data_[Mg4Al4H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.3777]
_cell_length_b [2.9304]
_cell_length_c [4.5500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgAlH2]
_chemical_formula_sum '[Mg4 Al4 H8]'
_cell_volume [210.2544]
_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
[
  Mg  Mg0  2  0.1243  0.5000  0.8693  1
  Mg  Mg1  2  0.4816  0.5000  0.2210  1
  Al  Al2  2  0.2915  0.5000  0.4095  1
  Al  Al3  2  0.3244  0.0000  0.9346  1
  H  H4  2  0.0389  0.5000  0.4682  1
  H  H5  2  0.0537  0.0000  0.9554  1
  H  H6  2  0.1847  0.5000  0.2980  1
  H  H7  2  0.1958  0.0000  0.8063  1
]