data_Li2TcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   3.98
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TcIr
_chemical_formula_sum   'Li2 Tc1 Ir1'
_cell_volume   58.77
_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  Li1  1  0.0  0.0  0.07  1.0
  Li  Li2  1  0.35  0.99  0.26  1.0
  Tc  Tc3  1  0.0  0.0  0.96  1.0
  Ir  Ir0  1  0.35  0.99  0.91  1.0

data_Li2TcIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.7
_cell_length_b   3.98
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2TcIr
_chemical_formula_sum   'Li2 Tc1 Ir1'
_cell_volume   58.77
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.07  1.0
  Li  Li1  1  0.35  0.0  0.26  1.0
  Tc  Tc2  1  0.0  0.0  0.96  1.0
  Ir  Ir3  1  0.35  0.0  0.91  1.0

Li Li Tc Ir
Li Li Tc Ir 0 2 o o - 0 1 o - o 2 3 o - o 