data_[Ce8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4522]
_cell_length_b [12.9157]
_cell_length_c [7.3725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Se3]
_chemical_formula_sum '[Ce8 Se12]'
_cell_volume [669.7128]
_cell_formula_units_Z [4]
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  0.0000  0.3300  0.5000  1.0
  Ce  Ce1  2  0.0000  0.0000  0.5000  1.0
  Ce  Ce2  2  0.0000  0.5000  0.0000  1.0
  Se  Se3  8  0.2495  0.6606  0.2626  1.0
  Se  Se4  4  0.2307  0.5000  0.7348  1.0
]