data_global _chemical_name_mineral 'Therasiaite' loop_ _publ_author_name 'Demartin F' 'Castellano C' 'Campostrini I' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 203 _journal_page_last 213 _publ_section_title ; Therasiaite, (NH4)3KNa2Fe2+Fe3+(SO4)3Cl5, a new sulfate chloride from La Fossa Crater, Vulcano, Aeolian islands, Italy ; _database_code_amcsd 0020043 _chemical_compound_source 'La Fossa Crater, Vulcano, Aeolian islands, Italy' _chemical_formula_sum 'Fe2 S3 O12 Cl5 Na2 N2.254 H3 K1.746' _cell_length_a 18.284 _cell_length_b 12.073 _cell_length_c 9.535 _cell_angle_alpha 90 _cell_angle_beta 108.10 _cell_angle_gamma 90 _cell_volume 2000.628 _exptl_crystal_density_diffrn 2.410 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-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 Fe1 0.61710 0.24642 0.30691 1.00000 0.01405 Fe2 0.78831 0.16054 0.13411 1.00000 0.01475 S1 0.47523 0.07746 0.31396 1.00000 0.01514 S2 0.76294 0.40549 0.28569 1.00000 0.01261 S3 0.77323 0.09989 0.46880 1.00000 0.01358 O1 0.53705 0.13280 0.26520 1.00000 0.02720 O2 0.40790 0.14800 0.25220 0.70000 0.05590 O3 0.49310 0.07600 0.47140 0.70000 0.03200 O4 0.46620 -0.03460 0.25480 0.70000 0.04560 O2* 0.40380 0.07900 0.19870 0.30000 0.03300 O3* 0.46910 0.13130 0.44100 0.30000 0.07000 O4* 0.50210 -0.03260 0.32800 0.30000 0.08400 O5 0.70649 0.34890 0.34670 1.00000 0.01860 O6 0.80393 0.32150 0.22490 1.00000 0.02270 O7 0.81787 0.46040 0.41100 1.00000 0.02280 O8 0.72171 0.48240 0.17020 1.00000 0.03010 O9 0.68928 0.12690 0.42320 1.00000 0.02280 O10 0.79577 0.07770 0.33600 1.00000 0.03060 O11 0.81836 0.18900 0.55450 1.00000 0.03060 O12 0.78380 -0.00090 0.55680 1.00000 0.03610 Cl1 0.93292 0.16126 0.19391 1.00000 0.02456 Cl2 0.64268 0.17794 0.08040 1.00000 0.01930 Cl3 0.59703 0.31622 0.51999 1.00000 0.02348 Cl4 0.76610 0.24305 -0.11708 1.00000 0.02282 Cl5 0.53540 0.38191 0.15459 1.00000 0.02331 Na1 0.77669 0.35490 0.62489 1.00000 0.02420 Na2 0.88338 0.38624 0.05359 1.00000 0.02850 N1 0.62181 0.41700 -0.12330 0.73800 0.05440 H1 0.62181 0.41700 -0.12330 2.95200 0.05440 K1 0.62181 0.41700 -0.12330 0.26200 0.05440 N2 0.62577 0.07360 0.70450 0.83900 0.03700 H2 0.62577 0.07360 0.70450 3.35600 0.03700 K2 0.62577 0.07360 0.70450 0.16100 0.03700 N3 0.91055 -0.09610 0.34400 0.67700 0.04510 H3 0.91055 -0.09610 0.34400 2.70800 0.04510 K3 0.91055 -0.09610 0.34400 0.32300 0.04510 K4 0.94411 0.31507 0.46801 1.00000 0.03360 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 Fe1 0.01113 0.01450 0.01720 -0.00246 0.00536 -0.00070 Fe2 0.01690 0.01280 0.01520 -0.00146 0.00578 -0.00209 S1 0.01080 0.02040 0.01380 -0.00390 0.00310 0.00180 S2 0.01130 0.00930 0.01770 -0.00160 0.00510 -0.00010 S3 0.01830 0.01040 0.01240 0.00260 0.00540 0.00170 O1 0.02560 0.03340 0.02840 -0.01940 0.01700 -0.01200 O2 0.02000 0.06500 0.08000 0.02100 0.01100 0.03800 O3 0.03500 0.05400 0.00910 -0.02200 0.00880 -0.00370 O4 0.07200 0.02900 0.04900 -0.03300 0.03800 -0.02500 O5 0.01800 0.01890 0.02060 -0.00690 0.00870 -0.00060 O6 0.01980 0.02170 0.03040 -0.00180 0.01350 -0.01040 O7 0.01830 0.01870 0.03110 -0.00700 0.00700 -0.01230 O8 0.02850 0.02260 0.03510 0.00240 0.00410 0.01810 O9 0.01820 0.02400 0.02700 0.00330 0.00820 0.00790 O10 0.03880 0.04000 0.01730 0.01730 0.01500 0.00660 O11 0.02880 0.02290 0.03260 0.00080 -0.00140 -0.00850 O12 0.04710 0.01960 0.03900 0.00590 0.00980 0.01750 Cl1 0.01750 0.02830 0.02820 0.00270 0.00750 -0.00370 Cl2 0.01650 0.02490 0.01740 -0.00070 0.00660 -0.00020 Cl3 0.02630 0.02550 0.02140 -0.00310 0.01140 -0.00680 Cl4 0.02330 0.02740 0.01860 -0.00070 0.00760 0.00350 Cl5 0.01940 0.02180 0.02640 0.00370 0.00380 0.00080 Na1 0.02830 0.02120 0.02430 0.00310 0.01020 -0.00280 Na2 0.02680 0.02620 0.03100 -0.00380 0.00700 0.00640 N1 0.05370 0.04990 0.06000 0.00350 0.01770 0.00580 H1 0.05370 0.04990 0.06000 0.00350 0.01770 0.00580 K1 0.05370 0.04990 0.06000 0.00350 0.01770 0.00580 N2 0.03810 0.02400 0.04150 -0.00650 0.00160 0.00530 H2 0.03810 0.02400 0.04150 -0.00650 0.00160 0.00530 K2 0.03810 0.02400 0.04150 -0.00650 0.00160 0.00530 N3 0.04100 0.04860 0.04920 0.00470 0.01920 0.00640 H3 0.04100 0.04860 0.04920 0.00470 0.01920 0.00640 K3 0.04100 0.04860 0.04920 0.00470 0.01920 0.00640 K4 0.03060 0.03980 0.02680 0.00900 0.00350 -0.00150