data_[Cs6Al2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.9092]
_cell_length_b [6.7447]
_cell_length_c [6.7151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cs3AlO4]
_chemical_formula_sum '[Cs6 Al2 O8]'
_cell_volume [414.5807]
_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
[
  Cs  Cs0  4  0.2390  0.5470  0.2463  1
  Cs  Cs1  2  0.0000  0.0620  0.0000  1
  Al  Al2  2  0.0000  0.5023  0.5000  1
  O  O3  4  0.0461  0.3667  0.7577  1
  O  O4  4  0.1690  0.6296  0.6405  1
]