data_[Cs2Sc2Sn2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9424]
_cell_length_b [7.3204]
_cell_length_c [9.2883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsScSnSe4]
_chemical_formula_sum '[Cs2 Sc2 Sn2 Se8]'
_cell_volume [470.7406]
_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  0.2731  0.2500  0.9390  1.0
  Sc  Sc1  2  0.3341  0.7500  0.5444  1.0
  Sn  Sn2  2  0.1546  0.2500  0.3558  1.0
  Se  Se3  4  0.4095  0.5028  0.3184  1.0
  Se  Se4  2  0.0192  0.2500  0.5980  1.0
  Se  Se5  2  0.1546  0.7500  0.8070  1.0
]