Ettringite Hartman M R, Berliner R Cement and Concrete Research 36 (2006) 364-370 Investigation of the structure of ettringite by time-of-flight neutron powder diffraction techniques Locality: synthetic _database_code_amcsd 0012178 11.166881 11.166881 21.35366 90 90 120 P31c atom x y z occ Uiso Ca1 .01728 .81739 .87354 .0016 Ca2 .99562 .18454 .12035 .0053 Al1 0 0 0 .0087 Al2 0 0 .2500 .0145 S1 1/3 2/3 .48610 .0034 S2 1/3 2/3 .75133 .0010 S3 1/3 2/3 .00518 .0031 O1 .98382 .12132 .94179 .00018 H1 .98854 .20257 .96238 .9623 .0217 O2 .98842 .86144 .04767 .00153 H2 .01959 .80734 .03030 .9623 .0062 O3 -.00939 .12449 .80253 .00081 H3 -.00130 .20769 .78399 .9623 .0304 O4 .00098 .86182 .18962 .00127 H4 .00302 .79409 .21801 .9623 .0059 O5 -.01163 .33879 .04562 .0144 H5a .06576 .41250 .02238 .9623 .0183 H5b -.08851 .35436 .03612 .9623 .0272 O6 .00925 .66069 .95641 .0064 H6a -.08154 .58617 .96669 .9623 .0128 H6b .08387 .64300 .96162 .9623 .0219 O7 .00390 .34609 .20013 .0088 H7a .07465 .40037 .22763 .9623 .0300 H7b -.07236 .35908 .21121 .9623 .0254 O8 .99670 .65662 .78884 .0048 H8a .91400 .5666 .78262 .9623 .0224 H8b .06053 .62622 .78286 .9623 .0314 O9 .27089 .40715 .62005 .0042 H9a .28372 .47302 .65001 .9623 .0612 H9b .29146 .46375 .57734 .9623 .0358 O10 .75483 .60037 .37292 .0254 H10a .70681 .53234 .33675 .9623 .0344 H10b .70225 .535754 .40751 .9623 .0109 O11 .25358 .41070 .13011 .0124 H11a .31831 .37355 .12870 .9623 .0536 H11b .28293 .49551 .10470 .9623 .0039 O12 .75758 .58990 .86986 .0107 H12a .70580 .64553 .87646 .9623 .0284 H12b .68462 .49216 .85504 .9623 .0686 O13 1/3 2/3 .42314 .0208 O14 1/3 2/3 .81909 .0465 O15 1/3 2/3 .06442 .0192 O16 .19724 .62973 .51087 .0106 O17 .19730 .63822 .71742 .0238 O18 .18695 .56856 -.01993 .0069 O19 .19655 .62933 .23225 .4986 .00016 H19a .27865 .63321 .24555 .4774 .0311 H19b .21255 .72514 .20972 .4774 .0277