data_BaLiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   5.04
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   101.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiTc2
_chemical_formula_sum   'Ba1 Li1 Tc2'
_cell_volume   87.5
_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
  Ba  Ba0  1  0.97  0.0  0.83  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.02  0.52  0.41  1.0
  Tc  Tc3  1  0.93  0.52  0.25  1.0

data_BaLiTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.04
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   101.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiTc2
_chemical_formula_sum   'Ba1 Li1 Tc2'
_cell_volume   87.5
_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
  Ba  Ba0  1  0.97  0.0  0.83  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.02  0.52  0.41  1.0
  Tc  Tc3  1  0.93  0.52  0.25  1.0

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