#********************************************************************************* # # Crystallographic Information File for EMC-2, calcined # # Reference : # Baerlocher, Ch., McCusker, L.B. and Chiappetta, R. # Microporous Materials, 2, 269-280, (1994) # # # 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_EMC-2_calcined _chemical_name_systematic 'EMC-2, calcined' _cell_length_a 17.3864 _cell_length_b 17.3864 _cell_length_c 28.3459 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P 63/m m c' _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_space_group_name_Hall '-P 6c 2c' _space_group.IT_number 194 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 Na2 Na 0.589 0.177 0.047 2.527 0.25 Na3 Na 0.66667 0.33333 0.627 2.527 0.325 Na4 Na 0.3571 0.179 0.388 2.527 0.333 Si1 Si 0.3734 0.0962 0.0167 0.869 0.792 Si2 Si 0.4275 0.034 0.1069 0.869 0.792 Si3 Si 0.4874 0.1546 -0.073 0.869 0.792 Si4 Si 0.4867 0.1521 0.1961 0.869 0.792 Al1 Al 0.3734 0.0962 0.0167 0.869 0.208 Al2 Al 0.4275 0.034 0.1069 0.869 0.208 Al3 Al 0.4874 0.1546 -0.073 0.869 0.208 Al4 Al 0.4867 0.1521 0.1961 0.869 0.208 O1 O 0.457 0.13 -0.0187 1.5 1 O2 O 0.292 0 0 1.5 1 O3 O 0.34 0.17 0.018 1.5 1 O4 O 0.403 0.093 0.0713 1.5 1 O5 O 0.425 0.069 0.1601 1.5 1 O6 O 0.356 -0.072 0.1103 1.5 1 O7 O 0.528 0.056 0.094 1.5 1 O8 O 0.478 0.239 -0.092 1.5 1 O9 O 0.594 0.188 -0.074 1.5 1 O10 O 0.472 0.236 0.181 1.5 1 O11 O 0.591 0.1818 0.187 1.5 1 O12 O 0.453 0.117 0.25 1.5 1 H2O1 O2-(H2O) 0.709 0.291 0.08 2.527 0.5 # End of data for EMC-2_calcined