#*********************************************************************************<br>
#<br>
# Crystallographic Information File for ITQ-3, calcined <br>
#<br>
# Reference : <br>
#   Camblor, M.A., Corma, A., Lightfoot, P., Villaescusa, L.A. and Wright, P.A.<br>
#   Angew. Chem. Int. Ed., 36, 2659-2661, (1997)<br>
#<br>
#<br>
# CIF downloaded from the IZA-SC Database of Zeolite Structures<br>
# Ch. Baerlocher, L.B. McCusker and D.H. Brouwer<br>
# Database of Zeolite Structures: https://www.iza-structure.org/databases/ <br>
#<br>
#**********************************************************************************<br>


data_ITQ-3_calcined<br>
_chemical_name_systematic 'ITQ-3, calcined'<br><br>

_cell_length_a      20.622<br>
_cell_length_b      9.7242<br>
_cell_length_c      19.623 <br>
_cell_angle_alpha   90 <br>
_cell_angle_beta    90 <br>
_cell_angle_gamma   90<br>
_cell_formula_units_Z   1<br>

<br>_space_group.name_H-M_ref   'C m c m'<br>
_symmetry_space_group_name_H-M   'C m c m'<br>
_symmetry_space_group_name_Hall  '-C 2c 2'<br>
_space_group.IT_number  63 <br>
<br>
 
 loop_<br>
_atom_site_label<br>
_atom_site_type_symbol<br>
_atom_site_fract_x<br>
_atom_site_fract_y<br>
_atom_site_fract_z<br>
_atom_site_B_iso_or_equiv<br>
_atom_site_occupancy<br>
Si1  Si  0.32018  -0.043  0.1701  1.1  1<br>
Si2  Si  0.07561  0.4067  0.0561  1.1  1<br>
Si3  Si  0.2641  0.2255  0.1121  1.1  1<br>
Si4  Si  0.15302  0.1551  0.0036  1.1  1<br>
O1  O  0.3427  -0.0581  0.25  0.4  1<br>
O2  O  0.2675  -0.1485  0.1491  0.4  1<br>
O3  O  0.0996  0.5  0  0.4  1<br>
O4  O  0.0978  0.2516  0.0287  0.4  1<br>
O5  O  0  0.4105  0.0718  0.4  1<br>
O6  O  0.2148  0.1587  0.0569  0.4  1<br>
O7  O  0.387  -0.0628  0.1288  0.4  1<br>
O8  O  0.2913  0.1093  0.1625  0.4  1<br>
O9  O  0.3275  0.2871  0.0695  0.4  1<br>
O10  O  0.1308  0  0  0.4  1<br>

# End of data for ITQ-3_calcined<br>