data_global _chemical_name_mineral 'Mutinaite' loop_ _publ_author_name 'van Koningsveld H' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 46 _journal_year 1990 _journal_page_first 731 _journal_page_last 735 _publ_section_title ; High-temperature (350 K) orthorhombic framework structure of zeolite H-ZSM-5 Note: anisotropic thermal parameters obtained from ICSD ; _database_code_amcsd 0009842 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Si O2' _cell_length_a 20.078 _cell_length_b 19.894 _cell_length_c 13.372 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5341.201 _exptl_crystal_density_diffrn 1.793 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si1 0.42292 0.05678 0.66492 Si2 0.30840 0.02897 0.81293 Si3 0.27919 0.06191 0.03257 Si4 0.12228 0.06397 0.02834 Si5 0.07168 0.02825 0.81584 Si6 0.18703 0.05906 0.67398 Si7 0.42346 0.82787 0.67664 Si8 0.30861 0.87080 0.81794 Si9 0.27417 0.82731 0.03341 Si10 0.11963 0.82675 0.02992 Si11 0.07045 0.87019 0.81795 Si12 0.18803 0.82715 0.68326 O1 0.37250 0.05550 -0.24370 O2 0.30930 0.05940 -0.07760 O3 0.20070 0.05950 0.02840 O4 0.09530 0.06330 -0.08310 O5 0.11600 0.05410 -0.27470 O6 0.24330 0.05330 -0.24350 O7 0.37410 -0.15660 -0.23350 O8 0.30850 -0.15590 -0.06990 O9 0.19690 -0.15450 0.02710 O10 0.08870 -0.16290 -0.07810 O11 0.11760 -0.15760 -0.26720 O12 0.24480 -0.15560 -0.23880 O13 0.30870 -0.04990 -0.18220 O14 0.07860 -0.05100 -0.17280 O15 0.41750 0.12690 -0.39080 O16 0.40790 -0.00210 -0.41200 O17 0.40060 -0.13290 -0.42210 O18 0.19130 0.13020 -0.38010 O19 0.19440 0.00040 -0.40620 O20 0.19650 -0.12970 -0.41580 O21 -0.00350 0.04900 -0.20770 O22 -0.00450 -0.14900 -0.21040 O23 0.42270 -0.25000 -0.34910 O24 0.19240 -0.25000 -0.34800 O25 0.28410 -0.25000 0.05960 O26 0.11000 -0.25000 0.06200 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.01300 0.01400 0.01790 0.00110 -0.00160 -0.00030 Si2 0.01660 0.01660 0.01800 -0.00010 0.00410 -0.00030 Si3 0.01700 0.01590 0.01780 0.00140 -0.00070 -0.00430 Si4 0.01640 0.01460 0.01430 0.00000 0.00120 -0.00150 Si5 0.01270 0.01340 0.01520 -0.00100 0.00250 -0.00060 Si6 0.01610 0.01600 0.01820 0.00010 0.00500 0.00390 Si7 0.01330 0.01060 0.01830 0.00100 0.00190 0.00120 Si8 0.01750 0.01530 0.01610 -0.00050 0.00260 -0.00090 Si9 0.01680 0.00990 0.01660 -0.00180 -0.00050 -0.00010 Si10 0.01720 0.01120 0.01680 0.00190 -0.00040 0.00050 Si11 0.01260 0.01460 0.01780 0.00060 -0.00070 0.00170 Si12 0.01780 0.01310 0.01890 -0.00080 0.00340 -0.00170 O1 0.02400 0.06500 0.04400 -0.00900 0.01700 -0.00300 O2 0.04400 0.04600 0.02200 -0.00800 0.00800 -0.00900 O3 0.01700 0.07000 0.07400 0.00200 0.00100 -0.01300 O4 0.06300 0.03200 0.02400 -0.00500 -0.01300 -0.00200 O5 0.02200 0.05000 0.02800 -0.00100 0.01100 0.01700 O6 0.03000 0.07200 0.04100 0.01100 -0.00900 0.00600 O7 0.02800 0.06300 0.03400 0.00900 0.01400 -0.00400 O8 0.03800 0.06200 0.02600 0.00300 0.00900 0.01600 O9 0.01800 0.03100 0.06300 0.00000 0.00300 0.00500 O10 0.05700 0.04800 0.03400 -0.00700 -0.01700 0.01900 O11 0.02500 0.05100 0.04700 0.00700 0.01100 -0.01400 O12 0.02700 0.07500 0.05000 -0.01000 -0.01000 -0.00800 O13 0.11100 0.01500 0.07200 0.00200 0.00200 0.00000 O14 0.05000 0.01500 0.06300 0.00300 -0.00400 0.00100 O15 0.04600 0.01600 0.05200 0.00200 -0.02300 0.01100 O16 0.06500 0.02600 0.03800 -0.00300 -0.01500 -0.00800 O17 0.05700 0.02100 0.02800 0.00400 -0.01100 0.00900 O18 0.04600 0.02100 0.03700 -0.00100 0.01300 0.00800 O19 0.06400 0.02800 0.04600 0.00800 0.00400 -0.01300 O20 0.07200 0.02200 0.03100 -0.01000 0.01300 0.00900 O21 0.01600 0.04300 0.03200 0.00700 0.00200 0.00000 O22 0.01900 0.05200 0.03100 -0.00800 0.00100 0.00100 O23 0.06200 0.01000 0.04000 0.00000 -0.00400 0.00000 O24 0.05100 0.01400 0.03700 0.00000 0.01500 0.00000 O25 0.03900 0.01200 0.03400 0.00000 -0.00900 0.00000 O26 0.04400 0.01200 0.02700 0.00000 0.00100 0.00000