data_[Fe4Ni4H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [4.7022]
_cell_length_b [5.4969]
_cell_length_c [4.4703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [FeNiH2]
_chemical_formula_sum '[Fe4 Ni4 H8]'
_cell_volume [115.5447]
_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
[
  Fe  Fe0  4  0.0760  0.1241  0.0069  1.0
  Ni  Ni1  4  0.0809  0.6212  0.0060  1.0
  H  H2  4  0.0836  0.6193  0.3720  1.0
  H  H3  4  0.0887  0.1349  0.3882  1.0
]