data_LiTiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.52
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiTe2
_chemical_formula_sum   'Li1 Ti1 Te2'
_cell_volume   90.37
_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
  Ti  Ti3  1  0.37  0.0  0.68  1.0
  Te  Te1  1  0.08  0.76  0.02  1.0
  Te  Te2  1  0.15  0.76  0.34  1.0

data_LiTiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.52
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiTe2
_chemical_formula_sum   'Li1 Ti1 Te2'
_cell_volume   90.37
_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
  Ti  Ti1  1  0.37  0.0  0.68  1.0
  Te  Te2  1  0.08  0.76  0.02  1.0
  Te  Te3  1  0.15  0.76  0.34  1.0

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