data_global _chemical_name_mineral 'Petrovite' loop_ _publ_author_name 'Filatov S K' 'Shablinskii A P' 'Krivovichev S V' 'Vergasova L P' 'Moskaleva S V' _journal_name_full 'Mineralogical Magazine' _journal_volume 84 _journal_year 2020 _journal_page_first 691 _journal_page_last 698 _publ_section_title ; Petrovite, Na10CaCu2(SO4)8, a new fumarolic sulfate from the Great Tolbachik fissure eruption, Kamchatka Peninsula, Russia ; _database_code_amcsd 0020915 _chemical_compound_source 'Great Tolbachik fissure, Kamchatka Peninsula, Russia' _chemical_formula_sum '(Cu.883 Mg.117) Na4.96 Ca.47 S4 K.1 O16' _cell_length_a 12.6153 _cell_length_b 9.0264 _cell_length_c 12.7166 _cell_angle_alpha 90 _cell_angle_beta 108.311 _cell_angle_gamma 90 _cell_volume 1374.727 _exptl_crystal_density_diffrn 2.802 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-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 Cu1 0.18775 0.09010 0.05695 0.88300 0.03063 Mg1* 0.18775 0.09010 0.05695 0.11700 0.03063 Na1 0.43241 -0.58365 0.30936 0.53000 0.01780 Ca1* 0.43241 -0.58365 0.30936 0.47000 0.01780 S1 0.34743 -0.10480 -0.02775 1.00000 0.03690 S2 -0.03339 0.09005 -0.14717 1.00000 0.03480 S3 0.19689 0.42089 0.09920 1.00000 0.04630 S4 0.39105 0.08439 0.28612 1.00000 0.02860 Na5 0.92753 0.27643 0.08026 1.00000 0.03130 Na2 0.43690 0.27898 0.05467 1.00000 0.04080 Na3 0.16368 0.32870 -0.16980 1.00000 0.07540 Na4 0.28512 -0.24860 0.21027 0.90000 0.06000 K4* 0.28512 -0.24860 0.21027 0.10000 0.06000 O1 0.28360 0.02920 0.20630 1.00000 0.04880 O2 0.36400 0.35140 -0.12120 1.00000 0.07180 O3 0.08200 0.14650 -0.08910 1.00000 0.05620 O4 0.31960 0.05030 -0.01640 1.00000 0.05310 O5 0.11730 0.35510 0.14770 1.00000 0.08500 O6 -0.02510 -0.06350 -0.17700 1.00000 0.06360 O7 0.46850 -0.03350 0.31470 1.00000 0.08910 O8 0.28620 -0.50680 0.18910 1.00000 0.08460 O9 -0.08750 0.17960 -0.24430 1.00000 0.07420 O10 0.41960 -0.16140 0.07800 1.00000 0.06910 O11 0.09840 -0.09640 0.06860 1.00000 0.05400 O12 0.24820 0.29940 0.05430 1.00000 0.07350 O13 0.43340 0.20680 0.23060 1.00000 0.08830 O14 0.14750 0.52490 0.01890 1.00000 0.14100 O15 0.24860 -0.19340 -0.07340 1.00000 0.09600 O16 0.40410 -0.12990 -0.10680 1.00000 0.13100 Na6 -0.10700 0.41500 -0.26290 0.30000 0.12000 Na6* -0.13700 0.42400 -0.26800 0.23000 0.09200 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 Cu1 0.02490 0.03520 0.02850 -0.00237 0.00366 0.00250 Mg1' 0.02490 0.03520 0.02850 -0.00237 0.00366 0.00250 Na1 0.01880 0.01710 0.01550 -0.00400 0.00270 -0.00260 Ca1' 0.01880 0.01710 0.01550 -0.00400 0.00270 -0.00260 S1 0.03480 0.04320 0.03100 0.00100 0.00780 -0.00540 S2 0.03060 0.04610 0.02420 -0.00130 0.00340 0.00080 S3 0.03670 0.03290 0.06730 0.00130 0.01340 0.00240 S4 0.02770 0.03010 0.02600 0.00000 0.00550 -0.00220 Na5 0.03000 0.02930 0.02690 0.00770 -0.00200 -0.00560 Na2 0.02970 0.04960 0.03660 0.00010 0.00110 -0.00090 Na3 0.04240 0.12600 0.05070 -0.01590 0.00530 0.03630 Na4 0.07650 0.02770 0.05690 0.00500 -0.00610 0.00290 K4' 0.07650 0.02770 0.05690 0.00500 -0.00610 0.00290 O1 0.03470 0.06470 0.04040 -0.01600 0.00220 -0.00170 O2 0.05900 0.08400 0.07200 0.00300 0.02000 0.03700 O3 0.04490 0.05960 0.05650 -0.01360 0.00510 0.01640 O4 0.05900 0.04110 0.05690 -0.00010 0.01470 0.00740 O5 0.10100 0.07500 0.08900 -0.02200 0.04500 -0.00600 O6 0.05500 0.06300 0.07100 -0.00480 0.01730 -0.00360 O7 0.09600 0.07200 0.07600 0.03900 -0.00500 -0.01000 O8 0.08700 0.05500 0.10600 -0.01500 0.02300 -0.03900 O9 0.07500 0.09800 0.04950 0.02000 0.01940 0.03790 O10 0.10000 0.04750 0.04840 0.02040 0.00650 0.01030 O11 0.05430 0.06600 0.04070 0.00460 0.01380 -0.00270 O12 0.05800 0.06400 0.10100 -0.01130 0.02900 -0.01900 O13 0.10500 0.11000 0.04270 -0.06100 0.01200 0.00580 O14 0.08500 0.11000 0.22600 0.02900 0.04600 0.12000 O15 0.06500 0.08100 0.13900 -0.01900 0.03000 -0.02700 O16 0.14400 0.20600 0.05200 0.12800 0.04200 0.03600 Na6 0.13000 0.12500 0.09500 0.00000 0.01800 -0.04000 Na6' 0.05100 0.09100 0.14000 -0.00200 0.04000 0.03400