#********************************************************************************* # # Crystallographic Information File for PUK-16 # # Reference : # Hua, W., Chen, H., Yu, Z.-B., Zou, X., Lin, J. and Sun, J. # Angew. Chem. Int. Ed., 53, 5868-5871, (2014) # # # 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_PUK-16_ _chemical_name_systematic 'PUK-16 ' _cell_length_a 19.0592 _cell_length_b 19.0592 _cell_length_c 11.6968 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P 42/m n m' _symmetry_space_group_name_H-M 'P 42/m n m' _symmetry_space_group_name_Hall '-P 4n 2n' _space_group.IT_number 136 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 0.0584 0.0584 0.1316 2.66 0.944 Ge1 Ge 0.0584 0.0584 0.1316 2.66 0.056 Si2 Si 0.1983 0.0162 0.2655 2.66 0.823 Ge2 Ge 0.1983 0.0162 0.2655 2.66 0.177 Si3 Si 0.1174 0.0003 0.5 2.66 0.854 Ge3 Ge 0.1174 0.0003 0.5 2.66 0.146 Si4 Si 0.2638 0.1464 0.3708 2.66 0.452 Ge4 Ge 0.2638 0.1464 0.3708 2.66 0.548 Si5 Si 0.3782 0.2633 0.3655 2.66 0.193 Ge5 Ge 0.3782 0.2633 0.3655 2.66 0.807 O1 O 0 0 0.1511 2.87 1 O2 O 0.0743 0.0743 0 2.87 1 O3 O 0.1316 0.0334 0.1856 2.87 1 O4 O 0.2446 -0.0494 0.2203 2.87 1 O5 O 0.1688 -0.0047 0.3901 2.87 1 O6 O 0.0679 -0.0679 0.5 2.87 1 O7 O 0.0718 0.0718 0.5 2.87 1 O8 O 0.2546 0.0797 0.278 2.87 1 O9 O 0.1848 0.1848 0.375 2.87 1 O10 O 0.2843 0.1137 0.5 2.87 1 O11 O 0.3224 0.2009 0.3133 2.87 1 O12 O 0.3468 0.3468 0.3496 2.87 1 O13 O 0.4064 0.2429 0.5 2.87 1 F F 0.2612 0.2612 0.5 20 1 C1 C 0.6118 -0.1052 0.0591 19.96 0.5 C2 C 0.5972 -0.0326 0.064 19.96 0.583 C3 C 0.5348 -0.0089 0.1176 19.96 0.583 C4 C 0.502 -0.1285 0.1608 19.96 0.583 C5 C 0.564 -0.1535 0.1078 19.96 0.583 C6 C 0.6949 -0.207 0.0069 19.96 0.75 C7 C 0.7298 -0.0792 -0.0397 19.96 0.75 N1 N 0.4882 -0.0569 0.1651 19.96 0.5 N2 N 0.6772 -0.1308 0.0033 19.96 0.5 # End of data for PUK-16_