data_[Ce3Y6Sc3Se18]
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 [R3]
_cell_length_a [7.1935]
_cell_length_b [7.1935]
_cell_length_c [19.3804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CeY2ScSe6]
_chemical_formula_sum '[Ce3 Y6 Sc3 Se18]'
_cell_volume [868.5040]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1848  1.0
  Y  Y1  3  0.0000  0.0000  0.4826  1.0
  Y  Y2  3  0.0000  0.0000  0.9880  1.0
  Sc  Sc3  3  0.0000  0.0000  0.6779  1.0
  Se  Se4  9  0.0113  0.7128  0.5860  1.0
  Se  Se5  9  0.0266  0.3421  0.7491  1.0
]