data_[Hf2Zr4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0709]
_cell_length_b [3.2685]
_cell_length_c [4.9333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(ZrH4)2]
_chemical_formula_sum '[Hf2 Zr4 H16]'
_cell_volume [177.8090]
_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
[
  Hf  Hf0  2  0.0000  0.5000  0.0000  1.0
  Zr  Zr1  4  0.1671  0.0000  0.6492  1.0
  H  H2  4  0.0134  0.0000  0.7712  1.0
  H  H3  4  0.0845  0.5000  0.4340  1.0
  H  H4  4  0.1647  0.5000  0.9371  1.0
  H  H5  4  0.2219  0.0000  0.3186  1.0
]