data_[Fe12Ni4H8]
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 [C2/m]
_cell_length_a [12.7732]
_cell_length_b [2.6996]
_cell_length_c [6.3385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3NiH2]
_chemical_formula_sum '[Fe12 Ni4 H8]'
_cell_volume [214.9913]
_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  0.1381  0.0000  0.6763  1
  Fe  Fe1  4  0.1643  0.5000  0.0033  1
  Fe  Fe2  4  0.2055  0.0000  0.3325  1
  Ni  Ni3  4  0.0321  0.5000  0.2863  1
  H  H4  4  0.0659  0.5000  0.5681  1
  H  H5  4  0.0805  0.0000  0.1463  1
]