data_global _chemical_name_mineral 'Itelmenite' loop_ _publ_author_name 'Nazarchuk E V' 'Siidra O I' 'Agakhanov A A' 'Lukina E A' 'Avdontseva E Y' 'Karpov G A' _journal_name_full 'Mineralogical Magazine' _journal_volume 82 _journal_year 2018 _journal_page_first 1233 _journal_page_last 1241 _publ_section_title ; Itelmenite, Na2CuMg2(SO4)4, a new anhydrous sulfate mineral from the Tolbachik volcano ; _database_code_amcsd 0021069 _chemical_compound_source 'Tolbachik volcano, Kamchatka Peninsula, Russia' _chemical_formula_sum 'Cu1.1 Mg1.55 Zn.35 Na1.975 K.025 S4 O16' _cell_length_a 9.568 _cell_length_b 8.790 _cell_length_c 28.715 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2415.010 _exptl_crystal_density_diffrn 3.086 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-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 CuM1 0.16474 0.25983 0.62640 0.71000 0.01340 MgM1 0.16474 0.25983 0.62640 0.09000 0.01340 ZnM1 0.16474 0.25983 0.62640 0.20000 0.01340 MgM2 0.31150 0.43280 0.45028 0.55000 0.01870 CuM2 0.31150 0.43280 0.45028 0.39000 0.01870 ZnM2 0.31150 0.43280 0.45028 0.06000 0.01870 MgM3 -0.14980 0.08580 0.69726 0.91000 0.01020 ZnM3 -0.14980 0.08580 0.69726 0.09000 0.01020 Na1 -0.09820 0.42010 0.44265 0.97500 0.02840 K1 -0.09820 0.42010 0.44265 0.02500 0.02840 Na2 -0.04900 0.13920 0.81032 1.00000 0.02180 S1 -0.12370 0.38990 0.62989 1.00000 0.01240 S2 0.05841 -0.07260 0.62062 1.00000 0.01080 S3 0.12946 0.28510 0.73462 1.00000 0.01030 S4 0.10424 0.22820 0.51499 1.00000 0.01550 O1 -0.01630 0.23630 0.72850 1.00000 0.01490 O2 0.17990 0.03140 0.61670 1.00000 0.01680 O3 0.11220 -0.23060 0.61700 1.00000 0.01370 O4 0.13490 0.45040 0.74200 1.00000 0.01570 O5 0.18650 0.08970 0.50850 1.00000 0.02160 O6 0.13310 0.33780 0.47710 1.00000 0.02350 O7 0.18720 0.20530 0.77510 1.00000 0.01590 O8 -0.16380 0.44520 0.58400 1.00000 0.02600 O9 -0.04700 0.19990 0.51490 1.00000 0.02300 O10 -0.00630 -0.05400 0.66650 1.00000 0.01830 O11 -0.03980 -0.04600 0.58290 1.00000 0.02210 O12 -0.14450 0.22400 0.63300 1.00000 0.02400 O13 0.02890 0.42390 0.63610 1.00000 0.01880 O14 0.21240 0.24460 0.69260 1.00000 0.01660 O15 -0.19520 0.47000 0.66680 1.00000 0.02270 O16 0.14620 0.30280 0.55910 1.00000 0.02340 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 CuM1 0.01430 0.01590 0.01000 0.00400 -0.00040 -0.00140 MgM1 0.01430 0.01590 0.01000 0.00400 -0.00040 -0.00140 ZnM1 0.01430 0.01590 0.01000 0.00400 -0.00040 -0.00140 MgM2 0.01120 0.02640 0.01860 0.00220 0.00150 0.00800 CuM2 0.01120 0.02640 0.01860 0.00220 0.00150 0.00800 ZnM2 0.01120 0.02640 0.01860 0.00220 0.00150 0.00800 MgM3 0.00750 0.01120 0.01170 -0.00040 -0.00030 -0.00210 ZnM3 0.00750 0.01120 0.01170 -0.00040 -0.00030 -0.00210 Na1 0.03250 0.02500 0.02800 -0.00170 0.00090 -0.00520 K1 0.03250 0.02500 0.02800 -0.00170 0.00090 -0.00520 Na2 0.02480 0.02300 0.01800 -0.00110 0.00160 -0.00050 S1 0.00990 0.01240 0.01490 0.00150 0.00230 0.00200 S2 0.00980 0.01130 0.01130 0.00150 0.00000 0.00000 S3 0.00840 0.01240 0.01000 -0.00030 -0.00010 -0.00120 S4 0.01970 0.01510 0.01170 -0.00100 -0.00240 0.00090 O1 0.01100 0.01800 0.01700 -0.00400 -0.00300 0.00000 O2 0.01600 0.01400 0.02000 -0.00300 0.00500 -0.00300 O3 0.01200 0.01300 0.01700 0.00160 -0.00100 -0.00100 O4 0.01800 0.01300 0.01600 -0.00200 -0.00100 -0.00200 O5 0.01800 0.02700 0.01900 0.00200 -0.00100 -0.00100 O6 0.03100 0.02000 0.02000 -0.00500 -0.00600 0.00600 O7 0.01500 0.02100 0.01200 0.00500 -0.00100 0.00200 O8 0.02300 0.04000 0.01500 0.01000 -0.00200 0.00300 O9 0.02000 0.02400 0.02500 0.00200 -0.00500 0.00000 O10 0.01800 0.02400 0.01400 0.00400 0.00400 0.00000 O11 0.02300 0.02500 0.01800 0.00600 -0.00900 -0.00100 O12 0.02400 0.01200 0.03600 -0.00200 0.00400 0.00100 O13 0.01000 0.02200 0.02500 0.00200 0.00000 -0.00400 O14 0.01400 0.02700 0.00900 0.00400 0.00300 -0.00200 O15 0.02200 0.02800 0.01800 0.00900 0.00700 0.00000 O16 0.03400 0.02100 0.01500 -0.00100 -0.00800 -0.00400