data_[Hf6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3473]
_cell_length_b [19.4921]
_cell_length_c [19.4921]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfTe2]
_chemical_formula_sum '[Hf6 Te12]'
_cell_volume [2088.5307]
_cell_formula_units_Z [6]
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  1  0.0526  0.0024  0.4038  1
  Hf  Hf1  1  0.1126  0.8975  0.4991  1
  Hf  Hf2  1  0.2253  0.0962  0.5942  1
  Hf  Hf3  1  0.5528  0.0023  0.4036  1
  Hf  Hf4  1  0.6125  0.8979  0.4990  1
  Hf  Hf5  1  0.7253  0.0961  0.5948  1
  Te  Te6  1  0.0560  0.2288  0.7222  1
  Te  Te7  1  0.2244  0.9996  0.2732  1
  Te  Te8  1  0.2931  0.7734  0.5076  1
  Te  Te9  1  0.3677  0.8508  0.3524  1
  Te  Te10  1  0.3887  0.1563  0.5003  1
  Te  Te11  1  0.4065  0.9977  0.6468  1
  Te  Te12  1  0.5556  0.2219  0.7290  1
  Te  Te13  1  0.7246  0.0043  0.2754  1
  Te  Te14  1  0.7931  0.7697  0.4998  1
  Te  Te15  1  0.8675  0.8516  0.3520  1
  Te  Te16  1  0.8877  0.1561  0.5000  1
  Te  Te17  1  0.9071  0.9977  0.6469  1
]