data_[Al2H2O4]
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_1/m]
_cell_length_a [2.9178]
_cell_length_b [3.7489]
_cell_length_c [6.4372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlHO2]
_chemical_formula_sum '[Al2 H2 O4]'
_cell_volume [69.2851]
_cell_formula_units_Z [2]
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  0.3018  0.2500  0.6308  1.0
  H  H1  2  0.0618  0.7500  0.0240  1.0
  O  O2  2  0.1232  0.7500  0.1776  1.0
  O  O3  2  0.2785  0.7500  0.5728  1.0
]