data_[K16Hf12Te68]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4208]
_cell_length_b [31.1763]
_cell_length_c [11.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Hf3Te17]
_chemical_formula_sum '[K16 Hf12 Te68]'
_cell_volume [3491.3887]
_cell_formula_units_Z [4]
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  0.2288  0.0672  0.9802  1
  K  K1  4  0.2405  0.7054  0.9643  1
  K  K2  4  0.2621  0.5192  0.9617  1
  K  K3  4  0.3035  0.2229  0.0649  1
  Hf  Hf4  4  0.1178  0.6192  0.3248  1
  Hf  Hf5  4  0.2141  0.1189  0.5053  1
  Hf  Hf6  4  0.4488  0.6180  0.6659  1
  Te  Te7  4  0.0035  0.5302  0.3437  1
  Te  Te8  4  0.0076  0.2059  0.1583  1
  Te  Te9  4  0.0131  0.6827  0.1180  1
  Te  Te10  4  0.0163  0.1059  0.6208  1
  Te  Te11  4  0.0229  0.5568  0.1085  1
  Te  Te12  4  0.0629  0.6972  0.6314  1
  Te  Te13  4  0.1311  0.6140  0.5831  1
  Te  Te14  4  0.2008  0.1000  0.2595  1
  Te  Te15  4  0.3018  0.0559  0.7155  1
  Te  Te16  4  0.3100  0.1779  0.7278  1
  Te  Te17  4  0.3724  0.6178  0.2601  1
  Te  Te18  4  0.3737  0.1764  0.4128  1
  Te  Te19  4  0.3770  0.6767  0.4536  1
  Te  Te20  4  0.3838  0.5611  0.4531  1
  Te  Te21  4  0.3981  0.7077  0.7093  1
  Te  Te22  4  0.4038  0.5267  0.7154  1
  Te  Te23  4  0.4769  0.6062  0.9239  1
]