Krotite Kahlenberg V European Journal of Mineralogy 13 (2001) 403-410 On the Al/Fe substitution in iron doped monocalcium aluminate - the crystal structure of CaAl1.8Fe0.2O4 Locality: synthetic _database_code_amcsd 0006865 8.758 8.112 15.311 90 90.21 90 P2_1/n atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ca1 .2401 .0352 .0891 .0113 .0120 .0093 .0128 .0006 .0042 .0015 Ca2 .2681 .4697 .0716 .0137 .0122 .0134 .0155 .0019 -.0011 .0012 Ca3 .7396 .5282 .2470 .0187 .0168 .0183 .0212 .0003 .0003 -.0010 AlT1 .4236 .3270 .2384 .926 .0078 .0079 .0088 .0067 -.0013 .0002 -.0005 FeT1 .4236 .3270 .2384 .074 .0078 .0079 .0088 .0067 -.0013 .0002 -.0005 AlT2 .4197 .7261 .2332 .904 .0084 .0068 .0111 .0075 .0006 .0016 .0006 FeT2 .4197 .7261 .2332 .096 .0084 .0068 .0111 .0075 .0006 .0016 .0006 AlT3 .5983 .8290 .0781 .898 .0076 .0077 .0080 .0073 .0015 .0013 .0001 FeT3 .5983 .8290 .0781 .102 .0076 .0077 .0080 .0073 .0015 .0013 .0001 AlT4 .6120 .2222 .0809 .911 .0090 .0070 .0126 .0077 -.0008 .0014 -.0010 FeT4 .6120 .2222 .0809 .089 .0090 .0070 .0126 .0077 -.0008 .0014 -.0010 AlT5 .9358 .7294 .0915 .887 .0075 .0057 .0107 .0061 .0007 .0009 .0002 FeT5 .9358 .7294 .0915 .113 .0075 .0057 .0107 .0061 .0007 .0009 .0002 AlT6 .9388 .3344 .0922 .924 .0083 .0077 .0086 .0088 .0010 .0015 .0006 FeT6 .9388 .3344 .0922 .076 .0083 .0077 .0086 .0088 .0010 .0015 .0006 O1 .0775 .2396 .0240 .0121 .0125 .0131 .0109 .0020 .0042 .0017 O2 .0177 .5312 .1114 .0169 .0186 .0141 .0181 -.0006 -.0022 .0004 O3 .0550 .8667 .1487 .0161 .0176 .0173 .0136 -.0049 .0008 -.0001 O4 .2476 .2447 .2025 .0141 .0102 .0165 .0156 .0011 .0013 -.0001 O5 .4339 .2588 .0274 .0139 .0126 .0149 .0143 .0028 .0011 -.0023 O6 .4305 .8555 .1406 .0155 .0160 .0165 .0154 .0034 .0033 .0041 O7 .4341 .5249 .1878 .0182 .0239 .0159 .0148 -.0008 .0014 -.0002 O8 .5847 .2270 .1958 .0168 .0134 .0256 .0112 .0058 .0030 .0013 O9 .6795 .0234 .0542 .0168 .0150 .0140 .0214 .0008 .0068 -.0014 O10 .7552 .3598 .0465 .0169 .0188 .0126 .0194 -.0013 .0019 .0030 O11 .7462 .7276 .1349 .0158 .0131 .0209 .0136 .0022 .0015 .0030 O12 .9193 .2465 .1972 .0154 .0116 .0238 .0108 -.0004 -.0010 .0036