data_global _chemical_name_mineral 'Giuseppettite' loop_ _publ_author_name 'Bonaccorsi E' _journal_name_full 'Microporous and Mesoporous Materials' _journal_volume 73 _journal_year 2004 _journal_page_first 129 _journal_page_last 136 _publ_section_title ; The crystal structure of giuseppettite, the 16-layer member of the cancrinite- sodalite group ; _database_code_amcsd 0014409 _chemical_compound_source 'Sacrofano, Biachella Valley, Latium, Italy' _chemical_formula_sum 'Na21.256 K8.076 Ca2.665 Si24 Al24 O118.45 S5 Cl H4.9' _cell_length_a 12.856 _cell_length_b 12.856 _cell_length_c 42.256 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 6048.264 _exptl_crystal_density_diffrn 2.377 _symmetry_space_group_name_H-M 'P 3 1 c' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,1/2+z' '-y,x-y,z' 'y,x,1/2+z' '-x+y,-x,z' '-x,-x+y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv NaK1 0.11500 -0.11580 0.10720 0.26100 0.04500 K1 0.11500 -0.11580 0.10720 0.73900 0.04500 K2 0.77090 0.88440 0.22870 1.00000 0.04700 K3 -0.76950 -0.88510 -0.15030 0.95300 0.06600 NaK3 -0.76950 -0.88510 -0.15030 0.04700 0.06600 Ca1 0.00000 0.00000 -0.01870 0.28000 0.02400 Na1 0.00000 0.00000 -0.01870 0.14800 0.02400 Ca1b 0.00000 0.00000 -0.03400 0.37500 0.02400 Na1b 0.00000 0.00000 -0.03400 0.19700 0.02400 Na1 -0.31040 -0.15450 0.54330 1.00000 0.03700 Na2 0.84750 0.69120 0.16790 1.00000 0.03700 Na3 0.84900 0.69060 -0.70820 1.00000 0.03400 Na4 0.31600 0.15900 -0.58650 0.20900 0.04400 Ca4 0.31600 0.15900 -0.58650 0.42500 0.04400 Na4b 0.39700 0.20300 -0.57780 0.12000 0.04400 Ca4b 0.39700 0.20300 -0.57780 0.24500 0.04400 Na5 0.66667 0.33333 0.21980 0.50000 0.03700 Na5b 0.66667 0.33333 0.20950 0.50000 0.03700 Na6 0.66667 0.33333 0.08520 1.00000 0.07200 Na7 0.33333 0.66667 0.86820 0.50000 0.02800 Na7b 0.33333 0.66667 0.84730 0.50000 0.02800 Na8 0.66667 0.33333 0.77660 1.00000 0.05000 Na9 0.66667 0.33333 -0.06160 0.60000 0.03600 Na9b 0.66667 0.33333 -0.09200 0.40000 0.03600 Na10 0.33333 0.66667 0.14870 0.60000 0.04200 Na10b 0.33333 0.66667 0.15750 0.40000 0.04200 Na11 0.49800 0.50600 0.97620 0.50000 0.02400 Na11b 0.53600 0.46400 0.98410 0.50000 0.02400 Na12 0.33333 0.66667 0.02340 0.60000 0.03800 Na12b 0.33333 0.66667 0.00660 0.40000 0.03800 Si1 0.25270 0.00100 -0.02290 1.00000 0.01600 Si2 0.41490 0.08460 -0.77320 1.00000 0.01500 Si3 -0.58290 -0.66420 -0.08560 1.00000 0.01700 Si4 -0.58510 -0.66730 0.53980 1.00000 0.01700 Si5 0.41350 0.08560 0.10250 1.00000 0.01900 Si6 0.41450 0.08360 -0.64840 1.00000 0.01900 Si7 -0.58620 -0.66760 -0.21030 1.00000 0.01600 Si8 -0.58600 -0.66780 0.66470 1.00000 0.01600 Al1 -0.25280 0.00050 -0.02290 1.00000 0.02100 Al2 -0.41570 -0.07450 0.72680 1.00000 0.02100 Al3 0.58420 0.66560 0.04080 1.00000 0.02200 Al4 0.58760 0.66990 -0.58540 1.00000 0.02200 Al5 -0.41640 -0.07560 -0.14820 1.00000 0.01700 Al6 -0.41760 -0.07510 0.60250 1.00000 0.01700 Al7 0.58490 0.66210 0.16530 1.00000 0.01900 Al8 0.58570 0.66230 -0.71030 1.00000 0.01900 O1 0.40580 0.20770 0.22170 1.00000 0.03600 O2 0.43420 0.55260 0.16230 1.00000 0.03100 O3 -0.44720 -0.56630 -0.21230 1.00000 0.03100 O4 0.34100 -0.01300 0.07560 1.00000 0.04200 O5 -0.35300 -0.01100 -0.11330 1.00000 0.04100 O6 -0.34400 0.01200 0.57110 1.00000 0.04100 O7 0.35700 0.03300 -0.61180 1.00000 0.04200 O8 0.45300 0.53900 0.03230 1.00000 0.05400 O9 -0.44800 -0.55100 -0.08110 1.00000 0.05400 O10 0.55300 0.12130 0.10250 1.00000 0.03100 O11 -0.57110 -0.12570 -0.14990 1.00000 0.03100 O12 0.12640 -0.11630 -0.03100 1.00000 0.04400 O13 -0.11500 0.11100 -0.02040 1.00000 0.04400 O14 0.40120 0.20300 0.09850 1.00000 0.04400 O15 -0.40890 -0.20390 -0.15060 1.00000 0.04400 O16 0.55700 0.12410 0.22610 1.00000 0.03600 O17 0.30300 -0.01100 0.01310 1.00000 0.04800 O18 -0.32200 0.01300 -0.05360 1.00000 0.05200 O19 -0.31400 0.01100 0.51130 1.00000 0.05200 O20 0.33500 -0.02100 -0.54720 1.00000 0.04800 O21 0.59690 0.79960 0.16290 1.00000 0.04800 O22 0.40650 0.20540 0.78740 1.00000 0.04800 O23 0.67700 0.64400 0.13770 1.00000 0.04800 O24 -0.65200 -0.66400 -0.17840 1.00000 0.04300 O25 -0.66200 -0.65100 0.63710 1.00000 0.04300 O26 0.65300 0.67000 -0.67290 1.00000 0.04800 O27 0.64500 0.66300 0.20190 1.00000 0.03400 O28 -0.66100 -0.65800 -0.23870 1.00000 0.05500 O29 -0.65000 -0.66100 0.69640 1.00000 0.05500 O30 0.67600 0.64200 -0.73740 1.00000 0.03400 O31 0.56200 0.78370 0.04200 1.00000 0.06400 O32 -0.56900 -0.78000 -0.09120 1.00000 0.06400 S1 0.00000 0.00000 0.05570 1.00000 0.06500 OA1 0.00000 0.00000 0.02450 1.00000 0.10100 OB1 -0.05800 -0.12200 0.06690 1.00000 0.08300 S2 0.00000 0.00000 0.66840 1.00000 0.05700 OA2 0.03400 0.08400 0.64100 0.33333 0.07000 OB2 -0.11700 -0.05800 0.67800 1.00000 0.12700 S3 0.00000 0.00000 -0.71180 1.00000 0.06400 OA3 0.95500 0.87900 -0.69530 1.00000 0.05600 OB3 0.11000 0.04800 -0.73610 0.33333 0.08200 S4 0.00000 0.00000 -0.10130 1.00000 0.05800 OA4 0.07900 0.06700 -0.07100 0.33333 0.14000 OB4 0.07600 0.12900 -0.11610 1.00000 0.17000 Cl5 0.62800 0.33300 0.00640 0.16667 0.11000 S5 0.66667 0.33333 0.02400 0.50000 0.14000 OA5 0.60400 0.27800 -0.00900 0.16667 0.01000 OB5 0.53100 0.26500 0.03010 0.50000 0.02700 Cl6 0.33333 0.66667 -0.07600 0.50000 0.18000 S6 0.33333 0.66667 -0.05700 0.50000 0.09100 OA6 0.39800 0.78600 -0.03410 0.16667 0.07000 OB6 0.27100 0.54100 -0.07200 0.50000 0.11000 Wat1 0.66667 0.33333 -0.14700 0.49000 0.10000 Wat2 0.33333 0.66667 0.10300 0.49000 0.10000 Wat3 0.66667 0.33333 -0.27800 0.49000 0.10000 Wat4 0.66667 0.33333 0.29300 0.49000 0.10000 Wat5 0.33333 0.66667 -0.33900 0.49000 0.10000