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Digenite |
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Will G, Hinze E, Abdelrahman A R M |
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European Journal of Mineralogy 14 (2002) 591-598 |
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Crystal structure analysis and refinement of digenite, Cu1.8S, in the |
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temperature range 20 to 500 C under controlled sulfur partial pressure |
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Sample: T = 200 C |
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Locality: synthetic |
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_database_code_amcsd 0006937 |
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5.589 5.589 5.589 90 90 90 Fm3m |
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atom x y z occ Biso |
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S 0 0 0 2.5 |
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Cu1 1/4 1/4 1/4 .275 3.0 |
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Cu3 .117 .18 .2685 .026 3.0 |
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Chalcocite |
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Will G, Hinze E, Abdelrahman A R M |
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European Journal of Mineralogy 14 (2002) 591-598 |
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Crystal structure analysis and refinement of digenite, Cu1.8S, in the |
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temperature range 20 to 500 C under controlled sulfur partial pressure |
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Sample: T = 300 C, sometimes called high-chalcocite |
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Locality: synthetic |
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_database_code_amcsd 0006938 |
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4.033 4.033 6.739 90 90 120 P6_3/mmc |
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atom x y z occ Biso |
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S 1/3 2/3 1/4 3.0 |
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Cu1 0 0 1/4 .52 4.5 |
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Cu2 1/3 2/3 .585 .285 4.5 |
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Cu3 0 1/2 0 .162 4.5 |
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Cu4 .183 .366 1/4 .125 4.5 |
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Cu5 0 0 0 .05 4.5 |
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Digenite |
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Will G, Hinze E, Abdelrahman A R M |
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European Journal of Mineralogy 14 (2002) 591-598 |
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Crystal structure analysis and refinement of digenite, Cu1.8S, in the |
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temperature range 20 to 500 C under controlled sulfur partial pressure |
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Sample: T = 400 C |
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Locality: synthetic |
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_database_code_amcsd 0006939 |
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5.593 5.593 5.593 90 90 90 Fm3m |
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atom x y z occ Biso |
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S 0 0 0 3.8 |
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Cu1 1/4 1/4 1/4 .25 5.0 |
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Cu2 1/2 1/2 1/2 .05 5.0 |
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Cu3 .1134 .16 .2642 .026 5.0 |
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Digenite |
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Will G, Hinze E, Abdelrahman A R M |
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European Journal of Mineralogy 14 (2002) 591-598 |
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Crystal structure analysis and refinement of digenite, Cu1.8S, in the |
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temperature range 20 to 500 C under controlled sulfur partial pressure |
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Sample: T = 500 C, sometimes called high-digenite |
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Locality: synthetic |
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_database_code_amcsd 0006940 |
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5.639 5.639 5.639 90 90 90 Fm3m |
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atom x y z occ Biso |
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S 0 0 0 4.5 |
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Cu1 1/4 1/4 1/4 .2575 7.0 |
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Cu2 1/2 1/2 1/2 .095 7.0 |
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Cu3 .1067 .166 .2826 .0289 7.0 |
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Coesite |
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Kirfe A, Will G, Arndt J |
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Zeitschrift fur Kristallographie 149 (1979) 315-326 |
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A new phase of coesite SiO2 |
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Note: this is a synthetic, twinned crystal of a typical coesite, |
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it is not really a new phase |
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_database_code_amcsd 0010809 |
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7.148 12.334 7.112 90 120.30 90 P2_1/a |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .3224 .3585 .3910 .0066 .0035 .0070 -.0009 .0032 -.0014 |
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Si2 .6864 .3582 .1106 .0049 .0016 .0066 -.0001 .0040 .0009 |
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Si3 .7874 .4086 .7432 .0096 .0042 .0105 .0004 .0079 .0006 |
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Si4 .2190 .4074 .7562 .0027 .0014 .0039 .0004 .0064 .0001 |
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O1 .2498 .2515 .2486 .0131 .0030 .0108 -.0015 .0063 -.0028 |
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O2 .0039 .3662 .7520 .0066 .0069 .0124 -.0025 .0061 -.0023 |
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O3 .2351 .3548 .5609 .0116 .0115 .0063 -.0016 .0058 -.0053 |
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O4 .5791 .3726 .5144 .0067 .0090 .0127 -.0024 .0058 -.0045 |
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O5 .7865 .4648 .2681 .0096 .0020 .0082 .0000 .0052 -.0011 |
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O6 .2083 .4581 .2334 .0164 .0026 .0155 .0015 .0063 .0000 |
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O7 .4275 .3738 -.0184 .0066 .0114 .0092 .0000 .0014 .0026 |
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O8 .7700 .3530 -.0597 .0188 .0077 .0179 .0016 .0153 .0010 |
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(NH3CH3)Al(SO4)2*12H2O |
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Abdeen A M, Will G, Schafer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
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Zeitschrift fur Kristallographie 157 (1981) 147-166 |
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X-ray and neutron diffraction study of alums |
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II. The crystal structure of methylammonium aluminium alum |
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III. The crystal structure of ammonium aluminium alum |
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Sample: neutron data |
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_database_code_amcsd 0010841 |
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12.314 12.314 12.314 90 90 90 Pa3 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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N .5156 .5156 .5156 .5 2.7 .0044 .0044 .0044 .0009 .0009 .0009 |
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Hn .0837 .5363 .0275 .5 6.2 .0012 .0120 .0175 .0010 .0016 .0017 |
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C .4501 .4501 .4501 .5 9.8 .0162 .0162 .0162 -.0015 -.0015 -.0015 |
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Hc .3851 .5072 .4134 .5 13.2 |
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Al 0 0 0 1.8 .0030 .0030 .0030 0 0 0 |
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S .3022 .3022 .3022 1.9 .0031 .0031 .0031 -.0015 -.0015 -.0015 |
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Os1 .2341 .2341 .2341 4.9 .0080 .0080 .0080 .0006 .0006 .0006 |
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Os2 .6911 .7530 .0914 4.5 .0057 .0118 .0048 -.0014 .0017 -.0051 |
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Ow1 .8521 .9810 .0185 2.2 .0022 .0044 .0042 -.0003 .0011 .0002 |
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Ow2 .0419 .1373 .2975 2.9 .0053 .0056 .0035 -.0002 -.0019 -.0017 |
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H1 .5423 .2018 .4728 2.5 .0014 .0044 .0063 -.0018 -.0009 -.0001 |
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H2 .4132 .1846 .4502 3.1 .0052 .0041 .0059 .0021 -.0019 -.0005 |
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H3 .2143 .4941 .1944 4.1 .0066 .0074 .0063 -.0008 .0029 .0023 |
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H4 .2148 .6103 .1697 4.0 .0090 .0045 .0063 -.0005 .0013 .0001 |
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(NH3CH3)Al(SO4)2*12H2O |
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Abdeen A M, Will G, Schaefer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
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Zeitschrift fur Kristallographie 157 (1981) 147-166 |
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X-ray and neutron diffraction study of alums |
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II. The crystal structure of methylammonium aluminium alum |
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III. The crystal structure of ammonium aluminium alum |
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Sample: X-ray data |
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_database_code_amcsd 0010842 |
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12.322 12.322 12.322 90 90 90 Pa3 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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N .5137 .5137 .5137 .5 3.4 .0056 .0056 .0056 .0004 -.0004 -.0004 |
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C .4504 .4504 .4504 .5 6.6 .0109 .0109 .0109 -.0040 -.0040 -.0040 |
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Al 0 0 0 2.3 .0037 .0037 .0037 0 0 0 |
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S .3020 .302 .302 2.8 .0046 .0046 .0046 .0012 .0012 .0012 |
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Os1 .2324 .2324 .2324 6.6 .0108 .0108 .0108 -.0008 -.0008 -.0008 |
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Os2 .6932 .7523 .0917 5.5 .0065 .0132 .0075 -.0042 .0018 -.0065 |
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Wat1 .8497 .9803 .0197 2.6 .0036 .0051 .0043 -.0002 .0004 .0007 |
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Wat2 .0420 .1351 .2965 3.6 .0064 .0057 .0057 -.0001 -.0007 -.0004 |
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Tschermigite |
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Abdeen A M, Will G, Schaefer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
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Zeitschrift fur Kristallographie 157 (1981) 147-166 |
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X-ray and neutron diffraction study of alums |
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II. The crystal structure of methylammonium aluminium alum |
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III. The crystal structure of ammonium aluminium alum |
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Locality: synthetic |
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Sample: X-ray data |
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_database_code_amcsd 0010843 |
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12.242 12.242 12.242 90 90 90 Pa3 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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N .5082 .5082 .5082 .5 2.88 .0048 .0048 .0048 .0003 .0003 .0003 |
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Al 0 0 0 1.68 .0027 .0027 .0027 0 0 0 |
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S .3083 .3083 .3083 2.04 .0034 .0034 .0034 .0006 .0006 .0006 |
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Os1 .2401 .2401 .2401 .831 4.68 .0078 .0078 .0078 -.0021 -.0021 -.0021 |
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Os2 .3130 .2652 .4199 .831 3.68 .0055 .0084 .0045 .0030 .0012 .0033 |
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Os1' .3709 .3709 .3709 .169 8.93 .0149 .0149 .0149 -.0062 -.0062 -.0062 |
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Os2' .2098 .3701 .2889 .169 8.41 .0100 .0218 .0103 .0142 .0053 .0134 |
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Wat1 .0171 -.0162 .1520 2.24 .0047 .0038 .0027 .0001 -.0003 .0001 |
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Wat2 .0454 .1377 .2979 3.22 .0059 .0047 .0055 .0005 -.0011 -.0009 |
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Tschermigite |
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Abdeen A M, Will G, Schafer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
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Zeitschrift fur Kristallographie 157 (1981) 147-166 |
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X-ray and neutron diffraction study of alums: |
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II. The crystal structure of methylammonium aluminium alum |
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III. The crystal structure of ammonium aluminium alum |
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Note: Neutron data |
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_database_code_amcsd 0010844 |
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12.248 12.248 12.248 90 90 90 Pa3 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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N .5070 .5070 .5070 .5 1.62 .0027 .0027 .0027 -.0013 -.0013 -.0013 |
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Hn1 .4389 .4389 .4389 .5 10.73 .0179 .0179 .0179 .0095 .0095 .0095 |
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Hn2 .4375 .4969 .5314 .5 8.07 .0116 .0251 .0037 -.0010 .0028 -.0054 |
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Al 0 0 0 1.92 .0032 .0032 .0032 0 0 0 |
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S .3111 .3111 .3111 4.02 .0067 .0067 .0067 .0012 .0012 .0012 |
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O1A .2385 .2385 .2385 .831 5.69 .0095 .0095 .0095 .0001 .0001 .0001 |
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O1B .3831 .3831 .3831 .169 9.65 .0161 .0161 .0161 -.0077 -.0077 -.0077 |
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O2A .3137 .2640 .4199 .831 3.59 .0045 .0083 .0052 .0029 .0020 .0036 |
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O2B .2105 .3556 .2823 .169 11.33 .0058 .0367 .0142 .0072 -.0021 .0090 |
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Ow1 .0177 .9829 .1530 2.38 .0057 .0022 .0040 -.0010 .0005 -.0011 |
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Ow2 .0442 .1367 .2990 3.18 .0063 .0034 .0062 -.0005 .0019 -.0007 |
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H1 .0275 .0432 .2059 3.70 .0056 .0087 .0042 -.0001 -.0001 .0006 |
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H2 .0429 .9171 .1874 3.28 .0085 .0042 .0037 .0007 -.0035 .0006 |
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H3 .9958 .1965 .2834 4.86 .0090 .0089 .0064 .0012 -.0021 -.0005 |
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H4 .1182 .1676 .2937 6.19 .0092 .0085 .0132 .0004 -.0059 -.0040 |
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Sylvite |
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Will G |
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Fortschritte der Mineralogie 59 (1981) 31-94 |
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Energiedispersion und Synchrotronstrahlung: Eine neue Methode und eine |
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neue Strahlenquelle fuer die Roentgenbeugung |
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_cod_database_code 1000050 |
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_database_code_amcsd 0012650 |
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3.634 3.634 3.634 90 90 90 Pm3m |
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atom x y z |
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K 0 0 0 |
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Cl .5 .5 .5 |
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Reinhardbraunsite |
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Kirfel A, Hamm H M, Will G |
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Tschermaks Mineralogische und Petrographische Mitteilungen 31 (1983) 137-150 |
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The crystal structure of reinhardbraunsite, Ca5(SiO4)2(OH,F)2, a new mineral |
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of the calcio-chondrodite type |
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Locality: synthetic |
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_database_code_amcsd 0015696 |
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11.458 5.052 8.840 90 108.91 90 P2_1/a |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cal .5 0 .5 .59 .00131 .00515 .00190 0 .00014 0 |
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Ca2 .16945 .00424 .30907 .53 .00108 .00569 .00194 .00040 .00055 .00026 |
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Ca3 .38147 .00820 .07791 .57 .00138 .00595 .00165 -.00007 .00052 .00023 |
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Si .35374 .57477 .29738 .98 .42 .00102 .00350 .00147 -.00008 .00036 -.00015 |
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P .35374 .57477 .29738 .02 .42 .00102 .00350 .00147 -.00008 .00036 -.00015 |
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O1 .48484 .70353 .29287 .41 .00114 .00712 .00276 -.00031 .00075 -.00046 |
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O2 .24725 .70627 .14380 .43 .00135 .00734 .00209 .00040 .00031 .00073 |
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O3 .33012 .70479 .45571 .64 .00164 .00596 .00217 .00004 .00077 .00024 |
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O4 .35234 .25310 .29631 .44 .00166 .00552 .00286 .00092 .00074 .00048 |
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F .05421 .25319 .09575 .485 .35 .00263 .01811 .00548 .00238 .00149 .00591 |
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O5 .05421 .25319 .09575 .63 .43 .00171 .01503 .00490 .00142 .00151 .00532 |
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H .021 .169 .042 .63 .43 .00171 .01503 .00490 .00142 .00151 .00532 |
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