data_LiLaTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaTe2
_chemical_formula_sum   'Li1 La1 Te2'
_cell_volume   113.2
_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  Li1  1  0.0  0.0  0.0  1.0
  La  La0  1  0.92  0.92  0.92  1.0
  Te  Te2  1  0.76  0.76  0.76  1.0
  Te  Te3  1  0.84  0.84  0.84  1.0

data_LiLaTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   13.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiLaTe2
_chemical_formula_sum   'Li3 La3 Te6'
_cell_volume   339.6
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.08  1.0
  Te  Te2  3  0.0  0.0  0.16  1.0
  Te  Te3  3  0.0  0.0  0.24  1.0

Li La Te Te
Li La Te Te 0 1 - - - 1 3 o o o 2 3 o o o 
LiLaTe2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one La(1) and three equivalent Te(1) atoms. The Li(1)-La(1) bond length is 1.07 Å. All Li(1)-Te(1) bond lengths are 3.37 Å. La(1) is bonded in a linear geometry to one Li(1) and one Te(2) atom. The La(1)-Te(2) bond length is 1.07 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Li(1) and one Te(2) atom to form distorted corner-sharing TeLi3Te tetrahedra. The Te(1)-Te(2) bond length is 1.07 Å. In the second Te site, Te(2) is bonded in a distorted linear geometry to one La(1) and one Te(1) atom.