data_[K1Hf1Tl2I8]
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
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8935]
_cell_length_b [10.0735]
_cell_length_c [8.5372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KHf(TlI4)2]
_chemical_formula_sum '[K1 Hf1 Tl2 I8]'
_cell_volume [591.7348]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Hf  Hf1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.5000  0.2083  0.5000  1.0
  I  I3  4  0.2560  0.2039  0.1220  1.0
  I  I4  2  0.1901  0.0000  0.7125  1.0
  I  I5  2  0.2438  0.5000  0.5118  1.0
]