#********************************************************************************* # # Crystallographic Information File for Mordenite # # Reference : # Gramlich, V. # Ph.D. Thesis, ETH, Zürich, Switzerland, , , (1971) # # # 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_Mordenite _chemical_name_systematic 'Mordenite' _cell_length_a 18.11 _cell_length_b 20.53 _cell_length_c 7.528 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'C m c m' _symmetry_space_group_name_H-M 'C m c m' _symmetry_space_group_name_Hall '-C 2c 2' _space_group.IT_number 63 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 NA1 Na 0 0.5 0 2.5 1 NA2 Na 0 0.4335 0.75 4.95 1 SI1 Si 0.19897 0.42771 0.5418 1.37 1 SI2 Si 0.19656 0.19092 0.5454 1.49 1 SI3 Si 0.0871 0.384 0.25 1.21 0.5 SI4 Si 0.0866 0.228 0.25 1.32 0.5 AL3 Al 0.0871 0.384 0.25 1.21 0.5 AL4 Al 0.0866 0.228 0.25 1.32 0.5 O1 O 0.1232 0.417 0.4292 3.09 1 O2 O 0.1226 0.1946 0.4262 2.95 1 O3 O 0.2632 0.3776 0.4887 3.63 1 O4 O 0.0974 0.3057 0.25 3.61 1 O5 O 0.1694 0.1946 0.75 3.62 1 O6 O 0.1769 0.4212 0.75 2.66 1 O7 O 0.2324 0.5 0.5 2.35 1 O8 O 0.25 0.25 0.5 4.72 1 O9 O 0 0.4071 0.25 2.17 1 O10 O 0 0.2061 0.25 3 1 H2O1 O2-(H2O) 0.04 0.303 0.75 16.32 0.5 H2O2 O2-(H2O) 0 0.181 0.75 13.84 1 H2O3 O2-(H2O) 0 0.094 0.502 21.32 1 H2O4 O2-(H2O) 0.109 0.03 0.75 17.5 1 H2O5 O2-(H2O) 0 -0.009 0.25 22.84 0.25 # End of data for Mordenite