Ettringite
Moore A E, Taylor H F W
Acta Crystallographica B26 (1970) 386-393
Crystal structure of ettringite
Locality: Scawt Hill, Northern Ireland
_database_code_amcsd 0009368
11.26 11.26 21.48 90 90 120 P31c
atom     x    y    z occ Biso
Al1      0    0 .000      1.2
Al2      0    0 .250      1.2
Ca1   .009 .816 .875      1.7
Ca2   .994 .189 .125      1.8
OH1   .994 .134 .948      2.2
OH2   .996 .865 .057      1.0
OH3   .004 .146 .805      1.6
OH4   .004 .876 .198      1.0
Wat5  .000 .348 .047      3.9
Wat6  .010 .663 .958      1.8
Wat7  .997 .345 .199      3.6
Wat8  .996 .655 .788      3.1
Wat9  .263 .405 .618      2.9
Wat10 .744 .593 .374      4.8
Wat11 .259 .406 .126      4.8
Wat12 .768 .598 .870      1.7
O13    1/3  2/3 .420      1.9
O14    1/3  2/3 .814      7.8
O15    1/3  2/3 .070      4.2
O16   .195 .642 .518      4.7
O17   .195 .620 .723      4.3
O18   .192 .585 .982      2.1
Wat19 .197 .637 .243 .56  5.4
S1     1/3  2/3 .491      2.2
S2     1/3  2/3 .750      1.6
S3     1/3  2/3 .009      1.4