data_LiTiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiTc2
_chemical_formula_sum   'Li1 Ti1 Tc2'
_cell_volume   59.31
_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  0.0  0.0  0.37  1.0
  Tc  Tc1  1  0.52  0.0  0.27  1.0
  Tc  Tc2  1  0.52  0.0  0.47  1.0

data_LiTiTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiTc2
_chemical_formula_sum   'Li1 Ti1 Tc2'
_cell_volume   59.31
_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  0.0  0.0  0.37  1.0
  Tc  Tc2  1  0.52  0.0  0.27  1.0
  Tc  Tc3  1  0.52  0.0  0.47  1.0

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