data_[Hf2V2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  V  1.6300  1.3500  0.7775
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9837]
_cell_length_b [14.3998]
_cell_length_c [6.9865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfVI6]
_chemical_formula_sum '[Hf2 V2 I12]'
_cell_volume [661.9970]
_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  2  0.0000  0.5000  0.5000  1
  V  V1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.2462  0.1402  0.2467  1
  I  I3  4  0.2468  0.5000  0.2528  1
]