data_[Ce4Y6Sc2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Y  1.2200  1.8000  1.0400
  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 [17.8637]
_cell_length_b [4.0740]
_cell_length_c [8.2474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Y3ScSe6]
_chemical_formula_sum '[Ce4 Y6 Sc2 Se12]'
_cell_volume [583.1247]
_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
[
  Ce  Ce0  4  0.1668  0.0000  0.3349  1
  Y  Y1  4  0.1693  0.0000  0.8340  1
  Y  Y2  2  0.0000  0.5000  0.5000  1
  Sc  Sc3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.0032  0.0000  0.7624  1
  Se  Se5  4  0.1615  0.5000  0.0742  1
  Se  Se6  4  0.1637  0.5000  0.5898  1
]