#***************************************************************************
#
# Crystallographic Information File for ITQ-3, Calcined
#
# Camblor, M.A., Corma, A., Lightfoot, P., Villaescusa, L.A. and Wright, P.A.
# Angew. Chem. Int. Ed.,  36,  2659-2661  (1997)
#
# CIF taken 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_ITE
_chemical_name_systematic
'ITQ-3, Calcined'
_chemical_formula_structural
'[Si₆₄O₁₂₈]'

_cell_length_a   20.622
_cell_length_b   9.7242
_cell_length_c   19.623
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M    'Cmcm'

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  0.32018  -0.0430  0.1701  1.10  1.0
Si2  Si  0.07561  0.4067  0.0561  1.10  1.0
Si3  Si  0.2641  0.2255  0.1121  1.10  1.0
Si4  Si  0.15302  0.1551  0.0036  1.10  1.0
O1  O  0.3427  -0.0581  0.2500  0.40  1.0
O2  O  0.2675  -0.1485  0.1491  0.40  1.0
O3  O  0.0996  0.5000  0.0000  0.40  1.0
O4  O  0.0978  0.2516  0.0287  0.40  1.0
O5  O  0.0000  0.4105  0.0718  0.40  1.0
O6  O  0.2148  0.1587  0.0569  0.40  1.0
O7  O  0.3870  -0.0628  0.1288  0.40  1.0
O8  O  0.2913  0.1093  0.1625  0.40  1.0
O9  O  0.3275  0.2871  0.0695  0.40  1.0
O10  O  0.1308  0.0000  0.0000  0.40  1.0

# End of data for ITQ-3, Calcined