data_[Hf18Cu6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.4509]
_cell_length_b [10.4509]
_cell_length_c [12.8553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf3CuS6]
_chemical_formula_sum '[Hf18 Cu6 S36]'
_cell_volume [1215.9634]
_cell_formula_units_Z [6]
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  18  0.0503  0.4469  0.3694  1
  Cu  Cu1  3  -0.0000  0.0000  0.5000  1
  Cu  Cu2  3  0.0000  0.0000  0.0000  1
  S  S3  18  0.0090  0.2014  0.8904  1
  S  S4  18  0.0328  0.1925  0.3739  1
]