data_[Cs8Hf12Br36]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8172]
_cell_length_b [18.5496]
_cell_length_c [10.8048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Hf3Br9]
_chemical_formula_sum '[Cs8 Hf12 Br36]'
_cell_volume [2114.5535]
_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
[
  Cs  Cs0  8  0.1028  0.3404  0.8160  1
  Hf  Hf1  8  0.1416  0.0861  0.6426  1
  Hf  Hf2  4  0.1195  0.0000  0.3741  1
  Br  Br3  8  0.0283  0.0994  0.8083  1
  Br  Br4  8  0.1990  0.3068  0.1836  1
  Br  Br5  8  0.2143  0.3947  0.4891  1
  Br  Br6  4  0.0000  0.2002  0.5000  1
  Br  Br7  4  0.1819  0.5000  0.1687  1
  Br  Br8  4  0.2472  0.0000  0.2162  1
]