data_[Ce6Se12]
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 [Cm]
_cell_length_a [7.6970]
_cell_length_b [13.3123]
_cell_length_c [5.5785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce6 Se12]'
_cell_volume [511.4021]
_cell_formula_units_Z [6]
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  0.2307  0.1680  0.5767  1.0
  Ce  Ce1  2  0.2897  0.5000  0.7775  1.0
  Se  Se2  4  0.0289  0.3532  0.4091  1.0
  Se  Se3  4  0.0299  0.8189  0.9288  1.0
  Se  Se4  2  0.4537  0.0000  0.8791  1.0
  Se  Se5  2  0.4537  0.5000  0.3745  1.0
]