data_[Pr6Fe51H9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [8.6978]
_cell_length_b [8.6978]
_cell_length_c [12.2355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr2Fe17H3]
_chemical_formula_sum '[Pr6 Fe51 H9]'
_cell_volume [801.6156]
_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
[
  Pr  Pr0  6  0.0000  0.0000  0.3448  1
  Fe  Fe1  18  0.0000  0.2825  0.0000  1
  Fe  Fe2  18  0.0062  0.5031  0.8438  1
  Fe  Fe3  9  0.0000  0.5000  0.5000  1
  Fe  Fe4  6  0.0000  0.0000  0.0972  1
  H  H5  9  0.0000  0.5000  0.0000  1
]