data_[Mg2Al2H4]
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 [P4mm]
_cell_length_a [3.2287]
_cell_length_b [3.2287]
_cell_length_c [8.4205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MgAlH2]
_chemical_formula_sum '[Mg2 Al2 H4]'
_cell_volume [87.7815]
_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
[
  Mg  Mg0  1  0.0000  0.0000  0.2332  1
  Mg  Mg1  1  0.5000  0.5000  0.9568  1
  Al  Al2  1  0.0000  0.0000  0.7182  1
  Al  Al3  1  0.5000  0.5000  0.5141  1
  H  H4  2  0.0000  0.5000  0.0992  1
  H  H5  2  0.0000  0.5000  0.3854  1
]