data_ITQ-39_C
 
#*********************************************************************************
#
# Crystallographic Information File for ITQ-39 (Polymorph C) 
#
# 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.
#
#***********************************************************************************************

_audit_creation_date              2011-05-17
_audit_creation_method            'Materials Studio'

_cell_length_a                    23.97(22)
_cell_length_b                    12.55(8)
_cell_length_c                    13.63(10)
_cell_angle_alpha                 90.0000
_cell_angle_beta                  124.907(7)
_cell_angle_gamma                 90.0000

_symmetry_space_group_name_H-M    'P 1 2/m 1'
_symmetry_Int_Tables_number       10
_symmetry_cell_setting            monoclinic

loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y,-z
  -x,-y,-z
  x,-y,z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1    Si    0.05450   0.12180   0.91830   
Si2    Si    0.07170   0.30600   0.79140   
Si3    Si    0.05310   0.50000   0.90950   
Si4    Si    0.15360   0.37690   0.69570   
Si5    Si    0.07250   0.37630   0.42200   
Si6    Si    0.16730   0.30720   0.34770   
Si7    Si    0.09880   0.12200   0.17210   
Si8    Si    0.09710   0.50000   0.17770   
Si9    Si    0.31100   0.37360   0.56600   
Si10   Si    0.30030   0.30850   0.77730   
Si11   Si    0.39170   0.12120   0.91290   
Si12   Si    0.49070   0.12160   0.83070   
Si13   Si    0.45840   0.31120   0.66290   
Si14   Si    0.48550   0.50000   0.82780   
Si15   Si    0.38970   0.50000   0.89840   
Si16   Si    0.47420   0.38020   0.46820   
O1     O     0.07430   0.00000   0.91830   
O2     O     0.07750   0.19200   0.84920   
O3     O     0.08060   0.39620   0.88210   
O4     O     0.13120   0.31720   0.77190   
O5     O     0.16650   0.50000   0.73160   
O6     O     0.22170   0.32410   0.72310   
O7     O     0.09420   0.36460   0.55650   
O8     O     0.06770   0.50000   0.39070   
O9     O     0.00060   0.31930   0.33330   
O10    O     0.12830   0.31900   0.41070   
O11    O     0.15290   0.19280   0.28550   
O12    O     0.12270   0.00000   0.19720   
O13    O     0.09240   0.16150   0.05410   
O14    O     0.02600   0.13190   0.15000   
O15    O     0.14040   0.39600   0.24620   
O16    O     0.02810   0.50000   0.16990   
O17    O     0.08120   0.50000   0.04730   
O18    O     0.24700   0.32540   0.44370   
O19    O     0.30640   0.50000   0.56780   
O20    O     0.37880   0.33730   0.57780   
O21    O     0.31230   0.32090   0.67420   
O22    O     0.34520   0.39650   0.87770   
O23    O     0.32470   0.19350   0.83890   
O24    O     0.36960   0.00000   0.90900   
O25    O     0.43190   0.13000   0.85210   
O26    O     0.49810   0.00000   0.80370   
O27    O     0.56090   0.15960   0.95030   
O28    O     0.47180   0.19450   0.71940   
O29    O     0.49390   0.39620   0.76950   
O30    O     0.54390   0.50000   0.96770   
O31    O     0.41280   0.50000   0.80870   
O32    O     0.48980   0.32150   0.58620   
O33    O     0.50000   0.50000   0.50000   
O34    O     0.39350   0.37920   0.36930    
H1     H     0.38693   0.37085   0.29738   