Pyrosmalite-(Fe) Yang H, Downs R T, Yang Y W, Allen W H Acta Crystallographica E68 (2011) i7-i8 Pyrosmalite-(Fe), Fe8Si6O15(OH,Cl)10 Locality: Burguillos del Cerro, Badajos, Spain Note: sample rruff.info/R050158 _database_code_amcsd 0018558 13.3165 13.3165 7.0845 90 90 120 P-3m1 atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Fe1 0 0 0 .01547 .0118 .0118 .0229 .00589 0 0 Fe2 .25510 0 0 .01193 .01001 .00849 .01679 .00424 .00094 .00188 Fe3 .5 0 0 .01004 .00893 .0089 .0123 .00444 .00070 .00141 Fe4 .50261 .251306 .01962 .00953 .00747 .00783 .01318 .00373 .00033 .00016 Si1 .43696 .10405 .62679 .00674 .0067 .0056 .00817 .00325 -.00031 -.00047 O1 .34125 0 .5 .0126 .0101 .0098 .0178 .0049 -.0028 -.0056 O2 .56373 .12746 .5610 .0113 .0089 .0146 .0122 .0073 .0002 .0005 O3 .43070 .21535 .5580 .0122 .0176 .0094 .0124 .0088 -.0015 -.0008 O4 .41964 .08283 .84971 .0100 .0105 .0116 .0084 .0060 .0004 .0013 Cl1 .16942 .08471 .7741 .619 .0189 .0153 .0195 .0205 .0076 -.0003 -.00016 OH1 .1647 .0824 .8785 .381 .0133 .018 .0133 .010 .0090 -.0013 -.0007 Oh2 .33476 .16738 .1306 .0129 .0128 .0130 .0130 .0064 .0030 .0015 Oh3 .58147 .16295 .1443 .0106 .0114 .0127 .0082 .0063 .0006 .0013 Oh4 1/3 2/3 .1263 .0111 .0109 .0109 .0117 .0054 0 0 Wat .1055 .1055 .5 .147 .069 H1 .334 .1671 .255 .030 H2 .5810 .162 .264 .030 H3 1/3 2/3 .271 .030