data_[P12H34S12N14O14]
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
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.6214]
_cell_length_b [11.6554]
_cell_length_c [11.7242]
_cell_angle_alpha [60.8444]
_cell_angle_beta [61.8962]
_cell_angle_gamma [72.8360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P6H17S6(NO)7]
_chemical_formula_sum '[P12 H34 S12 N14 O14]'
_cell_volume [1218.8931]
_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
[
  P  P0  2  0.0978  0.7797  0.9294  1
  P  P1  2  0.1111  0.0549  0.7072  1
  P  P2  2  0.1207  0.7847  0.1684  1
  P  P3  2  0.1410  0.2262  0.8118  1
  P  P4  2  0.1490  0.0589  0.0980  1
  P  P5  2  0.2787  0.9564  0.8721  1
  H  H6  2  0.0208  0.6949  0.6861  1
  H  H7  2  0.0309  0.4235  0.1642  1
  H  H8  2  0.0412  0.2441  0.1513  1
  H  H9  2  0.1333  0.8527  0.4826  1
  H  H10  2  0.1417  0.7334  0.4509  1
  H  H11  2  0.2341  0.2433  0.5751  1
  H  H12  2  0.2820  0.4468  0.1644  1
  H  H13  2  0.3129  0.3052  0.1728  1
  H  H14  2  0.3157  0.7126  0.4997  1
  H  H15  2  0.3365  0.3174  0.3518  1
  H  H16  2  0.3495  0.7672  0.0452  1
  H  H17  2  0.3609  0.3946  0.4173  1
  H  H18  2  0.4403  0.5816  0.3883  1
  H  H19  2  0.4620  0.7477  0.4296  1
  H  H20  2  0.4666  0.6233  0.1663  1
  H  H21  2  0.4669  0.5397  0.6345  1
  H  H22  2  0.4875  0.3687  0.9896  1
  S  S23  2  0.1357  0.6296  0.3308  1
  S  S24  2  0.1554  0.0415  0.5344  1
  S  S25  2  0.2067  0.6263  0.9074  1
  S  S26  2  0.2139  0.3833  0.7504  1
  S  S27  2  0.2850  0.0425  0.1538  1
  S  S28  2  0.4523  0.9817  0.7303  1
  N  N29  2  0.0267  0.7747  0.0974  1
  N  N30  2  0.0327  0.1826  0.1104  1
  N  N31  2  0.0540  0.9273  0.1925  1
  N  N32  2  0.1642  0.1844  0.6854  1
  N  N33  2  0.1677  0.9271  0.8308  1
  N  N34  2  0.1942  0.0824  0.9258  1
  N  N35  2  0.2609  0.8288  0.0287  1
  O  O36  2  0.0504  0.3298  0.2168  1
  O  O37  2  0.1480  0.7567  0.5185  1
  O  O38  2  0.3332  0.3100  0.4411  1
  O  O39  2  0.3474  0.3708  0.1747  1
  O  O40  2  0.4078  0.6740  0.4812  1
  O  O41  2  0.4623  0.5233  0.3393  1
  O  O42  2  0.4661  0.6808  0.0699  1
]