data_[Hf2Ta4H4]
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 [P4/mbm]
_cell_length_a [7.2419]
_cell_length_b [7.2419]
_cell_length_c [2.7808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hf(TaH)2]
_chemical_formula_sum '[Hf2 Ta4 H4]'
_cell_volume [145.8385]
_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  0.0000  0.0000  1
  Ta  Ta1  4  0.1291  0.3709  0.0000  1
  H  H2  4  0.0984  0.5984  0.5000  1
]