data_Na2GePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.73
_cell_angle_alpha   111.81
_cell_angle_beta   111.81
_cell_angle_gamma   57.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GePd
_chemical_formula_sum   'Na2 Ge1 Pd1'
_cell_volume   86.82
_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  0.04  0.0  0.23  1.0
  Na  Na2  1  0.07  0.0  0.69  1.0
  Ge  Ge0  1  0.25  0.0  0.91  1.0
  Pd  Pd3  1  0.67  0.0  0.95  1.0

data_Na2GePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.45
_cell_length_c   5.73
_cell_angle_alpha   111.81
_cell_angle_beta   90.0
_cell_angle_gamma   118.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GePd
_chemical_formula_sum   'Na2 Ge1 Pd1'
_cell_volume   86.82
_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  0.0  0.93  0.31  1.0
  Na  Na1  1  0.0  0.96  0.77  1.0
  Ge  Ge2  1  0.0  0.75  0.09  1.0
  Pd  Pd3  1  0.0  0.33  0.05  1.0

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