#************************************************************************** # # CIF taken from the IZA-SC Database of Zeolite Structures, presently # maintained by Ch. Baerlocher L.B. McCusker, D.H. Brouwer and B. Marler. # Database of Zeolite Structures: http://www.iza-structure.org/databases/ # # The atom coordinates and the cell parameters were optimized with DLS76 # assuming a pure SiO2 composition. # #************************************************************************** data_EFN _chemical_name_common ' EMM-59, C2/m, DLS optimized' _cell_length_a 43.2246 _cell_length_b 20.1027 _cell_length_c 15.6442 _cell_angle_alpha 90.000000 _cell_angle_beta 98.9424 _cell_angle_gamma 90.000000 _cell_volume 13428.55 _space_group_name_H-M_alt 'C 2/m' _space_group_IT_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z T1 Si 0.306070 0.574990 0.024200 T2 Si 0.311310 0.813840 0.041330 T3 Si 0.288310 0.689060 0.140420 T4 Si 0.402270 0.922880 0.203250 T5 Si 0.376990 0.576470 0.056590 T6 Si 0.276150 0.622740 0.844470 T7 Si 0.386190 0.809850 0.071100 T8 Si 0.401160 0.686820 0.194990 T9 Si 0.342950 0.719570 0.286060 T10 Si 0.466710 0.923380 0.673920 T11 Si 0.291830 0.923770 0.163470 T12 Si 0.346730 0.875860 0.296740 T13 Si 0.429390 0.807410 0.734730 T14 Si 0.467400 0.689990 0.680060 T15 Si 0.464430 0.872640 0.309060 T16 Si 0.434560 0.727300 0.493130 T17 Si 0.372620 0.923660 0.476360 T18 Si 0.440400 0.882100 0.485720 T19 Si 0.460990 0.718310 0.317180 T20 Si 0.363190 0.695200 0.479820 T21 Si 0.366810 0.812790 0.608890 T22 Si 0.280930 0.777770 0.854950 T23 Si 0.426710 0.575620 0.731730 T24 Si 0.392020 0.615370 0.881070 T25 Si 0.364360 0.574950 0.604200 T26 Si 0.394470 0.773220 0.884550 T27 Si 0.331570 0.621150 0.749090 T28 Si 0.333860 0.775650 0.753230 O1 O 0.288030 0.622690 0.082750 O2 O 0.341460 0.600810 0.026760 O3 O 0.306660 0.500000 0.060740 O4 O 0.288100 0.575440 0.926000 O5 O 0.297820 0.816630 0.939470 O6 O 0.295090 0.752940 0.084280 O7 O 0.302950 0.882560 0.085400 O8 O 0.348650 0.803200 0.055000 O9 O 0.254600 0.696820 0.170900 O10 O 0.314770 0.682740 0.224610 O11 O 0.394460 0.000000 0.182330 O12 O 0.379750 0.895040 0.267890 O13 O 0.396260 0.880740 0.114690 O14 O 0.438230 0.915240 0.248050 O15 O 0.396020 0.582880 0.976260 O16 O 0.393160 0.621650 0.136020 O17 O 0.376940 0.500000 0.087160 O18 O 0.296670 0.607690 0.769060 O19 O 0.280930 0.699160 0.874350 O20 O 0.239620 0.608460 0.811170 O21 O 0.399320 0.804360 0.980500 O22 O 0.401420 0.751420 0.134400 O23 O 0.375690 0.696370 0.258860 O24 O 0.435090 0.677310 0.252870 O25 O 0.342270 0.699270 0.385310 O26 O 0.338980 0.798840 0.275170 O27 O 0.459220 0.918010 0.570110 O28 O 0.464890 0.000000 0.702630 O29 O 0.441320 0.881130 0.716320 O30 O 0.501290 0.895190 0.707800 O31 O 0.319270 0.921540 0.245840 O32 O 0.285280 0.000000 0.134500 O33 O 0.349170 0.888900 0.399150 O34 O 0.419520 0.804570 0.829750 O35 O 0.399670 0.789040 0.663220 O36 O 0.457180 0.755110 0.728650 O37 O 0.455710 0.624630 0.725290 O38 O 0.504940 0.687670 0.687760 O39 O 0.451980 0.691750 0.579600 O40 O 0.461310 0.884260 0.409160 O41 O 0.459790 0.794810 0.286530 O42 O 0.453730 0.712880 0.414740 O43 O 0.433030 0.806280 0.508760 O44 O 0.399670 0.697670 0.469680 O45 O 0.371140 0.883880 0.564930 O46 O 0.407890 0.920680 0.455250 O47 O 0.362550 0.000000 0.486540 O48 O 0.355610 0.626620 0.525560 O49 O 0.354950 0.757850 0.536310 O50 O 0.341390 0.820280 0.673480 O51 O 0.299550 0.792350 0.775380 O52 O 0.416430 0.581840 0.826000 O53 O 0.397760 0.595370 0.658480 O54 O 0.436950 0.500000 0.716760 O55 O 0.356840 0.602880 0.832620 O56 O 0.399040 0.693850 0.890290 O57 O 0.338260 0.577860 0.667280 O58 O 0.366120 0.500000 0.568750 O59 O 0.359580 0.790130 0.837130 O60 O 0.335210 0.698560 0.726360