data_[Hf8Hg2Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7786]
_cell_length_b [3.9905]
_cell_length_c [13.7364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf4HgTe8]
_chemical_formula_sum '[Hf8 Hg2 Te16]'
_cell_volume [839.1038]
_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  4  0.1531  0.0000  0.9729  1
  Hf  Hf1  4  0.1664  0.5000  0.3423  1
  Hg  Hg2  2  0.0000  0.0000  0.5000  1
  Te  Te3  4  0.0362  0.0000  0.2470  1
  Te  Te4  4  0.1255  0.5000  0.0943  1
  Te  Te5  4  0.1605  0.5000  0.8271  1
  Te  Te6  4  0.2027  0.5000  0.5818  1
]