data_[Mg1Al2H8]
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 [P-3m1]
_cell_length_a [5.2327]
_cell_length_b [5.2327]
_cell_length_c [6.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg(AlH4)2]
_chemical_formula_sum '[Mg1 Al2 H8]'
_cell_volume [143.2861]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Al  Al1  2  0.3333  0.6667  0.2942  1.0
  H  H2  6  0.1676  0.8324  0.1899  1.0
  H  H3  2  0.3333  0.6667  0.5596  1.0
]