data_[Cs4Sc4Ti2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4582]
_cell_length_b [11.1515]
_cell_length_c [8.4776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Sc2TiS6]
_chemical_formula_sum '[Cs4 Sc4 Ti2 S12]'
_cell_volume [588.7842]
_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  0.1684  0.0000  1.0
  Sc  Sc1  4  0.0000  0.3327  0.5000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2193  0.1586  0.6702  1.0
  S  S4  4  0.2392  0.5000  0.6688  1.0
]