data_Li2TaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.42
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   98.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaPd
_chemical_formula_sum   'Li2 Ta1 Pd1'
_cell_volume   65.09
_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  0.25  1.0
  Li  Li1  1  0.73  0.21  0.2  1.0
  Ta  Ta3  1  0.99  0.21  0.79  1.0
  Pd  Pd2  1  0.23  0.0  0.85  1.0

data_Li2TaPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.42
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   98.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaPd
_chemical_formula_sum   'Li2 Ta1 Pd1'
_cell_volume   65.09
_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  0.25  1.0
  Li  Li1  1  0.73  0.21  0.2  1.0
  Ta  Ta2  1  0.99  0.21  0.79  1.0
  Pd  Pd3  1  0.23  0.0  0.85  1.0

Li Li Ta Pd
Li Li Ta Pd 0 1 o o o 2 3 + o o 