data_[Cs6Hf2Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [6.6828]
_cell_length_b [11.5751]
_cell_length_c [8.3117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Hf(ScS3)2]
_chemical_formula_sum '[Cs6 Hf2 Sc4 S12]'
_cell_volume [619.4507]
_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
[
  Cs  Cs0  4  0.0000  0.1675  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc3  4  0.0000  0.3333  0.0000  1.0
  S  S4  8  0.2221  0.1637  0.1751  1.0
  S  S5  4  0.2310  0.5000  0.1755  1.0
]