data_[K2Hf6Te12]
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/m]
_cell_length_a [12.8400]
_cell_length_b [4.0177]
_cell_length_c [12.8554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K(HfTe2)3]
_chemical_formula_sum '[K2 Hf6 Te12]'
_cell_volume [634.3757]
_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  0.1025  0.7500  0.3760  1
  Hf  Hf1  2  0.1499  0.7500  0.0405  1
  Hf  Hf2  2  0.3003  0.2500  0.7301  1
  Hf  Hf3  2  0.4757  0.2500  0.3561  1
  Te  Te4  2  0.0466  0.2500  0.1411  1
  Te  Te5  2  0.1383  0.7500  0.6509  1
  Te  Te6  2  0.2464  0.2500  0.9423  1
  Te  Te7  2  0.3213  0.7500  0.2495  1
  Te  Te8  2  0.3639  0.2500  0.5297  1
  Te  Te9  2  0.4570  0.7500  0.8374  1
]