data_NaMg2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.37
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   93.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2Pd
_chemical_formula_sum   'Na1 Mg2 Pd1'
_cell_volume   84.85
_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  Na2  1  0.0  0.0  0.0  1.0
  Mg  Mg0  1  0.36  0.69  0.42  1.0
  Mg  Mg1  1  0.42  0.69  0.45  1.0
  Pd  Pd3  1  0.79  0.0  0.93  1.0

data_NaMg2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.37
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   93.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2Pd
_chemical_formula_sum   'Na1 Mg2 Pd1'
_cell_volume   84.85
_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
  Mg  Mg1  1  0.36  0.69  0.42  1.0
  Mg  Mg2  1  0.42  0.69  0.45  1.0
  Pd  Pd3  1  0.79  0.0  0.93  1.0

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