data_[Ce12H8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0488]
_cell_length_b [11.0209]
_cell_length_c [14.6037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce3H2Se3]
_chemical_formula_sum '[Ce12 H8 Se12]'
_cell_volume [651.6407]
_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  0.0000  0.3598  0.5539  1
  Ce  Ce1  4  0.0000  0.3455  0.2500  1
  H  H2  8  0.0000  0.2340  0.0838  1
  Se  Se3  8  0.0000  0.0748  0.6028  1
  Se  Se4  4  0.0000  0.3584  0.7500  1
]