data_[Ce12H2C6N4]
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
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6927]
_cell_length_b [3.6249]
_cell_length_c [7.2655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6HC3N2]
_chemical_formula_sum '[Ce12 H2 C6 N4]'
_cell_volume [403.2128]
_cell_formula_units_Z [2]
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  0.0012  0.0000  0.2609  1.0
  Ce  Ce1  4  0.1681  0.5000  0.0871  1.0
  Ce  Ce2  4  0.1688  0.5000  0.5816  1.0
  H  H3  2  0.0000  0.5000  0.0000  1.0
  C  C4  4  0.1694  0.0000  0.8360  1.0
  C  C5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.1657  0.0000  0.3331  1.0
]