data_[Ca8Al8H40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1115]
_cell_length_b [5.6992]
_cell_length_c [12.2599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaAlH5]
_chemical_formula_sum '[Ca8 Al8 H40]'
_cell_volume [536.4364]
_cell_formula_units_Z [8]
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
[
  Ca  Ca0  4  0.1107  0.2489  0.1206  1
  Ca  Ca1  4  0.3770  0.7278  0.3691  1
  Al  Al2  4  0.1944  0.1636  0.3997  1
  Al  Al3  4  0.2977  0.6610  0.5914  1
  H  H4  4  0.0380  0.0909  0.4217  1
  H  H5  4  0.1010  0.6151  0.5711  1
  H  H6  4  0.1344  0.5136  0.7694  1
  H  H7  4  0.1837  0.7390  0.4308  1
  H  H8  4  0.1885  0.0988  0.8157  1
  H  H9  4  0.2713  0.1510  0.0370  1
  H  H10  4  0.3088  0.5730  0.1656  1
  H  H11  4  0.3802  0.5088  0.7345  1
  H  H12  4  0.3886  0.0451  0.4852  1
  H  H13  4  0.4829  0.6413  0.5866  1
]