data_[Hf12Te18]
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 [R-3]
_cell_length_a [6.9723]
_cell_length_b [6.9723]
_cell_length_c [19.9709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf2Te3]
_chemical_formula_sum '[Hf12 Te18]'
_cell_volume [840.7868]
_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  6  0.0000  0.0000  0.3399  1.0
  Hf  Hf1  3  -0.0000  0.0000  0.5000  1.0
  Hf  Hf2  3  0.0000  0.0000  0.0000  1.0
  Te  Te3  18  0.0020  0.6533  0.4212  1.0
]