data_[Sm18Hf3S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  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 [12.0386]
_cell_length_b [12.0386]
_cell_length_c [11.4348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm6HfS12]
_chemical_formula_sum '[Sm18 Hf3 S36]'
_cell_volume [1435.2087]
_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
[
  Sm  Sm0  18  0.0561  0.6075  0.3137  1
  Hf  Hf1  3  0.0000  0.0000  0.0000  1
  S  S2  18  0.0418  0.8213  0.3996  1
  S  S3  18  0.0508  0.8516  0.8837  1
]