Hatrurite Nishi F, Takeuchi Y, Maki I Zeitschrift fur Kristallographie 172 (1985) 297-314 Tricalcium silicate Ca3O[SiO4]: The monoclinic superstructure Locality: synthetic _database_code_amcsd 0010938 33.083 7.027 18.499 90 94.12 90 Cm atom x y z occ Biso Ca1A .0075 0 .0090 .5 4.0 Ca1B .0024 0 .0056 .5 4.0 Ca2A .6672 0 .1751 .5 .1 Ca2B .6673 0 .1741 .5 .1 Ca3A .3240 0 .3330 .5 1.0 Ca3B .3193 0 .3307 .5 1.0 Ca4A .0020 0 .5044 .5 .4 Ca4B -.0133 0 .4971 .5 .4 Ca5A .6640 0 .6714 .5 .6 Ca5B .6632 0 .6697 .5 .6 Ca6A .3428 0 .8352 .5 1.6 Ca6B .3301 0 .8213 .5 1.6 Ca7A .5973 0 -.0611 .5 .2 Ca7B .5911 0 -.0691 .5 .2 Ca8A .2611 0 .0952 .5 2.5 Ca8B .2568 0 .0864 .5 2.5 Ca9A -.0801 0 .2667 .5 1.3 Ca9B -.0810 0 .2644 .5 1.3 Ca10A .5874 0 .4390 .5 .9 Ca10B .5856 0 .4369 .5 .9 Ca11A .2575 0 .5989 .5 .2 Ca11B .2561 0 .5976 .5 .2 Ca12A -.0742 0 .7698 .5 .6 Ca12B -.0743 0 .7689 .5 .6 Ca13A .7356 0 -.1037 .5 .3 Ca13B .7413 0 -.0957 .5 .3 Ca14A .4000 0 .0792 .5 3.9 Ca14B .3982 0 .0706 .5 3.9 Ca15A .0651 0 .2486 .5 .9 Ca15B .0628 0 .2445 .5 .9 Ca16A .7286 0 .4010 .5 1.8 Ca16B .7272 0 .4042 .5 1.8 Ca17A .4004 0 .5711 .5 1.4 Ca17B .3984 0 .5675 .5 1.4 Ca18A .0694 0 .7491 .5 1.5 Ca18B .0647 0 .7349 .5 1.5 Ca19A -.0846 .2988 -.0926 .5 1.0 Ca19B -.0793 .2677 -.0789 .5 1.0 Ca20A .5799 .3018 .0844 .5 1.6 Ca20B .5850 .2058 .1013 .5 1.6 Ca21A .2411 .2447 .2470 .5 .2 Ca21B .2459 .2559 .2501 .5 .2 Ca22A -.0941 .2566 .4130 .5 .2 Ca22B -.0885 .2550 .4273 .5 .2 Ca23A .5744 .2726 .5851 .5 .8 Ca23B .5784 .2399 .5943 .5 .8 Ca24A .2435 .2491 .7443 .5 .5 Ca24B .2468 .2347 .7554 .5 .5 Ca25A .0052 .2343 -.1598 .5 .1 Ca25B .0051 .2338 -.1501 .5 .1 Ca26A .6704 .2318 .0073 .5 .2 Ca26B .6771 .2306 .0144 .5 .2 Ca27A .3354 .2257 .1731 .5 .3 Ca27B .3365 .2385 .1853 .5 .3 Ca28A -.0047 .2281 .3417 .5 .2 Ca28B .0018 .2540 .3490 .5 .2 Ca29A .6630 .2288 .5097 .5 .9 Ca29B .6688 .2292 .5147 .5 .9 Ca30A .3350 .2592 .6750 .5 .7 Ca30B .3360 .2165 .6827 .5 .7 Ca31A .8294 .2577 -.0192 .5 1.2 Ca31B .8306 .2893 -.0026 .5 1.2 Ca32A .4840 .2722 .1583 .5 1.8 Ca32B .4905 .2303 .1584 .5 1.8 Ca33A .1468 .2503 .3304 .5 1.4 Ca33B .1562 .2900 .3320 .5 1.4 Ca34A .8167 .2762 .4875 .5 .6 Ca34B .8224 .2520 .4918 .5 .6 Ca35A .4941 .2854 .6505 .5 .9 Ca35B .4893 .2759 .6649 .5 .9 Ca36A .1569 .2749 .8198 .5 .1 Ca36B .1643 .2675 .8283 .5 .1 Si1 .0833 0 .4288 2.1 Si2 .2384 0 -.0838 .3 Si3 .4292 0 .7460 1.5 Si4 .5699 0 .7506 .2 Si5 -.0943 0 .0741 .1 Si6 -.1015 0 .5918 1.5 Si7 .0966 0 -.0851 .5 Si8 .1637 0 .1591 1.0 Si9 .1628 0 .6629 .3 Si10 .2340 0 .4118 3.8 Si11 .4214 0 .2509 1.5 Si12 .5008 0 .0039 .7 Si13 .4975 0 .5004 2.5 Si14 .5682 0 .2442 .3 Si15 .7600 0 .0882 .2 Si16 .7563 0 .5803 .2 Si17 -.1748 0 .3338 .4 Si18 -.1693 0 -.1575 .2 O1A .990 0 .245 .5 4.2 O1B .988 0 .245 .5 4.2 O2A .038 0 .119 .5 3.8 O2B .052 0 .124 .5 3.8 O3A .030 0 .599 .5 2.8 O3B .038 0 .610 .5 2.8 O4A -.004 0 .753 .5 1.0 O4B -.005 0 .754 .5 1.0 O5A .372 0 -.077 .5 2.8 O5B .373 0 -.047 .5 2.8 O6A .329 0 .075 .5 4.1 O6B .331 0 .077 .5 4.1 O7A .289 0 .211 .5 2.7 O7B .289 0 .223 .5 2.7 O8A .362 0 .441 .5 .8 O8B .362 0 .442 .5 .8 O9A .325 0 .583 .5 .1 O9B .334 0 .595 .5 .1 O10A .282 0 .724 .5 1.4 O10B .293 0 .732 .5 1.4 O11A .666 0 -.093 .5 .5 O11B .675 0 -.081 .5 .5 O12A .627 0 .049 .5 1.5 O12B .634 0 .067 .5 1.5 O13A .706 0 .285 .5 2.6 O13B .704 0 .290 .5 2.6 O14A .648 0 .421 .5 2.1 O14B .655 0 .414 .5 2.1 O15A .608 0 .564 .5 1.5 O15B .622 0 .567 .5 1.5 O16A .705 0 .763 .5 1.4 O16B .709 0 .771 .5 1.4 O17A .949 0 .376 .5 1.5 O17B .957 0 .401 .5 1.5 O18A .960 0 .897 .5 .8 O18B .965 0 .907 .5 .8 OD11 .111 0 .357 8.1 OD12 .035 0 .408 4.2 OD13 .096 .187 .474 3.2 OU24 .215 0 -.011 .5 OU25 .286 0 -.063 2.9 OU26 .226 .184 -.133 2.1 OD31 .450 0 .668 1.7 OD32 .379 0 .730 2.3 OD33 .443 .183 .791 1.6 OU44 .549 0 .830 2.1 OU45 .616 0 .767 1.5 OU46 .555 .188 .704 2.0 OU54 -.118 0 .149 1.5 OU55 -.044 0 .093 1.2 OU56 -.107 .187 .027 2.7 OU64 -.123 0 .669 4.7 OU65 -.054 0 .608 3.8 OU66 -.117 .186 .542 2.3 OD71 .119 0 -.161 .68 .7 OD72 .048 0 -.103 .68 1.6 OD73 .110 .189 -.038 .68 3.9 OU74 .074 0 -.009 .32 4.0 OU75 .055 0 -.138 .32 2.0 OU76 .125 .189 -.073 .32 1.9 OG81 .141 .050 .080 .5 3.5 OG82 .134 -.123 .208 .5 3.5 OG83 .205 -.123 .151 .5 3.5 OG84 .176 .197 .202 .5 3.5 OD91 .185 0 .587 .59 1.3 OD92 .114 0 .645 .59 1.3 OD93 .176 .189 .710 .59 1.3 OU94 .140 0 .739 .32 1.3 OU95 .212 0 .681 .32 1.3 OU96 .141 .189 .627 .32 1.3 OG91 .140 .050 .584 .045 1.3 OG92 .133 -.123 .712 .045 1.3 OG93 .204 -.123 .655 .045 1.3 OG94 .175 .197 .706 .045 1.3 OD101 .255 0 .335 .59 11.0 OD102 .268 0 .480 .59 2.7 OD103 .206 .189 .415 .59 2. OU104 .212 0 .487 .41 6. OU105 .283 0 .430 .41 2. OU106 .221 .189 .365 .41 3. OD111 .444 0 .175 .57 5. OD112 .372 0 .233 .57 3. OD113 .435 .189 .298 .57 3. OU114 .399 0 .327 .43 5. OU115 .382 0 .193 .43 5. OU116 .450 .189 .257 .43 2.3 OU124 .478 0 .080 .43 6. OU125 .550 0 .022 .43 6. OU126 .487 .189 -.043 .43 6. OG121 .478 .050 -.075 .285 6. OG122 .466 -.123 .040 .285 6. OG123 .542 -.123 -.004 .285 6. OG124 .513 .197 .047 .285 6. OD131 .520 0 .425 .37 3.4 OD132 .448 0 .483 .37 3.4 OD133 .511 .189 .547 .37 3.4 OG131 .520 .050 .580 .315 3.4 OG132 .526 -.128 .451 .315 3.4 OG133 .456 -.123 .508 .315 3.4 OG134 .481 .197 .463 .315 3.4 OD141 .591 0 .169 .37 16. OD142 .602 0 .312 .37 12. OD143 .540 .189 .248 .37 2.4 OU144 .546 0 .320 .63 12. OU145 .617 0 .262 .63 6. OU146 .555 .189 .197 .63 16. OD151 .782 0 .013 .22 11. OD152 .711 0 .070 .22 4. OD153 .773 .189 .135 .22 2. OU154 .738 0 .164 .78 6. OU155 .726 0 .020 .78 2.4 OU156 .788 .189 .085 .78 3.3 OD161 .778 0 .505 .93 0.4 OD162 .707 0 .565 .93 0.5 OD163 .769 .191 .626 .93 1.4 OU164 .734 0 .656 .07 0.8 OU165 .717 0 .522 .07 0.8 OU166 .787 .180 .594 .07 0.8 OU174 -.197 0 .409 .07 4.6 OU175 -.126 0 .352 .07 4.6 OU176 -.188 .189 .287 .07 4.6 OG171 -.197 .050 .255 .2325 4.6 OG172 -.204 -.123 .383 .2325 4.6 OG173 -.134 -.123 .326 .2325 4.6 OG174 -.163 .197 .377 .2325 4.6 OG175 -.152 .050 .413 .2325 4.6 OG176 -.145 -.123 .285 .2325 4.6 OG177 -.216 -.123 .342 .2325 4.6 OG178 -.187 .197 .291 .2325 4.6 OU184 -.192 0 -.082 .78 2.0 OU185 -.120 0 -.140 .78 2.0 OU186 -.183 .189 -.204 .78 2.0 OG181 -.192 .050 -.237 .11 2.0 OG182 -.199 -.123 -.108 .11 2.0 OG183 -.128 -.123 -.165 .11 2.0 OG184 -.158 .210 -.125 .11 2.0