data_Li2ZrTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.33
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   99.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrTc
_chemical_formula_sum   'Li2 Zr1 Tc1'
_cell_volume   68.45
_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  0.16  0.16  1.0
  Li  Li1  1  0.85  0.0  0.47  1.0
  Zr  Zr3  1  0.05  0.0  0.18  1.0
  Tc  Tc2  1  0.95  0.16  0.88  1.0

data_Li2ZrTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.33
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   99.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrTc
_chemical_formula_sum   'Li2 Zr1 Tc1'
_cell_volume   68.45
_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  0.16  0.16  1.0
  Li  Li1  1  0.85  0.0  0.47  1.0
  Zr  Zr2  1  0.05  0.0  0.18  1.0
  Tc  Tc3  1  0.95  0.16  0.88  1.0

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