data_[Li4Hf4Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2815]
_cell_length_b [10.9172]
_cell_length_c [6.5504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Hf2ScS6]
_chemical_formula_sum '[Li4 Hf4 Sc2 S12]'
_cell_volume [425.7912]
_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  0.1668  0.0000  1
  Hf  Hf1  4  0.0000  0.3342  0.5000  1
  Sc  Sc2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.2476  0.1696  0.7401  1
  S  S4  4  0.2444  0.5000  0.7404  1
]