data_kaolinite-MeCOK-H2O
_audit_creation_date              2014-12-03
_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                    5.2597
_cell_length_b                    9.0844
_cell_length_c                    14.2006
_cell_angle_alpha                 91.2483
_cell_angle_beta                  105.1251
_cell_angle_gamma                 90.0442
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
Al1    Al    0.35338   0.49613   0.25884   0.04000  Uiso   1.00
Al2    Al    0.85059   0.33847   0.25624   0.04000  Uiso   1.00
Si3    Si    1.04121   0.34928   0.05173   0.04200  Uiso   1.00
Si4    Si    0.54867   0.17651   0.05115   0.04200  Uiso   1.00
O5     O     0.10416   0.36166   0.16998   0.04400  Uiso   1.00
O6     O     0.15863   0.67320   0.16487   0.04400  Uiso   1.00
O7     O     0.03875   0.51006  -0.00001   0.04400  Uiso   1.00
O8     O     0.25413   0.24725   0.01523   0.04400  Uiso   1.00
O9     O     0.24364   0.77441  -0.00132   0.04400  Uiso   1.00
O10    O     0.09318   0.98214   0.17156   0.03900  Uiso   1.00
O11    O     1.01063   0.16757   0.31784   0.03900  Uiso   1.00
O12    O     0.10089   0.47680   0.32771   0.03900  Uiso   1.00
O13    O     0.06163   0.85266   0.31591   0.03900  Uiso   1.00
H14    H     0.18448   0.07570   0.17119   0.06248  Uani   1.00
H15    H     0.09845   0.17145   0.38714   0.04810  Uani   1.00
H16    H     0.13529   0.48307   0.40224   0.05904  Uani   1.00
H17    H     0.66809   0.36824   0.40217   0.04915  Uani   1.00
Al18   Al    0.83386   0.99931   0.24809   0.04000  Uiso   1.00
Al19   Al    0.32505   0.83661   0.24644   0.04000  Uiso   1.00
Si20   Si    0.53553   0.84809   0.04680   0.04200  Uiso   1.00
Si21   Si    0.04777   0.67831   0.04741   0.04200  Uiso   1.00
O22    O     0.59528   0.85496   0.16482   0.04400  Uiso   1.00
O23    O     0.65877   0.17273   0.16928   0.04400  Uiso   1.00
O24    O     0.53669   0.01200   0.00123   0.04400  Uiso   1.00
O25    O     0.74958   0.74380   0.01208   0.04400  Uiso   1.00
O26    O     0.74694   0.27957   0.00911   0.04400  Uiso   1.00
O27    O     0.60659   0.47952   0.18342   0.03900  Uiso   1.00
O28    O     0.50710   0.67623   0.31739   0.03900  Uiso   1.00
O29    O     0.56695   0.98207   0.31542   0.03900  Uiso   1.00
O30    O     0.59810   0.35242   0.33191   0.03900  Uiso   1.00
H31    H     0.69477   0.57477   0.18489   0.06248  Uani   1.00
H32    H     0.57932   0.68648   0.38775   0.04810  Uani   1.00
H33    H     0.49798   0.07568   0.33292   0.05904  Uani   1.00
H34    H    -0.01524   0.76202   0.33232   0.04915  Uani   1.00
K35    K    -0.63439   1.49463   1.85019   0.00000  Uiso   1.00
O36    O    -0.71329   1.57237   1.67368   0.00000  Uiso   1.00
C37    C    -0.69793   1.55448   1.58621   0.00000  Uiso   1.00
O38    O    -0.85435   1.47495   1.51917   0.00000  Uiso   1.00
C39    C    -0.47803   1.63692   1.55715   0.00000  Uiso   1.00
H40    H    -0.56940   1.71242   1.49859   0.00000  Uiso   1.00
H41    H    -0.35563   1.70101   1.61865   0.00000  Uiso   1.00
H42    H    -0.34849   1.55947   1.53124   0.00000  Uiso   1.00
O43    O     0.16657   0.22326   0.79361   0.00000  Uiso   1.00
H44    H     0.11739   0.19217   0.72514   0.00000  Uiso   1.00
H45    H     0.11653   0.14355   0.83016   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
Al1    O5      1.967   .     S
Al1    O6      2.191   .     S
Al1    O12     1.854   .     S
Al1    O30     1.950   .     S
Al1    O28     1.900   .     S
Al1    O27     1.919   .     S
Al2    O11     1.887   .     S
Al2    O27     1.930   .     S
Al2    O23     2.019   .     S
Al2    O30     1.917   .     S
Al2    O5      2.046   1_655 S
Al2    O12     1.894   1_655 S
Si3    O26     1.630   .     S
Si3    O5      1.626   1_655 S
Si3    O7      1.648   1_655 S
Si3    O8      1.633   1_655 S
Si4    O8      1.636   .     S
Si4    O26     1.633   .     S
Si4    O24     1.634   .     S
Si4    O23     1.627   .     S
O5     Al2     2.046   1_455 S
O5     Si3     1.626   1_455 S
O6     Al19    1.925   .     S
O6     Si21    1.619   .     S
O7     Si21    1.652   .     S
O7     Si3     1.648   1_455 S
O8     Si3     1.633   1_455 S
O9     Si20    1.644   .     S
O9     Si21    1.643   .     S
O10    Al19    1.937   .     S
O10    H14     0.977   1_565 S
O10    Al18    1.958   1_455 S
O11    H15     0.972   1_655 S
O11    Al18    1.906   1_545 S
O12    H16     1.026   .     S
O12    Al2     1.894   1_455 S
O13    Al19    1.903   .     S
O13    H34     0.976   .     S
O13    Al18    1.896   1_455 S
H14    O10     0.977   1_545 S
H15    O11     0.972   1_455 S
H17    O30     0.977   .     S
Al18   O22     1.962   .     S
Al18   O29     1.902   .     S
Al18   O10     1.958   1_655 S
Al18   O11     1.906   1_565 S
Al18   O13     1.896   1_655 S
Al18   O23     2.031   1_565 S
Al19   O22     2.064   .     S
Al19   O28     1.902   .     S
Al19   O29     1.901   .     S
Si20   O22     1.622   .     S
Si20   O25     1.637   .     S
Si20   O24     1.637   1_565 S
Si21   O25     1.634   1_455 S
O23    Al18    2.031   1_545 S
O24    Si20    1.637   1_545 S
O25    Si21    1.634   1_655 S
O27    H31     0.979   .     S
O28    H32     0.974   .     S
O29    H33     0.977   1_565 S
H33    O29     0.977   1_545 S
K35    O36     2.547   .     S
O36    C37     1.272   .     S
C37    O38     1.291   .     S
C37    C39     1.527   .     S
C39    H40     1.100   .     S
C39    H41     1.095   .     S
C39    H42     1.102   .     S
O43    H44     0.974   .     S
O43    H45     0.975   .     S
