data_[Ce2Ti4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7792]
_cell_length_b [8.7744]
_cell_length_c [3.5752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce(TiH4)2]
_chemical_formula_sum '[Ce2 Ti4 H16]'
_cell_volume [180.5404]
_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
[
  Ce  Ce0  2  0.0000  0.0000  0.5000  1.0
  Ti  Ti1  4  0.0000  0.3318  0.0000  1.0
  H  H2  8  0.1726  0.1419  0.0296  1.0
  H  H3  4  0.0000  0.2619  0.5000  1.0
  H  H4  4  0.1053  0.5000  0.2781  1.0
]