data_[Hf1Te1I2]
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 [P4mm]
_cell_length_a [3.5080]
_cell_length_b [3.5080]
_cell_length_c [22.1729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [HfTeI2]
_chemical_formula_sum '[Hf1 Te1 I2]'
_cell_volume [272.8574]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.4349  1
  Te  Te1  1  0.5000  0.5000  0.3600  1
  I  I2  1  0.0000  0.0000  0.6835  1
  I  I3  1  0.5000  0.5000  0.5215  1
]