data_[Ba6Al6Zn16]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4518]
_cell_length_b [10.9721]
_cell_length_c [13.0798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3Al3Zn8]
_chemical_formula_sum '[Ba6 Al6 Zn16]'
_cell_volume [638.8925]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.2121  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5000  1.0
  Al  Al2  4  0.0000  0.1846  0.0000  1.0
  Al  Al3  2  0.0000  0.5000  0.5000  1.0
  Zn  Zn4  8  0.0000  0.2914  0.3827  1.0
  Zn  Zn5  8  0.0000  0.3178  0.1723  1.0
]