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Braithwaiteite |
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Hawthorne F C, Cooper M A, Paar W H |
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Journal of Coordination Chemistry 61 (2008) 15-29 |
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The crystal structure of braithwaiteite |
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Locality: Black Vein, Laurani, Bolivia |
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_database_code_amcsd 0013021 |
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7.0308 9.8823 10.6754 106.973 104.274 93.839 P-1 |
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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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As1 .33679 .29089 .14914 .01027 .01158 .00838 .01128 .00194 .00300 .00382 |
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As2 .85183 .64761 .27315 .01285 .01238 .01489 .01110 .00178 .00301 .00417 |
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As3 .29261 .80421 .14848 .00982 .01070 .00859 .01085 .00183 .00261 .00436 |
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SbM1 .5 0 0 .57 .01032 .0101 .0092 .0131 .00217 .00425 .00460 |
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TiM1 .5 0 0 .43 .01032 .0101 .0092 .0131 .00217 .00425 .00460 |
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SbM2 0 0 0 .39 .01008 .0092 .0096 .0122 .00181 .00258 .0048 |
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TiM2 0 0 0 .61 .01008 .0092 .0096 .0122 .00181 .00258 .0048 |
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Cu1 0 .5 0 .0126 .0132 .0127 .0107 -.0008 .0032 .0027 |
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Cu2 0 .5 .5 .0208 .0257 .0233 .0156 .0095 .0041 .0096 |
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Cu3 .5 .5 0 .0134 .0136 .0150 .0108 -.0012 .0024 .0045 |
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Cu4 .41498 .60770 .31466 .01492 .0233 .0103 .0141 .00451 .00782 .00565 |
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Na .5 0 .5 .0327 .0482 .0207 .0227 .0007 .0040 .0034 |
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O1 .1251 .1897 .1387 .0147 .0133 .0111 .0190 -.0007 .0057 .0032 |
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O2 .4046 .4122 .3070 .0156 .0252 .0093 .0104 .0031 .0031 .0018 |
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O3 .2950 .3691 .0270 .0153 .0171 .0170 .0127 .0010 .0011 .0086 |
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O4 .5186 .1875 .1432 .0153 .0139 .0128 .0172 .0062 .0021 .0027 |
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O5 .8864 .8279 .2975 .0229 .0303 .0145 .0278 .0031 .0148 .0069 |
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O6 .6063 .5847 .1952 .0159 .0121 .0226 .0116 -.0006 .0035 .0041 |
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O7 .8854 .6426 .4322 .0202 .0282 .0240 .0112 .0108 .0052 .0085 |
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O8 .0109 .5682 .1936 .0172 .0155 .0202 .0141 .0034 .0035 .0033 |
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O9 .3670 .7935 .3067 .0134 .0193 .0113 .0108 .0047 .0031 .0055 |
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O10 .4887 .9014 .1343 .0144 .0112 .0172 .0170 -.0013 .0023 .0109 |
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O11 .2288 .6453 .0263 .0149 .0181 .0107 .0159 .0001 .0073 .0026 |
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O12 .1026 .9033 .1408 .0140 .0140 .0165 .0159 .0075 .0056 .0093 |
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O13 .7789 .0201 .0668 .0146 .0092 .0175 .0160 .0015 .0017 .0051 |
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OW1 -.0908 .3502 .3133 .0248 .0250 .0291 .0187 .0040 .0059 .0055 |
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OW2 .3400 .6427 .4888 .0201 .0283 .0191 .0152 .0088 .0064 .0075 |
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OW3 .2501 .1224 .4147 .0484 .070 .044 .0237 .028 .0044 .0033 |
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OW4 .7341 .0903 .4016 .0375 .046 .0227 .040 .0126 .0097 .0035 |
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H1 .006 .310 .268 .05 |
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H2 -.221 .292 .273 .05 |
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H3 .308 .738 .527 .05 |
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H4 .450 .637 .562 .05 |
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H5 .183 .193 .466 .05 |
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H6 .178 .091 .318 .05 |
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H7 .683 .033 .306 .05 |
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H8 .851 .054 .444 .05 |
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H9 .990 .859 .262 .05 |
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