data_Na2ScPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   5.69
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   94.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScPd
_chemical_formula_sum   'Na2 Sc1 Pd1'
_cell_volume   88.29
_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
  Na  Na0  1  0.62  0.84  0.49  1.0
  Na  Na1  1  0.26  0.84  0.28  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.44  0.0  0.39  1.0

data_Na2ScPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.78
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScPd
_chemical_formula_sum   'Na2 Sc1 Pd1'
_cell_volume   88.29
_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
  Na  Na0  1  0.38  0.51  0.16  1.0
  Na  Na1  1  0.74  0.72  0.16  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.56  0.61  0.0  1.0

Na Na Sc Pd
Na Na Sc Pd 0 3 o + o 1 3 o + o 1 2 o + o 