data_[Zr8Nb2H20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.4899]
_cell_length_b [7.4899]
_cell_length_c [4.7801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Zr4NbH10]
_chemical_formula_sum '[Zr8 Nb2 H20]'
_cell_volume [268.1562]
_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  8  0.1033  0.7015  0.5000  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  H  H2  16  0.0948  0.1939  0.2438  1
  H  H3  4  0.0000  0.5000  0.2500  1
]