data_[Cs2Hf2Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5114]
_cell_length_b [9.7341]
_cell_length_c [6.7035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsHfCl6]
_chemical_formula_sum '[Cs2 Hf2 Cl12]'
_cell_volume [540.0094]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  8  0.1021  0.1761  0.2584  1.0
  Cl  Cl3  4  0.2367  0.5000  0.0916  1.0
]