data_[Ce4B24Br4O54]
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
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.2727]
_cell_length_b [14.0978]
_cell_length_c [9.8939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ce2B12Br2O27]
_chemical_formula_sum '[Ce4 B24 Br4 O54]'
_cell_volume [1153.9024]
_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  0.0941  0.8370  0.4572  1
  Ce  Ce1  2  0.4051  0.1672  0.0400  1
  B  B2  2  0.0038  0.1931  0.0447  1
  B  B3  2  0.0500  0.2404  0.2821  1
  B  B4  2  0.0550  0.2454  0.8122  1
  B  B5  2  0.2044  0.8035  0.0845  1
  B  B6  2  0.2073  0.8053  0.8241  1
  B  B7  2  0.2495  0.9499  0.9591  1
  B  B8  2  0.2564  0.0511  0.5419  1
  B  B9  2  0.2930  0.1963  0.6757  1
  B  B10  2  0.2948  0.1967  0.4140  1
  B  B11  2  0.4459  0.7573  0.2181  1
  B  B12  2  0.4469  0.7559  0.6895  1
  B  B13  2  0.4928  0.8053  0.4531  1
  Br  Br14  2  0.2085  0.5575  0.4371  1
  Br  Br15  2  0.3113  0.4177  0.0384  1
  O  O16  2  0.0389  0.9528  0.3467  1
  O  O17  2  0.0712  0.6024  0.9740  1
  O  O18  2  0.0983  0.7849  0.7093  1
  O  O19  2  0.1019  0.7760  0.1993  1
  O  O20  2  0.1066  0.2002  0.1658  1
  O  O21  2  0.1176  0.2149  0.9332  1
  O  O22  2  0.1290  0.7668  0.9528  1
  O  O23  2  0.1337  0.2427  0.4018  1
  O  O24  2  0.1357  0.4441  0.4731  1
  O  O25  2  0.1398  0.2488  0.6936  1
  O  O26  2  0.2185  0.9555  0.5362  1
  O  O27  2  0.2210  0.9037  0.0780  1
  O  O28  2  0.2357  0.9051  0.8370  1
  O  O29  2  0.2642  0.0966  0.6636  1
  O  O30  2  0.2819  0.0964  0.4221  1
  O  O31  2  0.2948  0.0445  0.9667  1
  O  O32  2  0.2995  0.4736  0.8116  1
  O  O33  2  0.3617  0.7532  0.8076  1
  O  O34  2  0.3657  0.7574  0.0976  1
  O  O35  2  0.3705  0.2338  0.5461  1
  O  O36  2  0.3727  0.5763  0.9929  1
  O  O37  2  0.3832  0.7906  0.3369  1
  O  O38  2  0.3850  0.7858  0.5688  1
  O  O39  2  0.3967  0.2235  0.2985  1
  O  O40  2  0.4031  0.2161  0.7900  1
  O  O41  2  0.4302  0.3958  0.5492  1
  O  O42  2  0.4679  0.0411  0.1722  1
]