data_[Fe2Ni1H1]
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 [P3m1]
_cell_length_a [2.5667]
_cell_length_b [2.5667]
_cell_length_c [6.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Fe2NiH]
_chemical_formula_sum '[Fe2 Ni1 H1]'
_cell_volume [36.6009]
_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
[
  Fe  Fe0  1  0.3333  0.6667  0.4425  1.0
  Fe  Fe1  1  0.6667  0.3333  0.7770  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0949  1.0
  H  H3  1  0.6667  0.3333  0.2655  1.0
]