data_Li2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   2.62
_cell_angle_alpha   103.72
_cell_angle_beta   103.72
_cell_angle_gamma   115.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2IrPd
_chemical_formula_sum   'Li2 Ir1 Pd1'
_cell_volume   55.32
_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  0.78  0.83  0.17  1.0
  Li  Li2  1  0.78  0.17  0.17  1.0
  Ir  Ir0  1  0.72  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Li2IrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.88
_cell_length_c   5.12
_cell_angle_alpha   117.85
_cell_angle_beta   103.72
_cell_angle_gamma   92.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2IrPd
_chemical_formula_sum   'Li2 Ir1 Pd1'
_cell_volume   55.32
_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  0.01  0.83  0.61  1.0
  Li  Li1  1  0.34  0.17  0.94  1.0
  Ir  Ir2  1  -0.0  0.0  0.72  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Li Li Ir Pd