data_[Tm18Hf6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.2605]
_cell_length_b [11.2605]
_cell_length_c [12.9093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tm3HfS6]
_chemical_formula_sum '[Tm18 Hf6 S36]'
_cell_volume [1417.5791]
_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
[
  Tm  Tm0  18  0.0509  0.2718  0.6904  1.0
  Hf  Hf1  3  0.0000  0.0000  0.0000  1.0
  Hf  Hf2  3  0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0264  0.2034  0.8933  1.0
  S  S4  18  0.0311  0.1961  0.3849  1.0
]