data_[Fe4Ni4H12]
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 [P2_1/c]
_cell_length_a [5.5164]
_cell_length_b [4.4301]
_cell_length_c [5.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeNiH3]
_chemical_formula_sum '[Fe4 Ni4 H12]'
_cell_volume [121.1276]
_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  0.4097  0.2356  0.8527  1.0
  Ni  Ni1  4  0.0815  0.7473  0.1419  1.0
  H  H2  4  0.1543  0.5303  0.4148  1.0
  H  H3  4  0.2036  0.0635  0.5346  1.0
  H  H4  4  0.4022  0.6328  0.8177  1.0
]