data_[Al4H12O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1809]
_cell_length_b [6.1281]
_cell_length_c [7.0993]
_cell_angle_alpha [85.0537]
_cell_angle_beta [85.7162]
_cell_angle_gamma [81.7085]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al(HO)3]
_chemical_formula_sum '[Al4 H12 O12]'
_cell_volume [221.7663]
_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  2  0.0012  0.3327  0.6682  1
  Al  Al1  2  0.4812  0.8339  0.1664  1
  H  H2  2  0.1644  0.9466  0.7911  1
  H  H3  2  0.1802  0.2102  0.0965  1
  H  H4  2  0.2272  0.5927  0.9946  1
  H  H5  2  0.2666  0.9098  0.4989  1
  H  H6  2  0.2770  0.2732  0.3516  1
  H  H7  2  0.3680  0.5418  0.6938  1
  O  O8  2  0.1477  0.3761  0.4165  1
  O  O9  2  0.1969  0.6975  0.0950  1
  O  O10  2  0.2397  0.0612  0.7114  1
  O  O11  2  0.2724  0.8178  0.3912  1
  O  O12  2  0.2850  0.4414  0.7850  1
  O  O13  2  0.3592  0.1374  0.0842  1
]