data_[Pm24Hf40H96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Hf  1.3000  1.5500  0.8500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4396]
_cell_length_b [12.4396]
_cell_length_c [12.4396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Pm3Hf5H12]
_chemical_formula_sum '[Pm24 Hf40 H96]'
_cell_volume [1924.9451]
_cell_formula_units_Z [8]
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
[
  Pm  Pm0  24  0.0000  0.2500  0.1250  1
  Hf  Hf1  24  0.0000  0.2500  0.3750  1
  Hf  Hf2  16  0.0000  0.0000  0.0000  1
  H  H3  96  0.0138  0.0627  0.6496  1
]