data_[Hf4Fe8F44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.5183]
_cell_length_b [9.5121]
_cell_length_c [10.0999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [HfFe2F11]
_chemical_formula_sum '[Hf4 Fe8 F44]'
_cell_volume [722.2889]
_cell_formula_units_Z [4]
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  0.0000  0.5000  0.2500  1
  Fe  Fe1  8  0.1617  0.1944  0.0000  1
  F  F2  16  0.1038  0.3308  0.1420  1
  F  F3  16  0.2157  0.4214  0.3660  1
  F  F4  8  0.1068  0.1979  0.5000  1
  F  F5  4  0.0000  0.0000  0.0000  1
]