data_BaAlH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04
_cell_length_b   6.97
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlH5
_chemical_formula_sum   'Ba4 Al4 H20'
_cell_volume   317.1
_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
  Ba  Ba4  1  0.21  0.08  0.28  1.0
  Ba  Ba5  1  0.69  0.4  0.28  1.0
  Ba  Ba6  1  0.35  0.57  0.8  1.0
  Ba  Ba7  1  0.83  0.89  0.8  1.0
  Al  Al0  1  0.89  0.57  0.16  1.0
  Al  Al1  1  0.37  0.88  0.16  1.0
  Al  Al2  1  0.67  0.08  0.67  1.0
  Al  Al3  1  0.15  0.4  0.67  1.0
  H  H8  1  0.82  0.45  0.03  1.0
  H  H9  1  0.34  0.03  0.03  1.0
  H  H10  1  0.76  0.56  0.1  1.0
  H  H11  1  0.28  0.89  0.1  1.0
  H  H12  1  0.42  0.8  0.1  1.0
  H  H13  1  0.9  0.65  0.1  1.0
  H  H14  1  0.22  0.85  0.18  1.0
  H  H15  1  0.74  0.6  0.18  1.0
  H  H16  1  0.96  0.38  0.04  1.0
  H  H17  1  0.44  0.1  0.04  1.0
  H  H18  1  0.7  0.94  0.54  1.0
  H  H19  1  0.22  0.51  0.54  1.0
  H  H20  1  0.76  0.07  0.62  1.0
  H  H21  1  0.28  0.41  0.62  1.0
  H  H22  1  0.14  0.31  0.62  1.0
  H  H23  1  0.62  0.17  0.62  1.0
  H  H24  1  0.3  0.37  0.7  1.0
  H  H25  1  0.82  0.12  0.7  1.0
  H  H26  1  0.6  0.86  0.55  1.0
  H  H27  1  0.08  0.59  0.55  1.0

data_BaAlH5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   6.97
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlH5
_chemical_formula_sum   'Ba4 Al4 H20'
_cell_volume   317.1
_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
  Ba  Ba0  1  0.2  0.11  0.17  1.0
  Ba  Ba1  1  0.2  0.43  0.65  1.0
  Ba  Ba2  1  0.72  0.6  0.31  1.0
  Ba  Ba3  1  0.72  0.92  0.79  1.0
  Al  Al4  1  0.33  0.6  0.85  1.0
  Al  Al5  1  0.33  0.92  0.33  1.0
  Al  Al6  1  0.84  0.12  0.63  1.0
  Al  Al7  1  0.84  0.43  0.11  1.0
  H  H8  1  0.3  0.63  0.7  1.0
  H  H9  1  0.3  0.88  0.18  1.0
  H  H10  1  0.38  0.59  0.72  1.0
  H  H11  1  0.38  0.93  0.24  1.0
  H  H12  1  0.38  0.69  0.86  1.0
  H  H13  1  0.38  0.83  0.38  1.0
  H  H14  1  0.45  0.14  0.4  1.0
  H  H15  1  0.45  0.41  0.92  1.0
  H  H16  1  0.46  0.06  0.3  1.0
  H  H17  1  0.46  0.49  0.78  1.0
  H  H18  1  0.82  0.15  0.78  1.0
  H  H19  1  0.82  0.4  0.26  1.0
  H  H20  1  0.9  0.11  0.72  1.0
  H  H21  1  0.9  0.44  0.24  1.0
  H  H22  1  0.9  0.2  0.58  1.0
  H  H23  1  0.9  0.35  0.1  1.0
  H  H24  1  0.96  0.62  0.04  1.0
  H  H25  1  0.96  0.9  0.56  1.0
  H  H26  1  0.97  0.55  0.18  1.0
  H  H27  1  0.97  0.97  0.66  1.0

Ba Ba Ba Ba Al Al Al Al H H H H H H H H H H H H H H H H H H H H
Ba Ba Ba Ba Al Al Al Al H H H H H H H H H H H H H H H H H H H H 0 9 o o o 0 14 o - o 0 11 o - o 1 15 o o o 1 10 o o o 1 8 o o o 2 24 o o o 2 21 o o o 2 19 o o o 3 25 o + o 3 20 o + o 3 18 o o o 4 13 o o o 4 16 o o o 5 11 o o o 5 12 o o o 5 9 o + o 6 23 o o o 6 20 o o o 6 18 o - o 7 22 o o o 7 27 o o o 8 10 o o o 8 16 o o o 9 11 o - o 9 17 o o o 10 15 o o o 11 14 o o o 18 26 o o o 18 20 o + o 19 21 o o o 19 27 o o o 20 25 o o o 21 24 o o o 