data_[Cs2Sc2Fe2Se6]
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
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6397]
_cell_length_b [3.9697]
_cell_length_c [10.0992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsScFeSe3]
_chemical_formula_sum '[Cs2 Sc2 Fe2 Se6]'
_cell_volume [351.4226]
_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  0.2183  0.2500  0.2416  1.0
  Sc  Sc1  2  0.3363  0.7500  0.8609  1.0
  Fe  Fe2  2  0.0739  0.2500  0.5918  1.0
  Se  Se3  2  0.1320  0.2500  0.8492  1.0
  Se  Se4  2  0.2066  0.7500  0.5500  1.0
  Se  Se5  2  0.4771  0.7500  0.1504  1.0
]