data_[Zr4Fe2H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.2132]
_cell_length_b [4.0832]
_cell_length_c [11.8948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2FeH8]
_chemical_formula_sum '[Zr4 Fe2 H16]'
_cell_volume [156.0614]
_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
[
  Zr  Zr0  4  0.0000  0.5000  0.1443  1.0
  Fe  Fe1  2  0.0000  0.5000  0.5000  1.0
  H  H2  8  0.0000  0.2837  0.3849  1.0
  H  H3  4  0.0000  0.0000  0.2380  1.0
  H  H4  4  0.0000  0.2187  0.0000  1.0
]