data_[Nd2Ti2Fe22H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.7525]
_cell_length_b [8.5596]
_cell_length_c [8.4962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [NdTiFe11H]
_chemical_formula_sum '[Nd2 Ti2 Fe22 H2]'
_cell_volume [345.6198]
_cell_formula_units_Z [2]
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
[
  Nd  Nd0  2  0.0000  0.0000  0.9940  1
  Ti  Ti1  2  0.0000  0.0000  0.3684  1
  Fe  Fe2  8  0.2494  0.2485  0.7490  1
  Fe  Fe3  4  0.0000  0.2741  0.5016  1
  Fe  Fe4  4  0.0000  0.3586  0.9998  1
  Fe  Fe5  2  0.0000  0.0000  0.6427  1
  Fe  Fe6  2  0.0000  0.5000  0.2681  1
  Fe  Fe7  2  0.0000  0.5000  0.7285  1
  H  H8  2  0.0000  0.5000  0.4994  1
]