data_[C60Br28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.6896]
_cell_length_b [12.9802]
_cell_length_c [13.0920]
_cell_angle_alpha [60.4894]
_cell_angle_beta [62.6246]
_cell_angle_gamma [84.8641]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C15Br7]
_chemical_formula_sum '[C60 Br28]'
_cell_volume [1640.1146]
_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
[
  C  C0  2  0.1873  0.3788  0.2914  1
  C  C1  2  0.1922  0.3902  0.0827  1
  C  C2  2  0.1942  0.5874  0.0940  1
  C  C3  2  0.2110  0.3289  0.2036  1
  C  C4  2  0.2124  0.5144  0.2129  1
  C  C5  2  0.2165  0.5236  0.0178  1
  C  C6  2  0.2752  0.3518  0.3455  1
  C  C7  2  0.2791  0.2422  0.2027  1
  C  C8  2  0.2823  0.5596  0.2398  1
  C  C9  2  0.2838  0.3465  0.9954  1
  C  C10  2  0.2883  0.7003  0.9894  1
  C  C11  2  0.2904  0.5971  0.8849  1
  C  C12  2  0.3138  0.4614  0.3410  1
  C  C13  2  0.3170  0.2336  0.0802  1
  C  C14  2  0.3283  0.7211  0.8520  1
  C  C15  2  0.3374  0.1897  0.2891  1
  C  C16  2  0.3431  0.2662  0.3445  1
  C  C17  2  0.3469  0.6863  0.1531  1
  C  C18  2  0.3535  0.5519  0.7912  1
  C  C19  2  0.3564  0.4192  0.8639  1
  C  C20  2  0.3569  0.7454  0.0161  1
  C  C21  2  0.4451  0.4819  0.2954  1
  C  C22  2  0.4485  0.2318  0.0141  1
  C  C23  2  0.4609  0.7629  0.7638  1
  C  C24  2  0.4642  0.2726  0.3387  1
  C  C25  2  0.4694  0.1919  0.2089  1
  C  C26  2  0.4778  0.6937  0.1187  1
  C  C27  2  0.4784  0.3947  0.7894  1
  C  C28  2  0.4806  0.8210  0.9109  1
  C  C29  2  0.4862  0.6043  0.7062  1
  Br  Br30  2  0.0139  0.3148  0.4438  1
  Br  Br31  2  0.0231  0.3313  0.1340  1
  Br  Br32  2  0.0273  0.6317  0.1508  1
  Br  Br33  2  0.0771  0.1041  0.7394  1
  Br  Br34  2  0.1563  0.1106  0.8647  1
  Br  Br35  2  0.2188  0.4495  0.5212  1
  Br  Br36  2  0.2208  0.0875  0.1224  1
  Br  Br37  2  0.2403  0.8437  0.7653  1
  Br  Br38  2  0.2469  0.0195  0.4376  1
  Br  Br39  2  0.2618  0.7811  0.2448  1
  Br  Br40  2  0.2735  0.5910  0.6764  1
  Br  Br41  2  0.4550  0.1571  0.5198  1
  Br  Br42  2  0.4735  0.3310  0.6770  1
  Br  Br43  2  0.4758  0.9980  0.8502  1
]