data_[Hf4H4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.9920]
_cell_length_b [13.6583]
_cell_length_c [6.6914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [HfHCl3]
_chemical_formula_sum '[Hf4 H4 Cl12]'
_cell_volume [730.4117]
_cell_formula_units_Z [4]
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  0.2500  0.2094  0.7287  1
  H  H1  4  0.2500  0.1937  0.4344  1
  Cl  Cl2  8  0.0133  0.6407  0.1767  1
  Cl  Cl3  4  0.2500  0.1252  0.0750  1
]