data_[Ba3Li6Hf9S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.4529]
_cell_length_b [7.4529]
_cell_length_c [23.5157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaLi2Hf3S8]
_chemical_formula_sum '[Ba3 Li6 Hf9 S24]'
_cell_volume [1131.2091]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.1313  1.0
  Li  Li1  3  0.0000  0.0000  0.5443  1.0
  Li  Li2  3  0.0000  0.0000  0.9775  1.0
  Hf  Hf3  9  0.1698  0.3397  0.3209  1.0
  S  S4  9  0.0130  0.5065  0.2584  1.0
  S  S5  9  0.1730  0.3459  0.0461  1.0
  S  S6  3  0.0000  0.0000  0.2616  1.0
  S  S7  3  0.0000  0.0000  0.7166  1.0
]