data_[B3H18C3N9F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.4586]
_cell_length_b [7.4586]
_cell_length_c [9.6565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BH6CN3F4]
_chemical_formula_sum '[B3 H18 C3 N9 F12]'
_cell_volume [465.2312]
_cell_formula_units_Z [3]
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
[
  B  B0  3  0.0000  0.0000  0.5860  1.0
  H  H1  18  0.0266  0.2873  0.9909  1.0
  C  C2  3  0.0000  0.0000  0.9852  1.0
  N  N3  9  0.1036  0.2071  0.9847  1.0
  F  F4  9  0.2072  0.1036  0.6378  1.0
  F  F5  3  0.0000  0.0000  0.4414  1.0
]