data_[Hf4Nb4H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0926]
_cell_length_b [3.4421]
_cell_length_c [5.0573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Nb2H3]
_chemical_formula_sum '[Hf4 Nb4 H6]'
_cell_volume [174.4593]
_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  0.1104  0.5000  0.8650  1.0
  Nb  Nb1  4  0.1372  0.0000  0.4018  1.0
  H  H2  4  0.1986  0.0000  0.8244  1.0
  H  H3  2  0.0000  0.0000  0.0000  1.0
]