data_[Zr2Ti2Nb4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.5596]
_cell_length_b [4.5596]
_cell_length_c [9.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ZrTi(NbH4)2]
_chemical_formula_sum '[Zr2 Ti2 Nb4 H16]'
_cell_volume [192.4302]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.5000  1
  Ti  Ti1  2  0.0000  0.5000  0.7500  1
  Nb  Nb2  2  0.0000  0.0000  0.0000  1
  Nb  Nb3  2  0.0000  0.5000  0.2500  1
  H  H4  16  0.2397  0.2468  0.8691  1
]