data_[Ba4Al8O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.1102]
_cell_length_b [5.2887]
_cell_length_c [8.9705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaAl2O4]
_chemical_formula_sum '[Ba4 Al8 O16]'
_cell_volume [432.1797]
_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  4  0.0004  0.0008  0.2498  1.0
  Al  Al1  4  0.1675  0.5088  0.0543  1.0
  Al  Al2  4  0.1677  0.5066  0.4457  1.0
  O  O3  4  0.1721  0.5313  0.2504  1.0
  O  O4  4  0.1777  0.8245  0.9910  1.0
  O  O5  4  0.1789  0.1805  0.4873  1.0
  O  O6  2  0.0000  0.3630  0.0000  1.0
  O  O7  2  0.0000  0.6447  0.5000  1.0
]