data_[Al16O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5471]
_cell_length_b [5.6653]
_cell_length_c [14.5778]
_cell_angle_alpha [94.3736]
_cell_angle_beta [93.7880]
_cell_angle_gamma [118.7140]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al16 O24]'
_cell_volume [397.8451]
_cell_formula_units_Z [8]
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  1  0.0289  0.2206  0.6647  1
  Al  Al1  1  0.0523  0.9773  0.8309  1
  Al  Al2  1  0.1826  0.1307  0.4819  1
  Al  Al3  1  0.2451  0.3394  0.1495  1
  Al  Al4  1  0.2610  0.6269  0.8284  1
  Al  Al5  1  0.3319  0.9041  0.2946  1
  Al  Al6  1  0.3458  0.8743  0.0099  1
  Al  Al7  1  0.5732  0.6116  0.6448  1
  Al  Al8  1  0.5733  0.8528  0.4937  1
  Al  Al9  1  0.6042  0.2774  0.7933  1
  Al  Al10  1  0.6162  0.5807  0.9930  1
  Al  Al11  1  0.7351  0.3238  0.1583  1
  Al  Al12  1  0.7974  0.6983  0.3169  1
  Al  Al13  1  0.9374  0.3429  0.9883  1
  Al  Al14  1  0.9685  0.2608  0.3289  1
  Al  Al15  1  0.9920  0.5351  0.5087  1
  O  O16  1  0.0780  0.7662  0.9139  1
  O  O17  1  0.0790  0.0028  0.2703  1
  O  O18  1  0.1006  0.2859  0.8917  1
  O  O19  1  0.1159  0.5227  0.2415  1
  O  O20  1  0.2536  0.4236  0.4264  1
  O  O21  1  0.3190  0.2428  0.6006  1
  O  O22  1  0.3296  0.9448  0.7777  1
  O  O23  1  0.3330  0.9412  0.4248  1
  O  O24  1  0.3346  0.5760  0.0565  1
  O  O25  1  0.3397  0.7170  0.5829  1
  O  O26  1  0.3868  0.1387  0.0886  1
  O  O27  1  0.4192  0.4660  0.7555  1
  O  O28  1  0.5648  0.8086  0.9256  1
  O  O29  1  0.5727  0.4985  0.2210  1
  O  O30  1  0.6269  0.3156  0.9181  1
  O  O31  1  0.6431  0.0734  0.2484  1
  O  O32  1  0.7980  0.7018  0.5507  1
  O  O33  1  0.8096  0.9434  0.4040  1
  O  O34  1  0.8340  0.4721  0.3882  1
  O  O35  1  0.8423  0.2056  0.5543  1
  O  O36  1  0.8432  0.9218  0.7231  1
  O  O37  1  0.8762  0.5833  0.0710  1
  O  O38  1  0.8903  0.1509  0.0874  1
  O  O39  1  0.9192  0.4255  0.7421  1
]