data_[Na2Ca2Al2H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [P4_2nm]
_cell_length_a [4.7590]
_cell_length_b [4.7590]
_cell_length_c [9.5959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [NaCaAlH6]
_chemical_formula_sum '[Na2 Ca2 Al2 H12]'
_cell_volume [217.3276]
_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
[
  Na  Na0  2  0.0000  0.0000  0.6663  1.0
  Ca  Ca1  2  0.0000  0.0000  0.9983  1.0
  Al  Al2  2  0.0000  0.0000  0.3334  1.0
  H  H3  4  0.1766  0.8234  0.4689  1.0
  H  H4  4  0.1767  0.8233  0.1974  1.0
  H  H5  4  0.2390  0.7610  0.8347  1.0
]