data_Na2Pd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   8.76
_cell_angle_alpha   155.64
_cell_angle_beta   155.64
_cell_angle_gamma   34.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Pd2Br
_chemical_formula_sum   'Na2 Pd2 Br1'
_cell_volume   114.46
_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  0.08  1.0
  Na  Na2  1  0.0  0.0  0.65  1.0
  Pd  Pd3  1  0.0  0.85  0.18  1.0
  Pd  Pd4  1  0.85  0.0  0.18  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Na2Pd2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2Pd2Br
_chemical_formula_sum   'Na4 Pd4 Br2'
_cell_volume   228.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.08  0.0  0.08  1.0
  Na  Na1  2  0.15  0.5  0.65  1.0
  Pd  Pd2  4  0.26  0.08  0.33  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Na Na Pd Pd Br
Na Na Pd Pd Br 0 4 o o o 0 1 o o - 1 2 o o + 1 2 o - o 1 3 - o o 1 3 o o + 1 1 + o + 1 1 o + + 1 4 o o + 2 3 - + o 