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 [Cm]
_cell_length_a [4.9444]
_cell_length_b [9.0286]
_cell_length_c [4.7482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al(HO)3]
_chemical_formula_sum '[Al4 H12 O12]'
_cell_volume [211.9610]
_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  0.4805  0.8368  0.0014  1.0
  H  H1  4  0.2051  0.2235  0.4083  1.0
  H  H2  4  0.4204  0.3881  0.7277  1.0
  H  H3  2  0.3140  0.5000  0.2450  1.0
  H  H4  2  0.3992  0.0000  0.5891  1.0
  O  O5  4  0.1637  0.8133  0.2174  1.0
  O  O6  4  0.2961  0.3072  0.7681  1.0
  O  O7  2  0.1180  0.5000  0.2155  1.0
  O  O8  2  0.3320  0.0000  0.7837  1.0
]