data_Li2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   148.56
_cell_angle_beta   125.25
_cell_angle_gamma   64.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2IrPd
_chemical_formula_sum   'Li2 Ir1 Pd1'
_cell_volume   55.79
_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  0.38  0.0  0.15  1.0
  Li  Li2  1  0.0  0.34  0.16  1.0
  Ir  Ir0  1  0.0  0.0  0.31  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   2.76
_cell_length_b   4.69
_cell_length_c   5.1
_cell_angle_alpha   117.37
_cell_angle_beta   105.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2IrPd
_chemical_formula_sum   'Li2 Ir1 Pd1'
_cell_volume   55.79
_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  0.15  0.77  1.0
  Li  Li1  1  0.66  0.82  0.82  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.31  0.31  1.0

Li Li Ir Pd
Li Li Ir Pd 0 3 o o o 1 3 o o o 2 3 o o o 