data_[Cd4In4I4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2956]
_cell_length_b [8.1093]
_cell_length_c [10.7074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdInIBr4]
_chemical_formula_sum '[Cd4 In4 I4 Br16]'
_cell_volume [1398.4890]
_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  0.0988  0.0000  0.0991  1.0
  In  In1  4  0.1231  0.5000  0.2741  1.0
  I  I2  4  0.0602  0.0000  0.8318  1.0
  Br  Br3  8  0.2013  0.2530  0.1776  1.0
  Br  Br4  4  0.0261  0.5000  0.8152  1.0
  Br  Br5  4  0.1689  0.5000  0.5054  1.0
]