#*********************************************************************************
#
# 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, L.B. McCusker and D.H. Brouwer
# 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