data_LiTiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   4.37
_cell_angle_alpha   114.7
_cell_angle_beta   114.7
_cell_angle_gamma   35.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiTc2
_chemical_formula_sum   'Li1 Ti1 Tc2'
_cell_volume   57.94
_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  0.85  0.0  0.96  1.0
  Tc  Tc1  1  0.79  0.0  0.0  1.0
  Tc  Tc2  1  0.9  0.0  0.92  1.0

data_LiTiTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.37
_cell_length_c   5.04
_cell_angle_alpha   114.7
_cell_angle_beta   107.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiTc2
_chemical_formula_sum   'Li1 Ti1 Tc2'
_cell_volume   57.94
_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  0.96  0.85  1.0
  Tc  Tc2  1  0.0  0.0  0.79  1.0
  Tc  Tc3  1  0.0  0.92  0.9  1.0

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