data_[Sm1Fe1Ni2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  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 [P-3]
_cell_length_a [4.2630]
_cell_length_b [4.2630]
_cell_length_c [5.8832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [SmFe(NiH4)2]
_chemical_formula_sum '[Sm1 Fe1 Ni2 H8]'
_cell_volume [92.5917]
_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
[
  Sm  Sm0  1  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  2  0.3333  0.6667  0.1442  1.0
  H  H3  6  0.0636  0.7249  0.8410  1.0
  H  H4  2  0.3333  0.6667  0.4203  1.0
]