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 [P2_12_12_1]
_cell_length_a [5.1224]
_cell_length_b [5.1578]
_cell_length_c [7.2894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Al(HO)3]
_chemical_formula_sum '[Al4 H12 O12]'
_cell_volume [192.5911]
_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  4  0.2473  0.0002  0.4995  1
  H  H1  4  0.0348  0.2009  0.7534  1
  H  H2  4  0.0811  0.3318  0.2988  1
  H  H3  4  0.2142  0.4584  0.0202  1
  O  O4  4  0.0725  0.3185  0.4358  1
  O  O5  4  0.0855  0.3218  0.0580  1
  O  O6  4  0.1348  0.0374  0.7501  1
]