data_[Hf6Tl3S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6128]
_cell_length_b [3.6128]
_cell_length_c [45.6413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf2TlS4]
_chemical_formula_sum '[Hf6 Tl3 S12]'
_cell_volume [515.9207]
_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  6  0.0000  0.0000  0.4299  1
  Tl  Tl1  3  0.0000  0.0000  0.0000  1
  S  S2  6  0.0000  0.0000  0.1281  1
  S  S3  6  0.0000  0.0000  0.7300  1
]