data_[Hf4Zr16H2]
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 [6.0225]
_cell_length_b [14.4697]
_cell_length_c [5.9985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Zr8H]
_chemical_formula_sum '[Hf4 Zr16 H2]'
_cell_volume [464.8165]
_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  4  0.0000  0.2909  0.5000  1
  Zr  Zr1  8  0.2441  0.3966  0.2499  1
  Zr  Zr2  4  0.0000  0.2009  0.0000  1
  Zr  Zr3  4  0.2431  0.5000  0.7551  1
  H  H4  2  0.0000  0.0000  0.5000  1
]