclinic P1 space group. Li(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), three equivalent Ta(1), three equivalent Ta(2), and one Si(1) atom. Both Li(1)-Li(1) bond lengths are 2.74 Å. There are a spread of Li(1)-Ta(1) bond distances ranging from 2.80-3.39 Å. There are a spread of Li(1)-Ta(2) bond distances ranging from 3.10-3.42 Å. The Li(1)-Si(1) bond length is 2.89 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to three equivalent Li(1) and one Si(1) atom. The Ta(1)-Si(1) bond length is 0.92 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to three equivalent Li(1) and one Si(1) atom. The Ta(2)-Si(1) bond length is 0.92 Å. Si(1) is bonded in a linear geometry to one Li(1), one Ta(1), and one Ta(2) atom.