data_[Hf6Ge2Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.0077]
_cell_length_b [8.0077]
_cell_length_c [14.0620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Hf3GeTe8]
_chemical_formula_sum '[Hf6 Ge2 Te16]'
_cell_volume [780.9026]
_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
[
  Hf  Hf0  6  0.1672  0.3344  0.2205  1
  Ge  Ge1  2  0.3333  0.6667  0.4445  1
  Te  Te2  6  0.0116  0.5058  0.8409  1
  Te  Te3  6  0.1574  0.3149  0.5958  1
  Te  Te4  2  0.0000  0.0000  0.3462  1
  Te  Te5  2  0.3333  0.6667  0.0950  1
]