data_[Hf3Pa3Fe6H18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Pa  1.5000  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3586]
_cell_length_b [4.3586]
_cell_length_c [15.7557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HfPa(FeH3)2]
_chemical_formula_sum '[Hf3 Pa3 Fe6 H18]'
_cell_volume [259.2196]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1
  Pa  Pa1  3  0.0000  0.0000  0.0000  1
  Fe  Fe2  6  0.0000  0.0000  0.2135  1
  H  H3  18  0.0124  0.5062  0.0601  1
]