data_global _chemical_name_mineral 'Kainite' loop_ _publ_author_name 'Borisov A S' 'Siidra O I' 'Ugolkov V L' 'Kuznetsov A N' 'Firsova V A' 'Charkin D O' 'Platonova N V' 'Pekov I V' _journal_name_full 'Mineralogical Magazine' _journal_volume 86 _journal_year 2022 _journal_page_first 37 _journal_page_last 48 _publ_section_title ; Complex hydrogen bonding and thermal behaviour over a wide temperature range of kainite KMg(SO4)Cl*2.75H2O Note: T = 100 K ; _database_code_amcsd 0021072 _chemical_compound_source 'Wilhelmshall, Halberstadt, Saxony-Anhalt, Germany' _chemical_formula_sum 'K4 Mg4 S4 Cl4 O27 H22' _cell_length_a 19.6742 _cell_length_b 16.18240 _cell_length_c 9.49140 _cell_angle_alpha 90 _cell_angle_beta 94.8840 _cell_angle_gamma 90 _cell_volume 3010.860 _exptl_crystal_density_diffrn 2.157 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv K1 0.19146 0.50000 0.41940 0.00972 K2 0.19274 0.00000 0.93944 0.00870 K3 0.19459 0.30633 0.84773 0.01079 Mg1 0.00000 0.50000 0.50000 0.00560 Mg2 0.00000 0.00000 0.00000 0.00600 Mg3 0.25000 0.25000 0.50000 0.00650 Mg4 0.00014 0.24850 0.24822 0.00590 S1 0.09713 0.33123 0.51696 0.00498 S2 -0.09851 0.16750 -0.01353 0.00515 Cl1 0.21237 0.00000 0.27354 0.01229 Cl2 0.13966 0.00000 0.62304 0.01103 Cl3 0.17902 0.38978 0.13560 0.01358 O1 0.07142 0.23267 0.91539 0.00810 O2 0.07127 0.26847 0.41419 0.00870 O3 0.07516 0.31213 0.65747 0.00870 O4 0.07351 0.41410 0.47141 0.00840 O5 0.07163 0.08636 0.96308 0.00820 O6 0.07652 0.18429 0.15636 0.00810 O7 0.17258 0.33261 0.52621 0.00740 O8 0.17301 0.16660 0.01779 0.00800 OW1 0.04007 0.00000 0.21913 0.00950 OW2 0.02095 0.50000 0.71999 0.00910 OW3 0.21256 0.17391 0.65194 0.01240 OW4 0.02579 0.35847 0.14657 0.00880 OW5 0.01978 0.13549 0.64843 0.00960 OW6 0.19665 0.18599 0.34253 0.01070 OW7 0.14690 0.50000 0.84200 0.04340 H1A 0.09100 0.00000 0.23100 0.06500 H1B 0.01400 0.00000 0.30500 0.06500 H2A 0.07060 0.50000 0.75300 0.06500 H2B 0.00000 0.50000 0.81200 0.06500 H3A 0.24690 0.15000 0.72400 0.06500 H3B 0.18230 0.12490 0.63400 0.06500 H4A 0.07580 0.36500 0.14000 0.06500 H4B 0.00400 0.40390 0.19800 0.06500 H5A 0.06460 0.10680 0.65100 0.06500 H5B -0.00840 0.09390 0.69500 0.06500 H6A 0.20060 0.12540 0.32700 0.06500 H6B 0.15280 0.20500 0.29300 0.06500 H7A 0.19210 0.50000 0.80100 0.06500 H7B 0.14900 0.50000 0.94730 0.06500 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 K1 0.00860 0.01010 0.01080 0.00000 0.00303 0.00000 K2 0.00790 0.00910 0.00940 0.00000 0.00215 0.00000 K3 0.00961 0.01477 0.00804 -0.00289 0.00105 -0.00005 Mg1 0.00430 0.00610 0.00640 0.00000 0.00110 0.00000 Mg2 0.00520 0.00630 0.00660 0.00000 0.00150 0.00000 Mg3 0.00540 0.00700 0.00720 0.00060 0.00170 0.00000 Mg4 0.00510 0.00740 0.00530 0.00020 0.00060 -0.00050 S1 0.00396 0.00600 0.00497 0.00030 0.00056 0.00014 S2 0.00431 0.00620 0.00502 0.00003 0.00069 0.00004 Cl1 0.01530 0.01120 0.01050 0.00000 0.00130 0.00000 Cl2 0.01020 0.01090 0.01210 0.00000 0.00190 0.00000 Cl3 0.00884 0.01620 0.01600 -0.00235 0.00302 -0.00495 O1 0.00750 0.00860 0.00790 0.00020 -0.00020 0.00120 O2 0.00740 0.01000 0.00840 0.00000 -0.00040 -0.00170 O3 0.00810 0.01210 0.00630 -0.00160 0.00230 0.00090 O4 0.00770 0.00770 0.01020 0.00220 0.00220 0.00170 O5 0.00850 0.00650 0.00970 -0.00110 0.00200 -0.00150 O6 0.00760 0.01060 0.00630 0.00130 0.00180 -0.00100 O7 0.00490 0.00720 0.01000 0.00050 0.00090 -0.00040 O8 0.00520 0.00970 0.00930 0.00040 0.00080 0.00060 OW1 0.00950 0.01130 0.00790 0.00000 0.00180 0.00000 OW2 0.00890 0.01110 0.00730 0.00000 0.00080 0.00000 OW3 0.01200 0.01110 0.01450 0.00010 0.00320 0.00330 OW4 0.00820 0.00850 0.00980 0.00000 0.00190 -0.00040 OW5 0.00880 0.00960 0.01040 0.00200 0.00130 -0.00020 OW6 0.00780 0.01150 0.01240 0.00170 -0.00200 -0.00300 OW7 0.01260 0.10600 0.01110 0.00000 -0.00120 0.00000