data_[Ba12Cd4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6050]
_cell_length_b [14.8132]
_cell_length_c [9.1172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3CdI2]
_chemical_formula_sum '[Ba12 Cd4 I8]'
_cell_volume [1104.7709]
_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
[
  Ba  Ba0  8  0.2470  0.3278  0.7625  1
  Ba  Ba1  4  0.2304  0.5000  0.2295  1
  Cd  Cd2  4  0.0000  0.3303  0.0000  1
  I  I3  4  0.0000  0.1577  0.5000  1
  I  I4  2  0.0000  0.0000  0.0000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]