data_global _chemical_name_mineral 'Afghanite' loop_ _publ_author_name 'Ballirano P' 'Bosi F' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 630 _journal_page_last 640 _publ_section_title ; Thermal behavior of afghanite, an ABABACAC member of the cancrinite group ; _database_code_amcsd 0018843 _chemical_compound_source 'Case Collina, Latium, Italy' _chemical_formula_sum 'Na7.5 K2.505 Ca5.515 Si12 Al12 O60 S3 Cl3' _cell_length_a 12.7961 _cell_length_b 12.7961 _cell_length_c 21.4094 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3035.921 _exptl_crystal_density_diffrn 2.532 _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 NaM1 0.56060 0.78150 0.36280 0.50000 0.03580 KM1 0.56060 0.78150 0.36280 0.50000 0.03580 NaM2 0.00500 0.49820 0.49050 0.58000 0.03320 CaM2 0.00500 0.49820 0.49050 0.42000 0.03320 NaM3 0.51910 0.48830 0.74070 1.00000 0.03940 NaM4 0.77740 0.55530 0.62680 0.08500 0.05410 CaM4 0.77740 0.55530 0.62680 0.08500 0.05410 KM4 0.77740 0.55530 0.62680 0.25000 0.05410 NaM4a 0.79100 0.57680 0.61780 0.33500 0.05960 KM4a 0.79100 0.57680 0.61780 0.08500 0.05960 Ca1 0.00000 0.00000 0.50210 1.00000 0.01400 Ca2 0.00000 0.00000 0.75160 1.00000 0.01280 Ca3 0.33333 0.66667 0.63240 1.00000 0.02040 Ca4 0.33333 0.66667 0.87800 1.00000 0.02850 Si1 0.74760 0.74690 0.49550 1.00000 0.00750 Si2 0.07660 0.66180 0.86950 1.00000 0.00790 Si3 0.74880 0.74430 0.74490 1.00000 0.00670 Si4 0.07680 0.66150 0.62180 1.00000 0.00680 Al1 -0.00140 0.74090 0.99580 1.00000 0.00780 Al2 0.59630 0.67570 0.86870 1.00000 0.00800 Al3 0.73820 0.99580 0.74530 1.00000 0.00730 Al4 0.59640 0.67570 0.62230 1.00000 0.00770 O1 -0.00950 0.66120 0.67640 1.00000 0.01540 O2 0.68370 0.67160 0.68260 1.00000 0.01910 O3 0.00410 0.65180 0.80540 1.00000 0.01570 O4 0.66630 0.66350 0.80280 1.00000 0.02070 O5 0.76880 0.87830 0.74640 1.00000 0.01490 O6 -0.00050 0.66500 0.92770 1.00000 0.01670 O7 0.67760 0.67620 0.43360 1.00000 0.01970 O8 0.01380 0.65640 0.55440 1.00000 0.01400 O9 0.65930 0.66850 0.55200 1.00000 0.02130 O10 0.87550 0.75950 0.50390 1.00000 0.02220 O11 0.77490 0.88510 0.49620 1.00000 0.01850 O12 0.88190 0.76360 0.75180 1.00000 0.01820 O13 0.09120 0.54380 0.62710 1.00000 0.02320 O14 0.08810 0.54230 0.87760 1.00000 0.02110 O15 0.21310 0.77300 0.62730 1.00000 0.01840 O16 0.21380 0.77090 0.86830 1.00000 0.01810 S1 0.66667 0.33333 0.74500 1.00000 0.04210 S2 0.33333 0.66667 0.46510 1.00000 0.02850 S3 0.33333 0.66667 0.03220 1.00000 0.06940 OS1a 0.40970 0.77540 0.26260 0.33333 0.06290 OS1b 0.44610 0.75850 0.21920 0.33333 0.08350 OS1c 0.42200 0.67760 0.29410 0.33333 0.07560 OS1d 0.37420 0.77690 0.19830 0.33333 0.05890 OS2a 0.33333 0.66667 0.53030 1.00000 0.15710 OS2b 0.20980 0.59900 0.44110 1.00000 0.07160 OS3a 0.23200 0.57800 0.07140 0.33333 0.07690 OS3b 0.21400 0.62000 0.04430 0.33333 0.05410 OS3c 0.27790 0.63870 0.97710 0.33333 0.09840 OS3d 0.20640 0.59800 -0.00390 0.33333 0.13900 Cl1 0.00000 0.00000 0.62610 1.00000 0.06760 Cl2 0.00000 0.00000 0.87630 1.00000 0.06600 Cl3 0.30000 0.64360 0.75320 0.33333 0.07120 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 NaM1 0.04700 0.02650 0.04130 0.02390 0.00960 0.00280 KM1 0.04700 0.02650 0.04130 0.02390 0.00960 0.00280 NaM2 0.05690 0.02360 0.02950 0.02810 -0.01200 -0.00480 CaM2 0.05690 0.02360 0.02950 0.02810 -0.01200 -0.00480 NaM3 0.02950 0.03350 0.03520 0.00080 0.00030 0.00230 NaM4 0.03010 0.03800 0.09620 0.01860 -0.00610 -0.00100 CaM4 0.03010 0.03800 0.09620 0.01860 -0.00610 -0.00100 KM4 0.03010 0.03800 0.09620 0.01860 -0.00610 -0.00100 NaM4a 0.04160 0.13470 0.03000 0.06470 0.00830 0.00670 KM4a 0.04160 0.13470 0.03000 0.06470 0.00830 0.00670 Ca1 0.01310 0.01310 0.01570 0.00650 0.00000 0.00000 Ca2 0.01160 0.01160 0.01530 0.00580 0.00000 0.00000 Ca3 0.01410 0.01410 0.03300 0.00700 0.00000 0.00000 Ca4 0.01660 0.01660 0.05240 0.00830 0.00000 0.00000 Si1 0.00570 0.00710 0.00940 0.00300 0.00010 -0.00120 Si2 0.00930 0.00730 0.00670 0.00400 0.00010 0.00000 Si3 0.00620 0.00790 0.00760 0.00390 -0.00060 -0.00090 Si4 0.00900 0.00640 0.00550 0.00430 0.00080 0.00020 Al1 0.00720 0.00760 0.00650 0.00210 0.00080 0.00110 Al2 0.00770 0.00820 0.00800 0.00400 0.00010 0.00020 Al3 0.00740 0.00740 0.00590 0.00290 0.00060 0.00030 Al4 0.00660 0.00560 0.00990 0.00230 -0.00020 0.00010 O1 0.01630 0.01400 0.00860 0.00220 -0.00090 -0.00490 O2 0.02870 0.01830 0.01380 0.01450 -0.01590 -0.00930 O3 0.02150 0.01490 0.01030 0.00880 -0.00310 0.00010 O4 0.02360 0.01230 0.02300 0.00650 0.01090 0.00110 O5 0.01720 0.00910 0.02070 0.00820 0.00030 -0.00380 O6 0.02120 0.01420 0.00980 0.00520 0.00310 -0.00020 O7 0.01840 0.02800 0.01150 0.01060 -0.00840 -0.01310 O8 0.02100 0.01780 0.00660 0.01220 -0.00340 -0.00110 O9 0.02580 0.01280 0.02020 0.00600 0.01100 0.00320 O10 0.01060 0.03060 0.02970 0.01350 -0.00170 -0.01020 O11 0.02130 0.00630 0.02560 0.00520 0.00230 -0.00110 O12 0.01250 0.02240 0.02530 0.01280 -0.00500 -0.00430 O13 0.02600 0.01410 0.03670 0.01540 0.00120 0.00130 O14 0.02900 0.01100 0.02890 0.01410 0.00190 0.00140 O15 0.01160 0.01170 0.02910 0.00380 -0.00040 0.00140 O16 0.01030 0.01080 0.02690 0.00060 -0.00110 0.00280 S1 0.04250 0.04250 0.04140 0.02130 0.00000 0.00000 S2 0.03100 0.03100 0.02340 0.01550 0.00000 0.00000 S3 0.08780 0.08780 0.03240 0.04390 0.00000 0.00000 OS2a 0.22530 0.22530 0.02060 0.11270 0.00000 0.00000 OS2b 0.03060 0.05920 0.11980 0.01850 -0.02200 -0.01340 Cl1 0.09460 0.09460 0.01340 0.04730 0.00000 0.00000 Cl2 0.09180 0.09180 0.01410 0.04590 0.00000 0.00000 Cl3 0.09630 0.07210 0.02450 0.02650 0.01880 -0.00230