data_[Sm4Hf8F44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Hf  1.3000  1.5500  0.8500
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.7672]
_cell_length_b [10.0034]
_cell_length_c [10.8871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [SmHf2F11]
_chemical_formula_sum '[Sm4 Hf8 F44]'
_cell_volume [845.9033]
_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
[
  Sm  Sm0  4  0.0000  0.5000  0.2500  1
  Hf  Hf1  8  0.1353  0.1814  0.0000  1
  F  F2  16  0.1015  0.3165  0.1372  1
  F  F3  16  0.2343  0.4236  0.3695  1
  F  F4  8  0.1293  0.2183  0.5000  1
  F  F5  4  0.0000  0.0000  0.0000  1
]