data_[Pd4I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.6050]
_cell_length_b [8.8722]
_cell_length_c [12.0406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [PdIBr3]
_chemical_formula_sum '[Pd4 I4 Br12]'
_cell_volume [812.3761]
_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  0.0682  0.3446  0.1072  1.0
  I  I1  4  0.0343  0.0251  0.1240  1.0
  Br  Br2  4  0.0783  0.3451  0.5789  1.0
  Br  Br3  4  0.2204  0.3703  0.2909  1.0
  Br  Br4  4  0.3611  0.3207  0.0253  1.0
]