data_[K12Li6Hf6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6058]
_cell_length_b [7.6058]
_cell_length_c [38.1256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2LiHfBr6]
_chemical_formula_sum '[K12 Li6 Hf6 Br36]'
_cell_volume [1910.0337]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1266  1
  K  K1  6  0.0000  0.0000  0.2999  1
  Li  Li2  6  0.0000  0.0000  0.4175  1
  Hf  Hf3  3  -0.0000  -0.0000  0.5000  1
  Hf  Hf4  3  0.0000  0.0000  0.0000  1
  Br  Br5  18  0.0015  0.5007  0.1262  1
  Br  Br6  18  0.0024  0.5012  0.7073  1
]