data_[Hf2Ta2H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5674]
_cell_length_b [3.8305]
_cell_length_c [5.9945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfTaH6]
_chemical_formula_sum '[Hf2 Ta2 H12]'
_cell_volume [115.7291]
_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  0.5000  1.0
  Ta  Ta1  2  0.0000  0.0000  0.0000  1.0
  H  H2  8  0.1707  0.2575  0.3031  1.0
  H  H3  4  0.1320  0.5000  0.9405  1.0
]