data_Li2TiTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiTc
_chemical_formula_sum   'Li2 Ti1 Tc1'
_cell_volume   67.37
_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  0.56  0.0  0.04  1.0
  Li  Li1  1  0.0  0.0  0.71  1.0
  Ti  Ti3  1  0.0  0.0  0.61  1.0
  Tc  Tc2  1  0.56  0.0  0.5  1.0

data_Li2TiTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiTc
_chemical_formula_sum   'Li2 Ti1 Tc1'
_cell_volume   67.37
_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  0.71  1.0
  Li  Li1  1  0.56  0.0  0.04  1.0
  Ti  Ti2  1  0.0  0.0  0.61  1.0
  Tc  Tc3  1  0.56  0.0  0.5  1.0

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