data_[Pd4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2394]
_cell_length_b [7.4776]
_cell_length_c [8.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PdBr4]
_chemical_formula_sum '[Pd4 Br16]'
_cell_volume [643.7720]
_cell_formula_units_Z [4]
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
[
  Pd  Pd0  4  0.2466  0.0766  0.3776  1
  Br  Br1  4  0.0583  0.1653  0.1909  1
  Br  Br2  4  0.1665  0.7083  0.9671  1
  Br  Br3  4  0.3318  0.1234  0.8432  1
  Br  Br4  4  0.4307  0.5651  0.7599  1
]