data_Y2SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.47
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   98.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2SiPd
_chemical_formula_sum   'Y2 Si1 Pd1'
_cell_volume   84.16
_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  0.57  0.73  0.7  1.0
  Y  Y3  1  0.97  0.73  0.2  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.51  0.0  0.45  1.0

data_Y2SiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.52
_cell_length_c   6.97
_cell_angle_alpha   98.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2SiPd
_chemical_formula_sum   'Y2 Si1 Pd1'
_cell_volume   84.16
_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  0.27  0.03  0.8  1.0
  Y  Y1  1  0.27  0.43  0.3  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.49  0.55  1.0

Y Y Si Pd
Y Y Si Pd 0 3 o + o 1 2 + + o 