data_[Ti4Fe4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/c]
_cell_length_a [4.7000]
_cell_length_b [7.5682]
_cell_length_c [5.1559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiFeH4]
_chemical_formula_sum '[Ti4 Fe4 H16]'
_cell_volume [166.2444]
_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
[
  Ti  Ti0  4  0.0000  0.3798  0.7500  1.0
  Fe  Fe1  4  0.0000  0.0439  0.7500  1.0
  H  H2  8  0.0230  0.1368  0.0520  1.0
  H  H3  8  0.1436  0.3952  0.1585  1.0
]