data_[Cs2Sc2Ti2S8]
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 [P2_1/m]
_cell_length_a [6.4237]
_cell_length_b [6.8270]
_cell_length_c [9.4694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsScTiS4]
_chemical_formula_sum '[Cs2 Sc2 Ti2 S8]'
_cell_volume [393.6170]
_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  2  0.2144  0.2500  0.9472  1.0
  Sc  Sc1  2  0.3443  0.7500  0.5416  1.0
  Ti  Ti2  2  0.1054  0.2500  0.3522  1.0
  S  S3  4  0.3323  0.0012  0.3240  1.0
  S  S4  2  0.0803  0.2500  0.5779  1.0
  S  S5  2  0.2459  0.7500  0.7963  1.0
]