data_[Hg8P6H20C6N2O22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  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 [8.2757]
_cell_length_b [8.6095]
_cell_length_c [10.7067]
_cell_angle_alpha [91.6867]
_cell_angle_beta [103.3016]
_cell_angle_gamma [93.9405]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg4P3H10C3NO11]
_chemical_formula_sum '[Hg8 P6 H20 C6 N2 O22]'
_cell_volume [739.8235]
_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
[
  Hg  Hg0  2  0.0749  0.6022  0.6402  1
  Hg  Hg1  2  0.0880  0.9338  0.3730  1
  Hg  Hg2  2  0.1978  0.2892  0.4797  1
  Hg  Hg3  2  0.3455  0.7715  0.4120  1
  P  P4  2  0.0562  0.6304  0.9915  1
  P  P5  2  0.3194  0.0710  0.7306  1
  P  P6  2  0.4861  0.4285  0.3071  1
  H  H7  2  0.0055  0.6780  0.2105  1
  H  H8  2  0.0188  0.1181  0.1399  1
  H  H9  2  0.0787  0.9490  0.1108  1
  H  H10  2  0.1818  0.3092  0.7829  1
  H  H11  2  0.2983  0.2618  0.1431  1
  H  H12  2  0.3178  0.9269  0.9503  1
  H  H13  2  0.3948  0.9932  0.1947  1
  H  H14  2  0.3972  0.7361  0.0155  1
  H  H15  2  0.4287  0.3893  0.0733  1
  H  H16  2  0.4949  0.8809  0.6777  1
  C  C17  2  0.3885  0.8255  0.9451  1
  C  C18  2  0.4261  0.3126  0.1525  1
  C  C19  2  0.4851  0.9391  0.7679  1
  N  N20  2  0.4724  0.8167  0.8582  1
  O  O21  2  0.0731  0.3431  0.7328  1
  O  O22  2  0.0812  0.6933  0.8675  1
  O  O23  2  0.1059  0.7425  0.1058  1
  O  O24  2  0.1156  0.0554  0.1481  1
  O  O25  2  0.1307  0.4589  0.0191  1
  O  O26  2  0.1563  0.9639  0.6804  1
  O  O27  2  0.3215  0.1752  0.8474  1
  O  O28  2  0.3287  0.5161  0.6721  1
  O  O29  2  0.3672  0.5564  0.2840  1
  O  O30  2  0.3726  0.1532  0.6171  1
  O  O31  2  0.4577  0.3189  0.4139  1
]