data_[Hf3H3S3I3]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6335]
_cell_length_b [3.6335]
_cell_length_c [21.6628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HfHSI]
_chemical_formula_sum '[Hf3 H3 S3 I3]'
_cell_volume [247.6780]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5456  1.0
  H  H1  3  0.0000  0.0000  0.8879  1.0
  S  S2  3  0.0000  0.0000  0.1429  1.0
  I  I3  3  0.0000  0.0000  0.3118  1.0
]