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Potassium alum |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Locality: synthetic |
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Sample: T = 296 K |
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_database_code_amcsd 0009909 |
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12.1640 12.1640 12.1640 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .5 .5 .5 .0492 .0492 .0492 .0492 .0104 .0104 .0104 |
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Al 0 0 0 .0208 .0208 .0208 .0208 -.0004 -.0004 -.0004 |
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S .30764 .30764 .30764 .0265 .0265 .0265 .0265 .0037 .0034 .0037 |
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O3 .23898 .23898 .23898 .697 .0633 .0633 .0633 .0633 -.0121 -.0121 -.0121 |
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O3A .3749 .3749 .3749 .303 .0820 .082 .082 .082 -.028 -.028 -.028 |
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O4 .2648 .42078 .30973 .697 .0479 .0620 .0378 .044 .0213 .0212 .0115 |
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O4A .2853 .2042 .3643 .303 .0501 .048 .037 .066 .012 .023 .027 |
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O1 .15176 .01980 -.01855 .0308 .0237 .0385 .0303 -.0046 .0013 .0013 |
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O2 .04633 .13357 .30258 .0417 .0443 .0396 .0413 .0008 -.0050 -.0052 |
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H11 .1752 .0350 -.0683 .044 |
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H12 .198 .025 .038 .061 |
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H21 .104 .160 .299 .077 |
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H22 .008 .184 .290 .060 |
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Potassium alum |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Locality: synthetic |
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Sample: T = 173 K |
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_database_code_amcsd 0009910 |
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12.1350 12.1350 12.1350 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .5 .5 .5 .0271 .0271 .0271 .0271 .0082 .0082 .0082 |
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Al 0 0 0 .0130 .0130 .0130 .0130 .0001 .0001 .0001 |
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S .30610 .30610 .30610 .0150 .0150 .0150 .0150 .0018 .0018 .0018 |
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O3 .23606 .23606 .23606 .787 .0294 .0294 .0294 .0294 -.0038 -.0038 -.0038 |
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O3A .3746 .3746 .3746 .213 .0226 .023 .023 .023 -.007 -.007 -.007 |
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O4 .26302 .41979 .30624 .787 .0240 .0299 .0194 .0226 .0088 .0074 .0044 |
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O4A .2808 .2000 .3614 .213 .0185 .019 .016 .020 .002 .004 .009 |
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O1 .15173 .02080 -.01985 .0191 .0150 .0231 .0190 -.0021 .0007 .0014 |
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O2 .04692 .13071 .30399 .0232 .0233 .0227 .0235 .0007 .0022 -.0011 |
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H11 .1750 .0365 -.0726 .034 |
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H12 .1982 .0262 .034 .048 |
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H21 .104 .155 .3000 .044 |
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H22 .0009 .1821 .2914 .042 |
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Alum-(K) |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Locality: synthetic |
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Sample: T = 296 K |
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_database_code_amcsd 0009911 |
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12.1640 12.1640 12.1640 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .5 .5 .5 .0492 .0492 .0492 .0492 .0104 .0104 .0104 |
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Al 0 0 0 .0208 .0208 .0208 .0208 -.0004 -.0004 -.0004 |
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S .30764 .30764 .30764 .0265 .0265 .0265 .0265 .0037 .0034 .0037 |
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O3 .23898 .23898 .23898 .697 .0633 .0633 .0633 .0633 -.0121 -.0121 -.0121 |
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O3A .3749 .3749 .3749 .303 .0820 .082 .082 .082 -.028 -.028 -.028 |
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O4 .2648 .42078 .30973 .697 .0479 .0620 .0378 .044 .0213 .0212 .0115 |
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O4A .2853 .2042 .3643 .303 .0501 .048 .037 .066 .012 .023 .027 |
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O1 .15176 .01980 -.01855 .0308 .0237 .0385 .0303 -.0046 .0013 .0013 |
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O2 .04633 .13357 .30258 .0417 .0443 .0396 .0413 .0008 -.0050 -.0052 |
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H11 .1752 .0350 -.0683 .044 |
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H12 .198 .025 .038 .061 |
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H21 .104 .160 .299 .077 |
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H22 .008 .184 .290 .060 |
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Alum-(K) |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Locality: synthetic |
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Sample: T = 173 K |
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_database_code_amcsd 0009912 |
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12.1350 12.1350 12.1350 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .5 .5 .5 .0271 .0271 .0271 .0271 .0082 .0082 .0082 |
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Al 0 0 0 .0130 .0130 .0130 .0130 .0001 .0001 .0001 |
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S .30610 .30610 .30610 .0150 .0150 .0150 .0150 .0018 .0018 .0018 |
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O3 .23606 .23606 .23606 .787 .0294 .0294 .0294 .0294 -.0038 -.0038 -.0038 |
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O3A .3746 .3746 .3746 .213 .0226 .023 .023 .023 -.007 -.007 -.007 |
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O4 .26302 .41979 .30624 .787 .0240 .0299 .0194 .0226 .0088 .0074 .0044 |
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O4A .2808 .2000 .3614 .213 .0185 .019 .016 .020 .002 .004 .009 |
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O1 .15173 .02080 -.01985 .0191 .0150 .0231 .0190 -.0021 .0007 .0014 |
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O2 .04692 .13071 .30399 .0232 .0233 .0227 .0235 .0007 .0022 -.0011 |
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H11 .1750 .0365 -.0726 .034 |
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H12 .1982 .0262 .034 .048 |
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H21 .104 .155 .3000 .044 |
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H22 .0009 .1821 .2914 .042 |
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KCr(SO4)2*12H2O |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Sample: T = 296 K |
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_database_code_amcsd 0009913 |
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12.2305 12.2305 12.2305 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .5 .5 .5 .0767 .0767 .0767 .0767 .0088 .0088 .0088 |
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Cr 0 0 0 .0194 .0194 .0194 .0194 -.0007 -.0007 -.0007 |
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S .31011 .31011 .31011 .0267 .0267 .0267 .0267 .0035 .0035 .0035 |
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O3 .2420 .2420 .2420 .766 .0660 .0660 .0660 .0660 -.0151 -.0151 -.0151 |
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O3A .3751 .3751 .3751 .234 .1360 .136 .136 .136 -.057 -.057 -.057 |
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O4 .2682 .4227 .3128 .766 .0484 .0670 .0356 .0422 .0213 .0214 .0106 |
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O4A .2921 .2100 .3690 .234 .0720 .071 .049 .096 .030 .048 .054 |
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O1 .15869 .01364 -.0145 .0310 .0223 .0415 .0293 -.0049 .0017 .0019 |
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O2 .0470 .13945 .30272 .0430 .0456 .0402 .0433 .0019 -.0060 -.0064 |
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H11 .178 .030 -.056 .020 |
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H12 .200 .022 .040 .038 |
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H21 .105 .164 .301 .091 |
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H22 .014 .193 .312 .120 |
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KCr(SO4)2*12H2O |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Sample: T = 173 K |
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_database_code_amcsd 0009914 |
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12.2133 12.2133 12.2133 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .5 .5 .5 .0562 .0562 .0562 .0562 .0097 .0097 .0097 |
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Cr 0 0 0 .0111 .0111 .0111 .0111 -.0005 -.0005 -.0005 |
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S .30918 .30918 .30918 .0150 .0150 .0150 .0150 .0026 .0026 .0026 |
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O3 .2403 .2403 .2403 .913 .0400 .0400 .0400 .0400 -.0060 -.0060 -.0060 |
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O3A .3782 .3782 .3782 .087 .0320 .032 .032 .032 -.022 -.022 -.022 |
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O4 .2660 .42175 .31071 .913 .0303 .0398 .0238 .0271 .0150 .0118 .0076 |
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O4A .2856 .2030 .3612 .087 .0140 .015 .003 .023 .010 .024 .023 |
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O1 .15926 .01347 -.0155 .0189 .0135 .0256 .0177 -.0036 .0018 .0019 |
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O2 .0473 .13690 .30445 .0255 .0247 .0248 .0270 .0001 -.0038 -.0031 |
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H11 .181 .026 -.062 .016 |
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H12 .200 .017 .042 .012 |
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H21 .087 .160 .292 .046 |
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H22 .006 .178 .287 .016 |
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Lanmuchangite |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Locality: synthetic |
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Sample: T = 296 K |
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_database_code_amcsd 0009915 |
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12.2305 12.2305 12.2305 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Tl .5 .5 .5 .0519 .0519 .0519 .0519 .0083 .0083 .0083 |
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Al 0 0 0 .0196 .0196 .0196 .0196 -.0002 -.0002 -.0002 |
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S .31138 .31138 .31138 .0259 .0259 .0259 .0259 .0037 .0037 .0037 |
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O3 .2434 .2434 .2434 .843 .0650 .0650 .0650 .0650 -.0166 -.0166 -.0166 |
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O3A .3779 .3779 .3779 .157 .1300 .130 .130 .130 -.052 -.052 -.052 |
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O4 .2676 .4232 .3157 .843 .0465 .0640 .0342 .0417 .0240 .0205 .0103 |
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O4A .2918 .2065 .368 .157 .0640 .067 .044 .082 .026 .052 .040 |
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O1 .1521 .01508 -.0144 .0284 .0226 .0355 .0271 -.0034 .0007 .0021 |
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O2 .04606 .13994 .29729 .0405 .0457 .0351 .0408 .0025 -.0076 -.0060 |
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H11 .176 .028 -.066 .037 |
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H12 .192 .018 .038 .040 |
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H21 .1140 .1732 .293 .104 |
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H22 .004 .1919 .2958 .120 |
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Lanmuchangite |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Locality: synthetic |
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Sample: T = 173 K |
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_database_code_amcsd 0009916 |
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12.2070 12.2070 12.2070 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Tl .5 .5 .5 .0314 .0314 .0314 .0314 .0087 .0087 .0087 |
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Al 0 0 0 .0101 .0101 .0101 .0101 -.0001 -.0001 -.0001 |
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S .31104 .31104 .31104 .0135 .0135 .0135 .0135 .0025 .0025 .0025 |
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O3 .2420 .2420 .2420 .940 .0328 .0328 .0328 .0328 -.0061 -.0061 -.0061 |
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O3A .377 .377 .377 .060 .0500 .050 .050 .050 -.030 -.030 -.030 |
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O4 .2666 .42301 .31399 .940 .0261 .0372 .0198 .0213 .0164 .0112 .0057 |
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O4A .282 .201 .368 .060 .0100 .019 .000 .010 .008 .010 .016 |
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O1 .1526 .01481 -.0146 .0159 .0121 .0213 .0142 -.0027 .0009 .0018 |
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O2 .0469 .13812 .29852 .0220 .0235 .0201 .0225 .0033 -.0039 -.0012 |
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H11 .174 .034 -.068 .033 |
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H12 .194 .024 .042 .037 |
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H21 .115 .159 .296 .045 |
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H22 .005 .183 .293 .041 |
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TlGa(SO4)2*12H2O |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Sample: T = 296 K |
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_database_code_amcsd 0009917 |
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12.2368 12.2368 12.2368 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Tl .5 .5 .5 .0513 .0513 .0513 .0513 .0057 .0057 .0057 |
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Ga 0 0 0 .0199 .0199 .0199 .0199 -.0004 -.0004 -.0004 |
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S .31303 .31303 .31303 .0268 .0268 .0268 .0268 .0037 .0037 .0037 |
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O3 .2453 .2453 .2453 .830 .0700 .0700 .0700 .0700 -.0208 -.0208 -.0208 |
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O3A .3772 .3772 .3772 .170 .1900 .190 .190 .190 -.086 -.086 -.086 |
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O4 .2700 .4249 .3178 .830 .0478 .064 .0355 .0433 .024 .0229 .0111 |
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O4A .295 .212 .372 .170 .0790 .080 .057 .100 .038 .064 .062 |
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O1 .1579 .0104 -.0124 .0311 .0235 .0425 .0274 -.0055 -.0001 .0017 |
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O2 .0486 .1433 .2987 .0422 .0459 .0360 .0448 .0049 -.0089 -.0047 |
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H11 .177 .026 -.056 .035 |
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H12 .193 .022 .033 .040 |
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H21 .123 .168 .301 .109 |
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H22 .014 .180 .289 .032 |
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RbGa(SO4)2*12H2O |
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Nyburg S C, Steed J, Aleksovska S, Petrusevski V M |
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Acta Crystallographica B56 (2000) 204-209 |
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Structure of the alums. I. On the sulfate group disorder in the alpha-alums |
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Sample: T = 296 K |
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_database_code_amcsd 0009918 |
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12.2679 12.2679 12.2679 90 90 90 Pa3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Rb .5 .5 .5 .0514 .0514 .0514 .0514 .0108 .0108 .0108 |
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Ga 0 0 0 .0253 .0253 .0253 .0253 -.0004 -.0004 -.0004 |
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S .31299 .31299 .31299 .0305 .0305 .0305 .0305 .0037 .0037 .0037 |
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O3 .2453 .2453 .2453 .892 .0349 .0286 .0445 .0317 -.0035 .0008 .0030 |
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O3A .380 .380 .380 .108 .0680 .057 .038 .110 .014 .060 .040 |
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O4 .2701 .4245 .3178 .892 .0660 .0660 .0660 .0660 -.0149 -.0149 -.0149 |
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O4A .292 .211 .369 .108 .1800 .180 .180 .180 -.070 -.070 -.070 |
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O1 .1577 .0107 -.0125 .0451 .0486 .0402 .0465 .0025 -.0053 -.0041 |
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O2 .0479 .1425 .2988 .0507 .0640 .0422 .0458 .0213 .0185 .0088 |
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H11 .181 .029 -.061 .062 |
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H12 .203 .025 .048 .059 |
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H21 .102 .165 .299 .090 |
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H22 .013 .191 .285 .072 |
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