data_[Zr4Ni4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [4.2772]
_cell_length_b [10.5769]
_cell_length_c [3.9125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [ZrNiH4]
_chemical_formula_sum '[Zr4 Ni4 H16]'
_cell_volume [176.9970]
_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
[
  Zr  Zr0  4  0.2500  0.1391  0.9525  1.0
  Ni  Ni1  4  0.2500  0.4192  0.9317  1.0
  H  H2  8  0.0164  0.1919  0.4607  1.0
  H  H3  4  0.0000  0.0000  0.6609  1.0
  H  H4  4  0.2500  0.4252  0.5325  1.0
]