Amarantite
Mereiter K
ICSD Communications 2018 (2018) https://dx.doi.org/10.25505/fiz.icsd.cc20vqtf
Experimental crystal structure determination
Note: T = 296 K
Locality:  Tierra Amarilla, Chile
_database_code_amcsd 0020886
6.6548 8.9204 11.6053 97.260 95.634 90.383 P-1
atom       x      y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Fe1   .35597 .58727 .56398 .01154 .01036 .01459 .00979  .00104  .00144 .00169
Fe2   .72506 .42607 .73683 .01282 .01147 .01717 .01038  .00138  .00115 .00379
S1    .42105 .66757 .84931 .01422 .01310 .01953 .00980  .00108  .00132 .00075
O1    .35379 .69757 .72728 .01679  .0203  .0199  .0099  .00291  .00091 .00138
O2    .53502 .52503 .84220 .02075  .0228  .0244  .0172   .0083   .0073  .0063
O3    .24076 .64750 .90754 .02586  .0172  .0466  .0158   .0054  .00696  .0073
O4    .54863 .79299 .90630 .02887  .0345  .0269  .0217  -.0078  -.0080 -.0019
S2   -.05401 .71110 .43223 .01180 .00985 .01365 .01271  .00132  .00196 .00411
O5    .06671 .66819 .53781 .01654  .0128  .0245  .0130  .00349  .00060 .00533
O6    .08254 .71920 .33970 .01644  .0152  .0202  .0158  .00267  .00619 .00581
O7   -.14746 .85506 .45873 .02102  .0222  .0174  .0253   .0074   .0078  .0051
O8   -.20845 .59209 .38986 .01910  .0160  .0206  .0212 -.00542 -.00201  .0077
O9    .61154 .48665 .59572 .01298 .01176  .0179 .00947  .00243  .00065 .00267
O1W   .47218 .79573 .53970 .02133  .0241  .0196  .0216  -.0030   .0080  .0033
H1A   .53640 .83940 .59601   .044
H1B   .53094 .80467 .48396   .051
O2W   .90808 .61492 .75163 .02001  .0172  .0256  .0172  -.0047  .00004  .0043
H2A   .93807 .64121 .69207   .050
H2B   .00579 .62473 .79812   .043
O3W   .89325 .38407 .88597 .02587  .0211  .0457  .0133   .0114  .00328  .0114
H3A   .84641 .37605 .94585   .046
H3B   .99286 .33447 .88403   .034
O4W   .54793 .23778 .73278 .02367  .0185  .0197  .0354   .0003   .0091  .0088
H4A   .59196 .15472 .73409   .036
H4B   .45812 .24676 .77403   .044
O5W   .68606 .95588 .73254 .03163  .0282  .0260  .0417  -.0017   .0025  .0092
H5A   .80544 .95703 .72878   .049
H5B   .66477 .91998 .79004   .054
O6W   .10272 .96573 .72227 .02950  .0376  .0231  .0288   .0049   .0043  .0060
H6A   .16833 .89078 .72013   .059
H6B   .10919 .00028 .66237   .060
O7W   .23806 .21904 .87401 .02877  .0273  .0331  .0247   .0002  -.0026  .0034
H7B   .28420 .21022 .93905   .060
H7A   .20176 .13714 .84225   .054