data_LiTa2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86
_cell_length_b   9.86
_cell_length_c   9.86
_cell_angle_alpha   17.95
_cell_angle_beta   17.95
_cell_angle_gamma   17.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Te
_chemical_formula_sum   'Li1 Ta2 Te1'
_cell_volume   79.41
_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  0.0  0.92  1.0
  Ta  Ta2  1  0.0  0.0  0.17  1.0
  Te  Te3  1  0.0  0.0  0.55  1.0

data_LiTa2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.08
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   100.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTa2Te
_chemical_formula_sum   'Li2 Ta4 Te2'
_cell_volume   158.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.83  1.0
  Ta  Ta2  2  0.0  0.0  0.08  1.0
  Te  Te3  2  0.0  0.0  0.45  1.0

Li Ta Ta Te
LiTa2Te crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted linear geometry to one Ta(1) and one Ta(2) atom. The Li(1)-Ta(1) bond length is 0.80 Å. The Li(1)-Ta(2) bond length is 1.69 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) and one Te(1) atom. The Ta(1)-Te(1) bond length is 3.68 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one Li(1) and one Te(1) atom. The Ta(2)-Te(1) bond length is 3.68 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Ta(1); one Ta(2); and six Te(1,1) atoms to form a mixture of edge and corner-sharing TeTa2Te6 hexagonal bipyramids. All Te(1)-Te(1,1) bond lengths are 3.08 Å. In the second Te site, Te(1) is bonded to one Ta(1); one Ta(2); and six Te(1,1) atoms to form a mixture of edge and corner-sharing TeTa2Te6 hexagonal bipyramids. The Te(1)-Ta(1) bond length is 3.68 Å. The Te(1)-Ta(2) bond length is 3.68 Å. Both Te(1)-Te(1) bond lengths are 3.08 Å.