data_[Ti4Ni4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.1832]
_cell_length_b [11.2588]
_cell_length_c [4.2639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TiNiH4]
_chemical_formula_sum '[Ti4 Ni4 H16]'
_cell_volume [152.8110]
_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  0.1637  0.1864  1.0
  Ni  Ni1  4  0.0000  0.4229  0.1981  1.0
  H  H2  4  0.0000  0.0868  0.6534  1.0
  H  H3  4  0.0000  0.2967  0.4441  1.0
  H  H4  4  0.0000  0.3097  0.9301  1.0
  H  H5  4  0.0000  0.4409  0.5889  1.0
]