data_[Pd4I2Br6]
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 [P-3m1]
_cell_length_a [7.9055]
_cell_length_b [7.9055]
_cell_length_c [6.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pd2IBr3]
_chemical_formula_sum '[Pd4 I2 Br6]'
_cell_volume [362.0317]
_cell_formula_units_Z [2]
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  3  0.0000  0.5000  0.0000  1
  Pd  Pd1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.3333  0.6667  0.7584  1
  Br  Br3  6  0.1668  0.8332  0.2141  1
]