data_[Cd12Bi2As4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9167]
_cell_length_b [8.7337]
_cell_length_c [7.2111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cd6Bi(AsI)2]
_chemical_formula_sum '[Cd12 Bi2 As4 I4]'
_cell_volume [750.0195]
_cell_formula_units_Z [2]
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  8  0.0386  0.2752  0.8187  1
  Cd  Cd1  4  0.2471  0.5000  0.5179  1
  Bi  Bi2  2  0.0000  0.5000  0.5000  1
  As  As3  4  0.0609  0.0000  0.6406  1
  I  I4  4  0.2376  0.0000  0.0776  1
]