data_[Ce24Se48]
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 [Cmc2_1]
_cell_length_a [23.6893]
_cell_length_b [29.6901]
_cell_length_c [8.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce24 Se48]'
_cell_volume [6028.7251]
_cell_formula_units_Z [24]
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  8  0.2043  0.4516  0.7730  1
  Ce  Ce1  8  0.2063  0.2111  0.3540  1
  Ce  Ce2  4  0.0000  0.2738  0.2526  1
  Ce  Ce3  4  0.0000  0.3764  0.7512  1
  Se  Se4  8  0.0940  0.4274  0.8028  1
  Se  Se5  8  0.0944  0.2224  0.2931  1
  Se  Se6  8  0.2281  0.4804  0.4776  1
  Se  Se7  8  0.2292  0.1210  0.3361  1
  Se  Se8  8  0.2296  0.2417  0.6469  1
  Se  Se9  4  0.0000  0.3059  0.9547  1
  Se  Se10  4  0.0000  0.3454  0.4518  1
]