data_NaPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   5.17
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPd2Br
_chemical_formula_sum   'Na1 Pd2 Br1'
_cell_volume   78.94
_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  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.92  0.59  0.11  1.0
  Pd  Pd3  1  0.57  0.59  0.27  1.0
  Br  Br0  1  0.74  0.0  0.19  1.0

data_NaPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.38
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPd2Br
_chemical_formula_sum   'Na1 Pd2 Br1'
_cell_volume   78.94
_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
  Pd  Pd1  1  0.08  0.89  0.41  1.0
  Pd  Pd2  1  0.43  0.73  0.41  1.0
  Br  Br3  1  0.26  0.81  0.0  1.0

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