Povondraite Watenphul A, Burgdorf M, Schlüter J, Horn I, Malcherek T, Mihailova B American Mineralogist 101 (2016) 970-985 Exploring the potential of Raman spectroscopy for crystallochemical analyses of complex hydrous silicates: II. Tourmalines Note: Sample S33 Locality: Cristalmayu valley, Alto Chapare district, Cochabamba department, Bolivia _database_code_amcsd 0021212 16.2467 16.2467 7.4740 90 90 120 R3m atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) NaX 2/3 1/3 .2825 .634 .0171 .0158 .0158 .0197 .0079 0 0 KX 2/3 1/3 .2825 .366 .0171 .0158 .0158 .0197 .0079 0 0 Fe3+Y .21077 .605385 .19380 .546 .00778 .0073 .00574 .0108 .00363 -.00212 -.00106 MgY .21077 .605385 .19380 .257 .00778 .0073 .00574 .0108 .00363 -.00212 -.00106 TiY .21077 .605385 .19380 .197 .00778 .0073 .00574 .0108 .00363 -.00212 -.00106 Fe3+Z .03448 .63032 .22438 .661 .00613 .00523 .00592 .00732 .00286 -.00039 -.00070 MgZ .03448 .63032 .22438 .261 .00613 .00523 .00592 .00732 .00286 -.00039 -.00070 AlZ .03448 .63032 .22438 .078 .00613 .00523 .00592 .00732 .00286 -.00039 -.00070 SiT .14409 .66511 -.16270 .00625 .0057 .0055 .0079 .00313 -.00042 .00020 B -.1138 .44310 .0450 .0077 .0070 .0060 .0104 .0035 -.0016 -.0008 O1 1/3 2/3 .0622 .0140 .0165 .0165 .0089 .0082 0 0 O2 .27201 .54403 .3433 .0102 .0091 .0072 .0137 .0036 .0011 .0022 O3 .07469 .53734 .3241 .0113 .0170 .0107 .0083 .0085 .0008 .0004 O4 .24128 .75872 -.2307 .0111 .0080 .0080 .0127 .0006 .0000 .0000 O5 .14995 .57497 -.2479 .0105 .0142 .0074 .0123 .0071 .0021 .0010 O6 .14069 .65772 .0524 .0088 .0098 .0106 .0076 .0061 -.0001 .0003 O7 .05252 .66704 -.2387 .0089 .0076 .0118 .0099 .0068 -.0001 .0010 O8 -.06568 .54006 .0619 .0106 .0106 .0049 .0149 .0026 -.0038 -.0009 H3 .089 .545 .448 .04