data_3D\Atomistic\(7)
_audit_creation_date              2016-02-20
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    15.0000
_cell_length_b                    15.0000
_cell_length_c                    20.0000
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1     O     0.43195   0.56259   0.58140   0.00000  Uiso   1.00
H2     H     0.38512   0.35542   0.36262   0.00000  Uiso   1.00
H3     H     0.37468   0.51762   0.30933   0.00000  Uiso   1.00
O4     O     0.35897   0.34043   0.60858   0.00000  Uiso   1.00
O5     O     0.33468   0.34872   0.48373   0.00000  Uiso   1.00
O6     O     0.25981   0.48851   0.54821   0.00000  Uiso   1.00
H7     H     0.24966   0.46166   0.39095   0.00000  Uiso   1.00
O8     O     0.40947   0.49904   0.44058   0.00000  Uiso   1.00
O9     O     0.55089   0.35436   0.67147   0.00000  Uiso   1.00
O10    O     0.62579   0.52433   0.60987   0.00000  Uiso   1.00
O11    O     0.50894   0.38483   0.53406   0.00000  Uiso   1.00
O12    O     0.58134   0.49755   0.43406   0.00000  Uiso   1.00
Si13   Si    0.35547   0.46040   0.37425   0.00000  Uiso   1.00
H14    H     0.42338   0.57748   0.62894   0.00000  Uiso   1.00
H15    H     0.35521   0.27696   0.59760   0.00000  Uiso   1.00
Sn16   Sn    0.38852   0.44556   0.55108   0.00000  Uiso   1.00
C17    C     0.64045   0.37840   0.65682   0.00000  Uiso   1.00
C18    C     0.65117   0.43613   0.59324   0.00000  Uiso   1.00
C19    C     0.60035   0.39930   0.53014   0.00000  Uiso   1.00
C20    C     0.63026   0.45412   0.47142   0.00000  Uiso   1.00
H21    H     0.68138   0.31493   0.65048   0.00000  Uiso   1.00
H22    H     0.72302   0.43319   0.58007   0.00000  Uiso   1.00
H23    H     0.63281   0.33316   0.52134   0.00000  Uiso   1.00
H24    H     0.52101   0.33823   0.62963   0.00000  Uiso   1.00
H25    H     0.62019   0.56303   0.57095   0.00000  Uiso   1.00
H26    H     0.70354   0.45526   0.46242   0.00000  Uiso   1.00
H27    H     0.27491   0.36922   0.46982   0.00000  Uiso   1.00
H28    H     0.37201   0.34176   0.44313   0.00000  Uiso   1.00
H29    H     0.47838   0.50044   0.43791   0.00000  Uiso   1.00
H30    H     0.20753   0.45601   0.53164   0.00000  Uiso   1.00
H31    H     0.66917   0.41833   0.70028   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1     H14     0.985   .     S
O1     Sn16    1.968   .     S
H2     Si13    1.653   .     S
H3     Si13    1.583   .     S
O4     H15     0.979   .     S
O4     Sn16    2.001   .     S
O5     Sn16    2.139   .     S
O5     H27     0.988   .     S
O5     H28     0.992   .     S
O6     Sn16    2.036   .     S
O6     H30     0.981   .     S
H7     Si13    1.622   .     S
O8     Si13    1.659   .     S
O8     Sn16    2.372   .     S
O8     H29     1.035   .     S
O9     C17     1.421   .     S
O9     H24     0.980   .     S
O10    C18     1.416   .     S
O10    H25     0.975   .     S
O11    Sn16    2.051   .     S
O11    C19     1.390   .     S
O12    C20     1.233   .     D
C17    C18     1.547   .     S
C17    H21     1.140   .     S
C17    H31     1.140   .     S
C18    C19     1.574   .     S
C18    H22     1.110   .     S
C19    C20     1.502   .     S
C19    H23     1.119   .     S
C20    H26     1.114   .     S
