#********************************************************************************* # # Crystallographic Information File for CIT-5 # # Reference : # Wagner, P., Yoshikawa, M., Lovallo, M., Tsuji, K., Taspatsis, M. and Davis, M.E. # Chem. Commun., , 2179-2180, (1997) # # # 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_CIT-5 _chemical_name_systematic 'CIT-5' _cell_length_a 13.695 _cell_length_b 5.021 _cell_length_c 25.497 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'I m m a' _symmetry_space_group_name_H-M 'I m m a' _symmetry_space_group_name_Hall '-I 2b 2' _space_group.IT_number 74 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 0.116 0.25 0.0317 3.32 1 Si2 Si 0 0.75 0.2788 6.47 1 Si3 Si 0.282 0.75 0.1887 3.95 1 Si4 Si 0 0.25 0.2177 1.58 1 Si5 Si 0.1936 0.25 0.1479 3.24 1 O1 O 0 0.25 0.0512 3.87 1 O2 O 0.0853 0.25 0.1737 1.18 1 O3 O 0 0.5776 0.2309 8.69 1 O4 O 0.1303 0 0 42.56 1 O5 O 0.1896 0.25 0.0909 4.74 1 O6 O 0.25 0.75 0.25 6.79 1 O7 O 0.0913 0.75 0.3099 3.71 1 O8 O 0.264 0.4474 0.1665 5.53 1 # End of data for CIT-5