data_[Ba6Al16Ag6]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5364]
_cell_length_b [11.7615]
_cell_length_c [12.9616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3Al8Ag3]
_chemical_formula_sum '[Ba6 Al16 Ag6]'
_cell_volume [691.5654]
_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  0.2056  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5000  1.0
  Al  Al2  8  0.0000  0.2972  0.3905  1.0
  Al  Al3  8  0.0000  0.3141  0.1850  1.0
  Ag  Ag4  4  0.0000  0.2250  0.0000  1.0
  Ag  Ag5  2  0.0000  0.5000  0.5000  1.0
]