data_[C56Se8N8F40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0793]
_cell_length_b [5.9595]
_cell_length_c [29.4518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C7SeNF5]
_chemical_formula_sum '[C56 Se8 N8 F40]'
_cell_volume [1747.8989]
_cell_formula_units_Z [8]
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  4  0.0406  0.0095  0.7968  1
  C  C1  4  0.0590  0.5252  0.6336  1
  C  C2  4  0.0597  0.1134  0.8907  1
  C  C3  4  0.0692  0.0265  0.1803  1
  C  C4  4  0.0750  0.0262  0.4515  1
  Se  Se5  4  0.0756  0.1625  0.9561  1
  C  C6  4  0.1599  0.0976  0.8205  1
  C  C7  4  0.1684  0.1474  0.8672  1
  C  C8  4  0.3373  0.0230  0.6317  1
  C  C9  4  0.3678  0.5278  0.1784  1
  Se  Se10  4  0.3945  0.1587  0.5420  1
  C  C11  4  0.4026  0.0301  0.0471  1
  C  C12  4  0.4052  0.5999  0.8215  1
  C  C13  4  0.4343  0.1104  0.6074  1
  C  C14  4  0.4370  0.6463  0.8684  1
  C  C15  4  0.4967  0.0117  0.7020  1
  N  N16  4  0.0736  0.6709  0.9507  1
  N  N17  4  0.4064  0.6667  0.5471  1
  F  F18  4  0.0312  0.5368  0.2517  1
  F  F19  4  0.1674  0.0113  0.1129  1
  F  F20  4  0.1841  0.1103  0.2037  1
  F  F21  4  0.2103  0.5126  0.1109  1
  F  F22  4  0.2666  0.1278  0.7986  1
  F  F23  4  0.2728  0.6107  0.2013  1
  F  F24  4  0.2795  0.6334  0.7991  1
  F  F25  4  0.2858  0.2279  0.8895  1
  F  F26  4  0.3380  0.7249  0.8900  1
  F  F27  4  0.4745  0.0353  0.2528  1
]