data_Al(HO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   5.15
_cell_length_c   24.06
_cell_angle_alpha   93.7
_cell_angle_beta   89.8
_cell_angle_gamma   61.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(HO)3
_chemical_formula_sum   'Al2 H6 O6'
_cell_volume   532.43
_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  1  0.84  0.83  0.08  1.0
  Al  Al1  1  0.16  0.17  0.08  1.0
  H  H2  1  0.89  0.53  0.16  1.0
  H  H3  1  0.11  0.47  0.0  1.0
  H  H4  1  0.32  0.75  0.14  1.0
  H  H5  1  0.68  0.25  0.03  1.0
  H  H6  1  0.55  0.3  0.14  1.0
  H  H7  1  0.45  0.7  0.03  1.0
  O  O8  1  0.85  0.52  0.13  1.0
  O  O9  1  0.15  0.48  0.04  1.0
  O  O10  1  0.12  0.9  0.13  1.0
  O  O11  1  0.88  0.1  0.04  1.0
  O  O12  1  0.5  0.14  0.13  1.0
  O  O13  1  0.5  0.86  0.04  1.0

Al Al H H H H H H O O O O O O 0 8 o o o 0 13 o o o 0 12 o + o 0 9 + o o 0 11 o + o 0 10 + o o 1 11 - o o 1 10 o - o 1 8 - o o 1 13 o - o 1 12 o o o 1 9 o o o 2 8 o o o 3 9 o o o 4 10 o o o 5 11 o o o 6 12 o o o 7 13 o o o 
data_Al(HO)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.9
_cell_length_b   5.15
_cell_length_c   24.06
_cell_angle_alpha   93.7
_cell_angle_beta   90.2
_cell_angle_gamma   118.36
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al(HO)3
_chemical_formula_sum   'Al2 H6 O6'
_cell_volume   532.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.16  0.83  0.5  1.0
  H  H1  2  0.11  0.53  0.58  1.0
  H  H2  2  0.32  0.25  0.45  1.0
  H  H3  2  0.45  0.3  0.55  1.0
  O  O4  2  0.12  0.1  0.46  1.0
  O  O5  2  0.15  0.52  0.54  1.0
  O  O6  2  0.5  0.86  0.46  1.0
