data_NaMoPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.95
_cell_angle_alpha   100.35
_cell_angle_beta   100.35
_cell_angle_gamma   30.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMoPd2
_chemical_formula_sum   'Na1 Mo1 Pd2'
_cell_volume   65.79
_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  0.9  0.0  0.94  1.0
  Mo  Mo0  1  0.38  0.0  0.13  1.0
  Pd  Pd2  1  0.31  0.0  0.61  1.0
  Pd  Pd3  1  0.06  0.0  0.46  1.0

data_NaMoPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.95
_cell_length_c   5.17
_cell_angle_alpha   100.35
_cell_angle_beta   105.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMoPd2
_chemical_formula_sum   'Na1 Mo1 Pd2'
_cell_volume   65.79
_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  0.94  0.9  1.0
  Mo  Mo1  1  0.0  0.13  0.38  1.0
  Pd  Pd2  1  0.0  0.46  0.06  1.0
  Pd  Pd3  1  0.0  0.61  0.31  1.0

Na Mo Pd Pd
Na Mo Pd Pd 0 1 o o + 0 1 + o + 0 0 + - o 0 3 + o o 0 3 + o + 0 2 + o o 1 2 o o - 1 2 o o o 1 3 o o o 1 1 + - o 2 3 o o o 