data_[Hf8Te8I24]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8103]
_cell_length_b [16.4079]
_cell_length_c [14.2999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfTeI3]
_chemical_formula_sum '[Hf8 Te8 I24]'
_cell_volume [1822.1712]
_cell_formula_units_Z [8]
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  8  0.0802  0.0668  0.6405  1
  Te  Te1  8  0.1540  0.1892  0.8045  1
  I  I2  8  0.1382  0.0876  0.0385  1
  I  I3  8  0.1447  0.3614  0.4284  1
  I  I4  8  0.2350  0.0315  0.2958  1
]