data_[Pd4I6Br2]
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/m]
_cell_length_a [7.3013]
_cell_length_b [22.2813]
_cell_length_c [7.7530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pd2I3Br]
_chemical_formula_sum '[Pd4 I6 Br2]'
_cell_volume [1258.3820]
_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  4  0.4972  0.4358  0.3097  1
  I  I1  2  0.1950  0.5000  0.2315  1
  I  I2  2  0.5000  0.3366  0.5000  1
  I  I3  2  0.5000  0.3811  0.0000  1
  Br  Br4  2  0.2119  0.5000  0.7138  1
]