data_Li2TiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiTe
_chemical_formula_sum   'Li2 Ti1 Te1'
_cell_volume   79.09
_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  0.9  0.9  0.42  1.0
  Li  Li1  1  0.9  0.9  0.07  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.0  0.75  1.0

data_Li2TiTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TiTe
_chemical_formula_sum   'Li4 Ti2 Te2'
_cell_volume   158.19
_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  0.4  0.5  0.07  1.0
  Li  Li1  2  0.4  0.5  0.42  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Te  Te3  2  0.0  0.0  0.75  1.0

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