data_[Fe2Pd1I6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  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-3]
_cell_length_a [7.1471]
_cell_length_b [7.1471]
_cell_length_c [9.9416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Fe2Pd(I3Br)2]
_chemical_formula_sum '[Fe2 Pd1 I6 Br2]'
_cell_volume [439.7894]
_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
[
  Fe  Fe0  2  0.3333  0.6667  0.7504  1
  Pd  Pd1  1  0.0000  0.0000  0.0000  1
  I  I2  6  0.0013  0.6834  0.8328  1
  Br  Br3  2  0.3333  0.6667  0.5204  1
]