data_[Cs2Sc2Si2S8]
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
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1934]
_cell_length_b [6.7141]
_cell_length_c [9.3952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsScSiS4]
_chemical_formula_sum '[Cs2 Sc2 Si2 S8]'
_cell_volume [369.4209]
_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  0.2593  0.2500  0.0582  1.0
  Sc  Sc1  2  0.2173  0.2500  0.5433  1.0
  Si  Si2  2  0.2315  0.7500  0.3514  1.0
  S  S3  4  0.0045  0.0049  0.6814  1.0
  S  S4  2  0.4278  0.7500  0.2050  1.0
  S  S5  2  0.4615  0.7500  0.5721  1.0
]