#********************************************************************************* # # Crystallographic Information File for ZSM-5, as-made # # Reference : # van Koningsveld, H., van Bekkum, H. and Jansen, J.C. # Acta Crystallogr., B43, 127-132, (1987) # # # 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_ZSM-5_as-made _chemical_name_systematic 'ZSM-5, as-made' _cell_length_a 20.022 _cell_length_b 19.899 _cell_length_c 13.383 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P n m a' _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' _space_group.IT_number 62 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 0.42238 0.0565 -0.33598 1.39 1 SI2 Si 0.30716 0.02772 -0.1893 1.63 1 SI3 Si 0.27911 0.06127 0.0312 1.52 1 SI4 Si 0.12215 0.06298 0.0267 1.43 1 SI5 Si 0.07128 0.02722 -0.18551 1.26 1 SI6 Si 0.18641 0.05896 -0.32818 1.41 1 SI7 Si 0.42265 -0.1725 -0.32718 1.46 1 SI8 Si 0.30778 -0.13016 -0.18548 1.57 1 SI9 Si 0.27554 -0.17279 0.03109 1.39 1 SI10 Si 0.12058 -0.1731 0.02979 1.52 1 SI11 Si 0.07044 -0.13037 -0.182 1.52 1 SI12 Si 0.18706 -0.17327 -0.31933 1.58 1 O1 O 0.3726 0.0534 -0.2442 3.87 1 O2 O 0.3084 0.0587 -0.0789 3.16 1 O3 O 0.2007 0.0592 0.0289 5.05 1 O4 O 0.0969 0.0611 -0.0856 3.47 1 O5 O 0.1149 0.0541 -0.2763 2.68 1 O6 O 0.2435 0.0553 -0.246 3.63 1 O7 O 0.3742 -0.1561 -0.2372 3.71 1 O8 O 0.3085 -0.1552 -0.0728 3.47 1 O9 O 0.198 -0.1554 0.0288 3.16 1 O10 O 0.091 -0.1614 -0.0777 4.58 1 O11 O 0.1169 -0.1578 -0.2694 3.79 1 O12 O 0.2448 -0.1594 -0.2422 4.34 1 O13 O 0.3047 -0.051 -0.1866 5.61 1 O14 O 0.0768 -0.0519 -0.1769 3.71 1 O15 O 0.4161 0.1276 -0.3896 3.47 1 O16 O 0.4086 -0.0017 -0.4136 3.63 1 O17 O 0.402 -0.1314 -0.4239 3.16 1 O18 O 0.1886 0.1298 -0.3836 2.84 1 O19 O 0.194 0.0007 -0.4082 3.55 1 O20 O 0.1951 -0.1291 -0.419 3.4 1 O21 O -0.0037 0.0502 -0.208 2.61 1 O22 O -0.004 -0.1528 -0.2078 3.16 1 O23 O 0.4192 -0.25 -0.354 3.47 1 O24 O 0.1884 -0.25 -0.3538 2.68 1 O25 O 0.2883 -0.25 0.0579 2.61 1 O26 O 0.1085 -0.25 0.0611 2.37 1 N N 0.4762 0.25 -0.1095 5.45 1 C1 C 0.495 0.233 -0.221 4.58 0.3 C2 C 0.568 0.25 -0.241 7.66 0.6 C3 C 0.578 0.25 -0.362 7.74 0.6 C4 C 0.399 0.274 -0.1 5.05 0.3 C5 C 0.355 0.228 -0.15 10.74 0.3 C6 C 0.278 0.25 -0.147 8.21 0.6 C7 C 0.505 0.319 -0.089 5.13 0.3 C8 C 0.473 0.334 -0.019 6.55 0.3 C9 C 0.496 0.412 0.045 6.95 0.5 C10 C 0.508 0.199 -0.032 9.55 0.5 C11 C 0.49 0.124 -0.045 8.61 0.5 C12 C 0.529 0.088 0.033 5.68 0.5 C21 C 0.413 0.229 -0.166 6.55 0.2 C22 C 0.355 0.272 -0.15 10.74 0.2 C23 C 0.285 0.25 -0.195 8.69 0.4 C24 C 0.534 0.279 -0.185 5.29 0.2 C25 C 0.546 0.225 -0.263 5.76 0.2 C26 C 0.601 0.25 -0.332 10.19 0.4 C27 C 0.468 0.315 -0.06 4.82 0.2 C28 C 0.516 0.335 0.02 4.82 0.2 # End of data for ZSM-5_as-made