data_NaH2Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   2.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaH2Pd3
_chemical_formula_sum   'Na1 H2 Pd3'
_cell_volume   71.16
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.86  0.15  0.0  1.0
  H  H2  1  0.86  0.85  0.0  1.0
  Pd  Pd3  1  0.86  0.0  0.0  1.0
  Pd  Pd4  1  0.43  0.18  0.42  1.0
  Pd  Pd5  1  0.43  0.82  0.42  1.0

data_NaH2Pd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   113.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaH2Pd3
_chemical_formula_sum   'Na1 H2 Pd3'
_cell_volume   71.16
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  H  H1  1  -0.0  0.86  0.85  1.0
  H  H2  1  -0.0  0.86  0.15  1.0
  Pd  Pd3  1  0.0  0.86  0.0  1.0
  Pd  Pd4  1  0.42  0.43  0.18  1.0
  Pd  Pd5  1  0.42  0.43  0.82  1.0

Na H H Pd Pd Pd
Na H H Pd Pd Pd 0 2 - - o 0 3 - o o 1 3 o o o 2 3 o + o 4 5 o - o 