data_[Nd4Mg4H20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.0890]
_cell_length_b [13.8093]
_cell_length_c [4.8848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdMgH5]
_chemical_formula_sum '[Nd4 Mg4 H20]'
_cell_volume [275.4651]
_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  0.3318  0.7500  1
  Mg  Mg1  4  0.0000  0.0688  0.7500  1
  H  H2  8  0.0128  0.1896  0.4918  1
  H  H3  8  0.2422  0.0366  0.0964  1
  H  H4  4  0.0000  0.3631  0.2500  1
]