data_Li3Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   117.67
_cell_angle_beta   117.67
_cell_angle_gamma   117.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Tc
_chemical_formula_sum   'Li3 Tc1'
_cell_volume   59.21
_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  0.28  0.68  0.82  1.0
  Li  Li1  1  0.72  0.68  0.82  1.0
  Li  Li2  1  0.0  0.63  0.82  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_Li3Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.46
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   117.67
_cell_angle_beta   98.86
_cell_angle_gamma   98.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Tc
_chemical_formula_sum   'Li3 Tc1'
_cell_volume   59.21
_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  0.82  0.1  0.14  1.0
  Li  Li1  1  0.82  0.54  0.14  1.0
  Li  Li2  1  0.82  0.82  0.19  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

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