data_[K4Ce2Sc4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9787]
_cell_length_b [12.1804]
_cell_length_c [8.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ce(ScSe3)2]
_chemical_formula_sum '[K4 Ce2 Sc4 Se12]'
_cell_volume [668.6278]
_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
[
  K  K0  4  0.0000  0.1644  0.0000  1.0
  Ce  Ce1  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc2  4  0.0000  0.3328  0.5000  1.0
  Se  Se3  8  0.2362  0.1728  0.6945  1.0
  Se  Se4  4  0.2174  0.5000  0.6946  1.0
]