data_[Cs2Sc2Sn2S8]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6945]
_cell_length_b [6.9945]
_cell_length_c [8.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsScSnS4]
_chemical_formula_sum '[Cs2 Sc2 Sn2 S8]'
_cell_volume [417.3794]
_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  0.2835  0.2500  0.9305  1.0
  Sc  Sc1  2  0.3365  0.7500  0.5423  1.0
  Sn  Sn2  2  0.1479  0.2500  0.3562  1.0
  S  S3  4  0.4021  0.0030  0.3241  1.0
  S  S4  2  0.0163  0.2500  0.5940  1.0
  S  S5  2  0.1576  0.7500  0.8013  1.0
]