data_[K2Hf4Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7957]
_cell_length_b [7.1573]
_cell_length_c [7.7413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KHf2Cl8]
_chemical_formula_sum '[K2 Hf4 Cl16]'
_cell_volume [700.0213]
_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  2  0.0000  0.0000  0.0000  1.0
  Hf  Hf1  4  0.2478  0.5000  0.5007  1.0
  Cl  Cl2  8  0.1191  0.2468  0.3676  1.0
  Cl  Cl3  4  0.1691  0.5000  0.7590  1.0
  Cl  Cl4  4  0.1744  0.0000  0.7639  1.0
]