data_[P8H128C56Se8Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2892]
_cell_length_b [9.4570]
_cell_length_c [16.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PH16C7SeBr2]
_chemical_formula_sum '[P8 H128 C56 Se8 Br16]'
_cell_volume [2360.9333]
_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
[
  P  P0  8  0.2060  0.0762  0.3969  1
  H  H1  8  0.0145  0.0156  0.3649  1
  H  H2  8  0.0241  0.1324  0.9356  1
  H  H3  8  0.0630  0.0347  0.4795  1
  H  H4  8  0.0853  0.4172  0.6579  1
  H  H5  8  0.0905  0.3672  0.0603  1
  H  H6  8  0.0924  0.2739  0.8490  1
  H  H7  8  0.0943  0.1356  0.7746  1
  H  H8  8  0.0963  0.3278  0.5648  1
  H  H9  8  0.1314  0.4517  0.9823  1
  H  H10  8  0.1659  0.2850  0.6711  1
  H  H11  8  0.1690  0.1825  0.5152  1
  H  H12  8  0.1830  0.1249  0.9737  1
  H  H13  8  0.1900  0.3107  0.0494  1
  H  H14  8  0.1908  0.2268  0.8310  1
  H  H15  8  0.2165  0.4552  0.1821  1
  H  H16  8  0.2263  0.3926  0.4514  1
  C  C17  8  0.0564  0.0357  0.9237  1
  Se  Se18  8  0.1256  0.1999  0.2783  1
  C  C19  8  0.1302  0.1839  0.8372  1
  C  C20  8  0.1324  0.3713  0.6287  1
  C  C21  8  0.1427  0.0780  0.9120  1
  C  C22  8  0.1498  0.4043  0.0478  1
  C  C23  8  0.1933  0.4892  0.6191  1
  C  C24  8  0.2301  0.1768  0.4997  1
  Br  Br25  8  0.0494  0.3457  0.3715  1
  Br  Br26  8  0.1852  0.0599  0.1690  1
]