data_[Cd4I4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8665]
_cell_length_b [26.7996]
_cell_length_c [7.1558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdIBr4]
_chemical_formula_sum '[Cd4 I4 Br16]'
_cell_volume [1118.6696]
_cell_formula_units_Z [4]
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  4  0.0000  0.4998  0.7500  1
  I  I1  4  0.0000  0.2119  0.7500  1
  Br  Br2  8  0.1722  0.3161  0.9886  1
  Br  Br3  8  0.2321  0.4466  0.5196  1
]