data_[Na2Ca1Al1H8]
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 [Pmmm]
_cell_length_a [3.5635]
_cell_length_b [5.3520]
_cell_length_c [6.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Na2CaAlH8]
_chemical_formula_sum '[Na2 Ca1 Al1 H8]'
_cell_volume [129.1553]
_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
[
  Na  Na0  2  0.5000  0.5000  0.2417  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Al  Al2  1  0.0000  0.0000  0.0000  1
  H  H3  4  0.0000  0.2172  0.1895  1
  H  H4  2  0.5000  0.1574  0.0000  1
  H  H5  2  0.5000  0.2483  0.5000  1
]