data_[Hf4Zr4H12]
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 [Imma]
_cell_length_a [4.5650]
_cell_length_b [4.6369]
_cell_length_c [9.8942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [HfZrH3]
_chemical_formula_sum '[Hf4 Zr4 H12]'
_cell_volume [209.4331]
_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
[
  Hf  Hf0  4  0.0000  0.2500  0.1091  1.0
  Zr  Zr1  4  0.0000  0.2500  0.6162  1.0
  H  H2  8  0.2500  0.0115  0.2500  1.0
  H  H3  4  0.0000  0.2500  0.4116  1.0
]