data_[Ba12Al3Cd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9678]
_cell_length_b [5.9678]
_cell_length_c [29.3259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4AlCd2]
_chemical_formula_sum '[Ba12 Al3 Cd6]'
_cell_volume [904.5101]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1223  1
  Ba  Ba1  6  0.0000  0.0000  0.3732  1
  Al  Al2  3  0.0000  0.0000  0.0000  1
  Cd  Cd3  6  0.0000  0.0000  0.2513  1
]