data_[Nd4Al4H20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5234]
_cell_length_b [4.8127]
_cell_length_c [8.3303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdAlH5]
_chemical_formula_sum '[Nd4 Al4 H20]'
_cell_volume [270.5641]
_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
[
  Nd  Nd0  4  0.0000  0.4411  0.7500  1
  Al  Al1  4  0.0000  0.0000  0.0000  1
  H  H2  8  0.1263  0.3111  0.0528  1
  H  H3  8  0.2053  0.1861  0.6392  1
  H  H4  4  0.0000  0.0379  0.2500  1
]