data_[Cs16Hf16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hf  1.3000  1.5500  0.8500
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.3554]
_cell_length_b [11.0030]
_cell_length_c [17.7544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CsHf]
_chemical_formula_sum '[Cs16 Hf16]'
_cell_volume [1436.9070]
_cell_formula_units_Z [16]
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
[
  Cs  Cs0  16  0.0000  0.1658  0.5000  1
  Hf  Hf1  16  0.0000  0.0000  0.0774  1
]