Mozartite Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E American Mineralogist 82 (1997) 841-848 Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A single-crystal X-ray, FTIR, and structure modeling study Sample: at T = 500 K _database_code_amcsd 0001933 5.846 7.248 8.726 90 90 90 P2_12_12_1 atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ca .0210 .3746 .67425 .0156 .0125 .0085 .0008 .0004 .0019 Mn .7477 .25699 -.00342 .0058 .0083 .0059 -.0005 .0007 -.0004 Si .5096 .6290 .8163 .0072 .0082 .0069 -.0006 .0002 .0006 H .060 .579 .031 .08 O1 .4907 .4531 .9333 .0106 .0095 .0096 .001 .001 .0017 O2 .0676 .7026 .0627 .023 .010 .013 .0002 .001 -.0047 O3 .2721 .6552 .7219 .005 .016 .011 .0008 -.0015 .0009 O4 .7368 .6221 .7072 .012 .015 .007 .003 .0010 .0014 O5 .0027 .3933 -.0610 .0071 .0089 .010 -.001 -.002 .0005