data_[K4Hf2Te4Se12]
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
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6365]
_cell_length_b [7.5382]
_cell_length_c [7.5574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Hf(TeSe3)2]
_chemical_formula_sum '[K4 Hf2 Te4 Se12]'
_cell_volume [793.2029]
_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  0.2265  0.5000  0.2367  1
  Hf  Hf1  2  0.0000  0.5000  0.5000  1
  Te  Te2  4  0.0185  0.0000  0.8298  1
  Se  Se3  8  0.0942  0.2463  0.4033  1
  Se  Se4  4  0.1779  0.5000  0.7558  1
]