data_Na2GePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GePd
_chemical_formula_sum   'Na2 Ge1 Pd1'
_cell_volume   80.46
_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  Na1  1  0.96  0.96  0.35  1.0
  Na  Na2  1  0.96  0.96  0.88  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.61  1.0

data_Na2GePd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2GePd
_chemical_formula_sum   'Na4 Ge2 Pd2'
_cell_volume   160.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.46  0.5  0.35  1.0
  Na  Na1  2  0.46  0.5  0.88  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.0  0.0  0.61  1.0

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