data_[Hf2Zr6H8]
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 [Pmn2_1]
_cell_length_a [7.2785]
_cell_length_b [5.3143]
_cell_length_c [5.3143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HfZr3H4]
_chemical_formula_sum '[Hf2 Zr6 H8]'
_cell_volume [205.5553]
_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  0.2417  0.0075  1.0
  Zr  Zr1  4  0.2453  0.2593  0.4996  1.0
  Zr  Zr2  2  0.0000  0.7578  0.4912  1.0
  H  H3  4  0.2485  0.3723  0.1278  1.0
  H  H4  2  0.0000  0.1194  0.6449  1.0
  H  H5  2  0.0000  0.8741  0.1168  1.0
]