data_ITQ-39_B

#*********************************************************************************
#
# Crystallographic Information File for ITQ-39 (Polymorph B) 
#
# Reference : 
#   Wilhammar, T., Sun, J., Wan, W., Oleynikov, P., Zhang, D., Zou, X., Moliner, M., Gonzalez, J., Martinez, C., Rey, F. and Corma, A.
#   Nature Chemistry, 4, 188-194, (2012)
#

#***********************************************************************************************
#
# CIF taken from the IZA-SC Database of Disordered Zeolite Structures
# Ch. Baerlocher, L.B. McCusker, H. Gies und B. Marler
# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#***********************************************************************************************

_chemical_name_systematic 'ITQ-39 (Polymorph B)'

_cell_length_a      24.09
_cell_length_b      12.46
_cell_length_c      14.18 
_cell_angle_alpha   72.6 
_cell_angle_beta    123.21 
_cell_angle_gamma   90.099

_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic

 loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1     Si    0.05118    0.48326    0.9145   
Si2     Si    0.07319    0.70988    0.79603  
Si3     Si    0.05947    0.85844    0.92047  
Si4     Si    0.15689    0.80894    0.70377  
Si5     Si    0.07623    0.89553    0.42636  
Si6     Si    0.16663    0.85646    0.348    
Si7     Si    0.10282    0.72813    0.18025  
Si8     Si    0.09075    1.108      0.16712  
Si9     Si    0.31002    0.85386    0.56541  
Si10    Si    0.3027     0.71423    0.78155  
Si11    Si    0.39438    0.47975    0.92048  
Si12    Si    0.49165    0.50968    0.83338  
Si13    Si    0.45564    0.75677    0.66264  
Si14    Si    0.4895     0.89243    0.832    
Si15    Si    0.39313    0.8653     0.91188  
Si16    Si    0.47573    0.88864    0.47043  
Si17    Si    0.47226    1.13265    0.45903  
Si18    Si    0.45463    1.14039    0.6528   
Si19    Si    0.48513    1.27015    0.82368  
Si20    Si    0.38994    1.24312    0.90482  
Si21    Si    0.29893    1.10006    0.77693  
Si22    Si    0.30986    1.10878    0.56522  
Si23    Si    0.16424    1.24187    0.33952  
Si24    Si    0.09989    1.48883    0.16625  
Si25    Si    0.07223    1.14469    0.41639  
Si26    Si    0.15326    1.0579     0.69428  
Si27    Si    0.06962    1.09798    0.78603  
Si28    Si    0.04616    1.24188    0.90564  
O1      O     0.07172    0.35825    0.92009  
O2      O     0.07004    0.57673    0.83631  
O3      O     0.00294    0.77993    0.67198  
O4      O     0.08731    0.75881    0.89795  
O5      O     0.0813     0.97473    0.87854  
O6      O     0.13344    0.72279    0.77851  
O7      O     0.16869    0.92066    0.74049  
O8      O     0.22562    0.74717    0.73433  
O9      O     0.09866    0.8455     0.56278  
O10     O     0.00265    0.87313    0.33934  
O11     O     0.13009    0.83385    0.41634  
O12     O     0.16076    0.75619    0.29532  
O13     O     0.08991    0.82082    0.06072  
O14     O     0.03478    0.73409    0.1749   
O15     O     0.12594    0.60205    0.19154  
O16     O     0.12941    0.97675    0.2383   
O17     O     0.07519    1.14789    0.03538  
O18     O     0.02131    1.12133    0.1561   
O19     O     0.13707    1.18631    0.23761  
O20     O     0.24432    0.8591     0.4385   
O21     O     0.31072    0.97727    0.5773   
O22     O     0.37638    0.81261    0.57467  
O23     O     0.30975    0.76227    0.67163  
O24     O     0.35028    0.7671     0.88251  
O25     O     0.32667    0.577      0.8394   
O26     O     0.37413    0.3568     0.92341  
O27     O     0.43645    0.50396    0.86296  
O28     O     0.50271    0.39569    0.8102   
O29     O     0.56178    0.51914    0.9452   
O30     O     0.46628    0.61975    0.71521  
O31     O     0.49094    0.80299    0.77225  
O32     O     0.55563    0.85354    0.96758  
O33     O     0.42358    0.89619    0.83335  
O34     O     0.34348    0.97702    0.87772  
O35     O     0.48824    0.79175    0.58803  
O36     O     0.3965     0.91983    0.36407  
O37     O     0.5        1          0.5      
O38     O     0.39298    1.1655     0.35262  
O39     O     0.4829     1.15979    0.571    
O40     O     0.37468    1.14689    0.57002  
O41     O     0.49012    1.01665    0.7572   
O42     O     0.47037    1.23719    0.71222  
O43     O     0.54689    1.17816    0.94761  
O44     O     0.41865    1.27161    0.82361  
O45     O     0.32162    1.19617    0.83788  
O46     O     0.22048    1.10301    0.72012  
O47     O     0.31164    1.12724    0.67361  
O48     O     0.24294    1.18836    0.43999  
O49     O     0.15395    1.37799    0.27938  
O50     O     0.02837    1.48764    0.14771  
O51     O     0.09244    1.48625    0.04791  
O52     O     0.12306    1.21678    0.39915  
O53     O     0.07415    1.03075    0.38727  
O54     O     0.09512    1.10909    0.55275  
O55     O     0.12818    1.09895    0.76405  
O56     O     0.07315    1.19443    0.84167  
H1      H     0.39283    0.93894    0.29433  
H2      H     0.38935    1.18855    0.28227  
