data_[Pd1I3Br1]
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 [P1]
_cell_length_a [6.1996]
_cell_length_b [8.0429]
_cell_length_c [16.7940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [106.1021]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PdI3Br]
_chemical_formula_sum '[Pd1 I3 Br1]'
_cell_volume [804.5357]
_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
[
  Pd  Pd0  1  0.3830  0.8455  0.4992  1
  I  I1  1  0.0491  0.5888  0.5448  1
  I  I2  1  0.2056  0.0832  0.4482  1
  I  I3  1  0.5528  0.6034  0.5551  1
  Br  Br4  1  0.7046  0.0816  0.4527  1
]