data_YIrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.51
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   103.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YIrPd2
_chemical_formula_sum   'Y1 Ir1 Pd2'
_cell_volume   72.54
_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
  Y  Y3  1  0.9  0.0  0.84  1.0
  Ir  Ir0  1  0.31  0.26  0.74  1.0
  Pd  Pd1  1  0.52  0.0  0.18  1.0
  Pd  Pd2  1  0.16  0.26  0.92  1.0

data_YIrPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.51
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   103.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YIrPd2
_chemical_formula_sum   'Y1 Ir1 Pd2'
_cell_volume   72.54
_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
  Y  Y0  1  0.9  0.0  0.84  1.0
  Pd  Pd1  1  0.16  0.26  0.92  1.0
  Ir  Ir2  1  0.31  0.26  0.74  1.0
  Pd  Pd3  1  0.52  0.0  0.18  1.0

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