data_LaIrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.12
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIrPd2
_chemical_formula_sum   'La1 Ir1 Pd2'
_cell_volume   74.72
_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
  La  La1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.98  1.0
  Pd  Pd2  1  0.52  0.06  0.66  1.0
  Pd  Pd3  1  0.52  0.06  0.3  1.0

data_LaIrPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.12
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIrPd2
_chemical_formula_sum   'La1 Ir1 Pd2'
_cell_volume   74.72
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.98  1.0
  Pd  Pd2  1  0.52  0.06  0.3  1.0
  Pd  Pd3  1  0.52  0.06  0.66  1.0

La Ir Pd Pd
La Ir Pd Pd 0 1 o o - 0 2 o o - 0 2 - o - 0 3 o o o 0 3 - o o 1 2 o o o 1 2 - o o 1 3 o o + 1 3 - o + 2 3 o o o 