data_LiTlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlTe2
_chemical_formula_sum   'Li1 Tl1 Te2'
_cell_volume   116.57
_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
  Tl  Tl3  1  0.99  0.99  0.0  1.0
  Te  Te1  1  0.0  0.99  0.63  1.0
  Te  Te2  1  0.99  0.0  0.63  1.0

data_LiTlTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTlTe2
_chemical_formula_sum   'Li2 Tl2 Te4'
_cell_volume   233.14
_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
  Tl  Tl1  2  0.49  0.5  0.0  1.0
  Te  Te2  4  0.49  0.49  0.63  1.0

Li Tl Te Te
Li Tl Te Te 0 1 - - o 2 3 - + o 