#*********************************************************************************
#
# Crystallographic Information File for ITQ-50, calcined 
#
# Reference : 
#   Jorda, J.L., Rey, F., Sastre, G., Valencia, S., Palomino, M., Corma, A., Segura, A., Errandonea, D., Lacomba, R., Manjon, F.J., Gomis, O., Kleppe, A.K., Jephcoat, A.P., Amboage, M. and Rodriguez-Velamazan, J.A.
#   Angew. Chem. Int. Ed., 52, 10458-10462, (2013)
#
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker,
# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 
#
#**********************************************************************************


data_ITQ-50_calcined
_chemical_name_systematic 'ITQ-50, calcined'

_cell_length_a      15.3448
_cell_length_b      15.3448
_cell_length_c      11.8118 
_cell_angle_alpha   90 
_cell_angle_beta    90 
_cell_angle_gamma   90
_cell_formula_units_Z   1

_space_group.name_H-M_ref   'P 4/m b m'
_symmetry_space_group_name_H-M   'P 4/m b m'
_symmetry_space_group_name_Hall  '-P 4 2ab'
_space_group.IT_number  127 

 
 loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si1  Si  0.09347  0.73141  0.1864  3.9  1
Si2  Si  0.0284  0.32358  0  3.9  1
Si3  Si  0.1684  0.1855  0  3.9  1
Si4  Si  0.02832  0.86009  0.3699  3.9  1
O1  O  0.1304  0.8108  0.1114  2.9  1
O2  O  0.0459  0.7743  0.2952  2.9  1
O3  O  0.1759  0.6759  0.23  2.9  1
O4  O  0.0293  0.669  0.1137  2.9  1
O5  O  0.0718  0.2273  0  2.9  1
O6  O  0.1072  0.3928  0  2.9  1
O7  O  0.2318  0.2682  0  2.9  1
O8  O  0.0999  0.9337  0.3471  2.9  1
O9  O  0.0348  0.8313  0.5  2.9  1

# End of data for ITQ-50_calcined