data_[K4Hf4Al2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6926]
_cell_length_b [11.6154]
_cell_length_c [8.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Hf2AlSe6]
_chemical_formula_sum '[K4 Hf4 Al2 Se12]'
_cell_volume [608.9134]
_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
[
  K  K0  4  0.0000  0.1682  0.0000  1
  Hf  Hf1  4  0.0000  0.3317  0.5000  1
  Al  Al2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.2294  0.1617  0.6902  1
  Se  Se4  4  0.2397  0.5000  0.6869  1
]