data_[Li6Tb4Hf2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tb  1.1000  1.7500  0.9815
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5977]
_cell_length_b [11.4387]
_cell_length_c [6.5498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Tb2HfS6]
_chemical_formula_sum '[Li6 Tb4 Hf2 S12]'
_cell_volume [465.7983]
_cell_formula_units_Z [2]
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
[
  Li  Li0  4  0.0000  0.1604  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Tb  Tb2  4  0.0000  0.3326  0.0000  1.0
  Hf  Hf3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2417  0.1573  0.2522  1.0
  S  S5  4  0.2332  0.0000  0.7519  1.0
]