data_[Hf16Sb4Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3148]
_cell_length_b [3.9878]
_cell_length_c [7.5116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf8Sb2Te]
_chemical_formula_sum '[Hf16 Sb4 Te2]'
_cell_volume [489.4171]
_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  0.0459  0.0000  0.7574  1
  Hf  Hf1  4  0.0811  0.5000  0.4601  1
  Hf  Hf2  4  0.1495  0.0000  0.2201  1
  Hf  Hf3  4  0.1800  0.5000  0.9323  1
  Sb  Sb4  4  0.2077  0.0000  0.6607  1
  Te  Te5  2  0.0000  0.5000  0.0000  1
]