data_[Ce12C4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1601]
_cell_length_b [12.2988]
_cell_length_c [7.3227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3CSe3]
_chemical_formula_sum '[Ce12 C4 Se12]'
_cell_volume [721.4114]
_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  8  0.1948  0.3495  0.7214  1
  Ce  Ce1  4  0.1046  0.0000  0.8152  1
  Se  Se2  4  0.0000  0.1656  0.5000  1
  Se  Se3  4  0.0000  0.2467  0.0000  1
  Se  Se4  4  0.1057  0.5000  0.3499  1
  C  C5  4  0.1727  0.0000  0.1463  1
]