data_[Na1Mg1Fe1H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3213]
_cell_length_b [4.7070]
_cell_length_c [4.7554]
_cell_angle_alpha [89.9878]
_cell_angle_beta [116.6931]
_cell_angle_gamma [90.2641]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaMgFeH6]
_chemical_formula_sum '[Na1 Mg1 Fe1 H6]'
_cell_volume [86.4159]
_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  1  0.0313  0.0024  0.0592  1
  Mg  Mg1  1  0.3353  0.5011  0.6682  1
  Fe  Fe2  1  0.6540  0.4997  0.2997  1
  H  H3  1  0.5133  0.2559  0.0398  1
  H  H4  1  0.5233  0.7329  0.4463  1
  H  H5  1  0.5419  0.7442  0.0419  1
  H  H6  1  0.5561  0.2689  0.4770  1
  H  H7  1  0.9209  0.7294  0.5001  1
  H  H8  1  0.9240  0.2656  0.4676  1
]