data_[Cd1Fe2I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Fe  1.8300  1.4000  0.8525
  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 [6.8795]
_cell_length_b [6.8795]
_cell_length_c [10.8098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CdFe2(IBr3)2]
_chemical_formula_sum '[Cd1 Fe2 I2 Br6]'
_cell_volume [443.0595]
_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
[
  Cd  Cd0  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  2  0.3333  0.6667  0.2207  1.0
  I  I2  2  0.3333  0.6667  0.4511  1.0
  Br  Br3  6  0.0016  0.3335  0.1544  1.0
]