data_[Ce6Y2Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0746]
_cell_length_b [7.8300]
_cell_length_c [12.6603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce3YSe6]
_chemical_formula_sum '[Ce6 Y2 Se12]'
_cell_volume [587.1524]
_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  0.2046  0.1033  0.7478  1.0
  Ce  Ce1  2  0.5000  0.0000  0.5000  1.0
  Y  Y2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0916  0.1848  0.4234  1.0
  Se  Se4  4  0.2465  0.6806  0.4211  1.0
  Se  Se5  4  0.4030  0.0606  0.2454  1.0
]