data_Y2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   138.5
_cell_angle_beta   138.5
_cell_angle_gamma   60.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2IrPd
_chemical_formula_sum   'Y2 Ir1 Pd1'
_cell_volume   84.26
_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  Y2  1  0.0  0.05  0.5  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.05  0.0  0.5  1.0
  Pd  Pd1  1  0.0  0.0  0.01  1.0

data_Y2IrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   5.79
_cell_angle_alpha   110.75
_cell_angle_beta   110.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2IrPd
_chemical_formula_sum   'Y2 Ir1 Pd1'
_cell_volume   84.26
_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  0.0  0.0  0.0  1.0
  Y  Y1  1  0.45  0.5  0.45  1.0
  Pd  Pd2  1  0.01  0.01  0.01  1.0
  Ir  Ir3  1  0.5  0.45  0.45  1.0

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