data_Li2TiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   4.1
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   103.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiPd
_chemical_formula_sum   'Li2 Ti1 Pd1'
_cell_volume   64.42
_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  0.95  0.05  0.22  1.0
  Li  Li1  1  0.64  0.0  0.32  1.0
  Ti  Ti3  1  0.61  0.0  0.94  1.0
  Pd  Pd2  1  0.91  0.05  0.95  1.0

data_Li2TiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.1
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   103.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiPd
_chemical_formula_sum   'Li2 Ti1 Pd1'
_cell_volume   64.42
_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  0.64  0.0  0.32  1.0
  Li  Li1  1  0.95  0.05  0.22  1.0
  Ti  Ti2  1  0.61  0.0  0.94  1.0
  Pd  Pd3  1  0.91  0.05  0.95  1.0

Li Li Ti Pd
Li Li Ti Pd 0 1 o o o 2 3 o o o 