data_[Cs4Sc4U2Se12]
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
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9787]
_cell_length_b [12.1531]
_cell_length_c [8.8691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Sc2USe6]
_chemical_formula_sum '[Cs4 Sc4 U2 Se12]'
_cell_volume [725.7731]
_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  4  0.0000  0.1658  0.0000  1
  Sc  Sc1  4  0.0000  0.3328  0.5000  1
  U  U2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.2302  0.1705  0.6773  1
  Se  Se4  4  0.2158  0.5000  0.6774  1
]