data_[Ce2B6H60N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.6463]
_cell_length_b [10.4818]
_cell_length_c [6.7672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [CeB3(H5N)6]
_chemical_formula_sum '[Ce2 B6 H60 N12]'
_cell_volume [613.3026]
_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  2  0.0000  0.0000  0.8813  1
  B  B1  4  0.0146  0.2046  0.1516  1
  B  B2  2  0.0000  0.5000  0.5811  1
  H  H3  4  0.0030  0.2897  0.2727  1
  H  H4  4  0.0321  0.8967  0.2221  1
  H  H5  4  0.0352  0.4103  0.6882  1
  H  H6  4  0.0639  0.7708  0.0040  1
  H  H7  4  0.1024  0.8561  0.4786  1
  H  H8  4  0.1044  0.2578  0.6722  1
  H  H9  4  0.1068  0.5341  0.4759  1
  H  H10  4  0.1348  0.5338  0.1068  1
  H  H11  4  0.1499  0.1899  0.1014  1
  H  H12  4  0.1635  0.3837  0.0517  1
  H  H13  4  0.1683  0.4921  0.8778  1
  H  H14  4  0.1815  0.1426  0.5400  1
  H  H15  4  0.1837  0.7854  0.6684  1
  H  H16  4  0.2305  0.6938  0.2623  1
  H  H17  4  0.2370  0.4140  0.4275  1
  N  N18  4  0.1583  0.8732  0.6099  1
  N  N19  4  0.1621  0.1719  0.6824  1
  N  N20  4  0.2013  0.4746  0.0211  1
]