data_LiTiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiIr2
_chemical_formula_sum   'Li1 Ti1 Ir2'
_cell_volume   62.13
_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  Li2  1  0.0  0.0  0.9  1.0
  Ti  Ti3  1  0.42  0.0  0.17  1.0
  Ir  Ir0  1  0.0  0.0  0.06  1.0
  Ir  Ir1  1  0.42  0.0  0.06  1.0

data_LiTiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiIr2
_chemical_formula_sum   'Li1 Ti1 Ir2'
_cell_volume   62.13
_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  0.9  1.0
  Ti  Ti1  1  0.42  0.0  0.17  1.0
  Ir  Ir2  1  0.0  0.0  0.06  1.0
  Ir  Ir3  1  0.42  0.0  0.06  1.0

Li Ti Ir Ir
Li Ti Ir Ir 0 2 o o + 1 3 o o o 2 3 o o o 