data_Na2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2PdBr
_chemical_formula_sum   'Na2 Pd1 Br1'
_cell_volume   94.98
_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  0.62  0.0  0.32  1.0
  Na  Na2  1  0.0  0.0  0.62  1.0
  Pd  Pd3  1  0.62  0.0  0.63  1.0
  Br  Br0  1  0.0  0.0  0.25  1.0

data_Na2PdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2PdBr
_chemical_formula_sum   'Na2 Pd1 Br1'
_cell_volume   94.98
_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  0.62  1.0
  Na  Na1  1  0.62  0.0  0.32  1.0
  Pd  Pd2  1  0.62  0.0  0.63  1.0
  Br  Br3  1  0.0  0.0  0.25  1.0

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