Kainite Borisov A S, Siidra O I, Ugolkov V L, Kuznetsov A N, Firsova V A, Charkin D O, Platonova N V, Pekov I V Mineralogical Magazine 86 (2022) 37-48 Complex hydrogen bonding and thermal behaviour over a wide temperature range of kainite KMg(SO4)Cl*2.75H2O Note: T = 100 K Locality: Wilhelmshall, Halberstadt, Saxony-Anhalt, Germany _database_code_amcsd 0021072 19.6742 16.18240 9.49140 90 94.8840 90 C2/m atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) K1 .19146 .5 .41940 .00972 .0086 .0101 .0108 0 .00303 0 K2 .19274 0 .93944 .00870 .0079 .0091 .0094 0 .00215 0 K3 .19459 .30633 .84773 .01079 .00961 .01477 .00804 -.00289 .00105 -.00005 Mg1 0 .5 .5 .0056 .0043 .0061 .0064 0 .0011 0 Mg2 0 0 0 .0060 .0052 .0063 .0066 0 .0015 0 Mg3 .25 .25 .5 .00650 .0054 .0070 .0072 .0006 .0017 .0000 Mg4 .00014 .24850 .24822 .00590 .0051 .0074 .0053 .0002 .0006 -.0005 S1 .09713 .33123 .51696 .00498 .00396 .0060 .00497 .00030 .00056 .00014 S2 -.09851 .16750 -.01353 .00515 .00431 .0062 .00502 .00003 .00069 .00004 Cl1 .21237 0 .27354 .01229 .0153 .0112 .0105 0 .0013 0 Cl2 .13966 0 .62304 .01103 .0102 .0109 .0121 0 .00190 0 Cl3 .17902 .38978 .13560 .01358 .00884 .0162 .0160 -.00235 .00302 -.00495 O1 .07142 .23267 .91539 .0081 .0075 .0086 .0079 .0002 -.0002 .0012 O2 .07127 .26847 .41419 .0087 .0074 .0100 .0084 .0000 -.0004 -.0017 O3 .07516 .31213 .65747 .0087 .0081 .0121 .0063 -.0016 .0023 .0009 O4 .07351 .41410 .47141 .0084 .0077 .0077 .0102 .0022 .0022 .0017 O5 .07163 .08636 .96308 .0082 .0085 .0065 .0097 -.0011 .0020 -.0015 O6 .07652 .18429 .15636 .0081 .0076 .0106 .0063 .0013 .0018 -.0010 O7 .17258 .33261 .52621 .0074 .0049 .0072 .0100 .0005 .0009 -.0004 O8 .17301 .16660 .01779 .0080 .0052 .0097 .0093 .0004 .0008 .0006 OW1 .04007 0 .21913 .0095 .0095 .0113 .0079 0 .0018 0 OW2 .02095 .5 .71999 .0091 .0089 .0111 .0073 0 .0008 0 OW3 .21256 .17391 .65194 .0124 .0120 .0111 .0145 .0001 .0032 .0033 OW4 .02579 .35847 .14657 .0088 .0082 .0085 .0098 .0000 .0019 -.0004 OW5 .01978 .13549 .64843 .0096 .0088 .0096 .0104 .0020 .0013 -.0002 OW6 .19665 .18599 .34253 .0107 .0078 .0115 .0124 .0017 -.0020 -.0030 OW7 .14690 .5 .8420 .0434 .0126 .106 .0111 0 -.0012 0 H1A .0910 0 .231 .065 H1B .014 0 .305 .065 H2A .0706 .5 .753 .065 H2B 0 .5 .812 .065 H3A .2469 .150 .724 .065 H3B .1823 .1249 .634 .065 H4A .0758 .365 .140 .065 H4B .0040 .4039 .198 .065 H5A .0646 .1068 .651 .065 H5B -.0084 .0939 .695 .065 H6A .2006 .1254 .327 .065 H6B .1528 .205 .293 .065 H7A .1921 .5 .801 .065 H7B .149 .5 .9473 .065