data_[Al16C4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7861]
_cell_length_b [8.6257]
_cell_length_c [9.1712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Al4CO4]
_chemical_formula_sum '[Al16 C4 O16]'
_cell_volume [457.7258]
_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
[
  Al  Al0  8  0.2293  0.3366  0.0004  1.0
  Al  Al1  4  0.0000  0.0625  0.2104  1.0
  Al  Al2  4  0.0000  0.3981  0.2903  1.0
  C  C3  4  0.0000  0.1953  0.3848  1.0
  O  O4  8  0.2442  0.0651  0.6764  1.0
  O  O5  4  0.0000  0.1961  0.0551  1.0
  O  O6  4  0.0000  0.4423  0.9107  1.0
]