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Text File  |  1996-04-30  |  7KB  |  119 lines
  1.  YTTRIUM H OX 25 DEG DISORDERED - DRAWING OF DISORDERED D5O2+ ION Brunton/CKJ
  2.    8.6962   8.6962  12.8240      0.0      0.0      0.0
  3.              .0  1  0  0             .0  0  1  0             .0  0  0  1
  4.              .5 -1  0  0             .5  0 -1  0             .0  0  0  1
  5.              .0  0 -1  0             .5  1  0  0             .5  0  0  1
  6.              .5  0  1  0             .0 -1  0  0             .5  0  0  1
  7.              .0 -1  0  0             .0  0 -1  0             .0  0  0 -1
  8.              .5  1  0  0             .5  0  1  0             .0  0  0 -1
  9.              .0  0  1  0             .5 -1  0  0             .5  0  0 -1
  10. 1            .5  0 -1  0             .0  1  0  0             .5  0  0 -1
  11.   Y       0.764000 0.500000 0.750000 0.250000 0.288655 0.0
  12.  0.003038 0.002860 0.001647 0.000033 0.0      0.0                0  0  0
  13.   C1      0.664800 1.000000 0.523941-0.034690 0.300840 0.0
  14.  0.004144 0.003890 0.001966-0.000824-0.000741 0.000481           0  0  0
  15.   C2      0.664800 1.000000 0.476395 0.043705 0.197985 0.0
  16.  0.003865 0.003750 0.001898-0.000589-0.000584 0.000403           0  0  0
  17.   O1      0.580300 1.000000 0.625744 0.029187 0.353103 0.0
  18.  0.006342 0.005512 0.002584-0.002360-0.001698 0.001141           0  0  0
  19.   O2      0.580300 1.000000 0.456673-0.158414 0.322986 0.0
  20.  0.005115 0.004701 0.002637-0.001409-0.001207 0.001188           0  0  0
  21.   O3      0.580300 1.000000 0.368359-0.019348 0.148614 0.0
  22.  0.005998 0.005633 0.002261-0.002264-0.001604 0.000997           0  0  0
  23.   O4      0.580300 1.000000 0.547804 0.161224 0.172188 0.0
  24.  0.005386 0.004416 0.002447-0.001226-0.001066 0.000984           0  0  0
  25.   O6      0.580300 0.500000 0.750000 0.250000 0.479835 0.0
  26.  0.007573 0.007264 0.001823 0.000373 0.0      0.0                0  0  0
  27.   O5      0.580300 0.924348 0.380189 0.302279 0.529007 0.0
  28.  0.007485 0.011540 0.002648 0.001072 0.000197 0.001944           0  0  0
  29.   H1     -0.374000 0.462174 0.250000 0.250000 0.525067 0.0
  30.  0.020121 0.017244 0.002941 0.005730 0.0      0.0                0  0  0
  31.   H2     -0.374000 0.924348 0.447960 0.243446 0.575561 0.0
  32.  0.009856 0.012599 0.004365 0.000048-0.000198 0.002329           0  0  0
  33.   H3     -0.374000 0.924348 0.432534 0.324883 0.461993 0.0
  34.  0.010834 0.011875 0.003733 0.000942 0.000677 0.002067           0  0  0
  35.   H4     -0.374000 1.000000 0.748062 0.161928 0.521600 0.0
  36.  0.024424 0.011866 0.004535-0.001252 0.001118 0.002265           0  0  0
  37.   O5*     0.580300 0.075652 0.387728 0.223296 0.503774 0.0
  38.  0.008028 0.010996 0.002648-0.001749-0.000562 0.001871           0  0  0
  39.   H1*    -0.374000 0.037826 0.250000 0.250000 0.507714 0.0
  40.  0.022147 0.015218 0.002941-0.004785-0.000000 0.000000           0  0  0
  41.   H2*    -0.374000 0.075652 0.443145 0.293889 0.457220 0.0
  42.  0.009972 0.012483 0.004365-0.000554-0.000246 0.002324           0  0  0
  43.   H3*    -0.374000 0.075652 0.443405 0.211005 0.570787 0.0
  44.  0.011221 0.011487 0.003733-0.001068-0.001056 0.001902           0  0  0
  45.  ORGIN                           .25      .25      .50
  46. 1
  47.       101        1       17        1       17      3.6
  48.       102        1       17        1       17      1.6
  49.       201
  50.       301      5.0      8.5       15      .50
  51.       410
  52.       501  1055501   155501   165501   155501   156501                 1
  53.       502        3      -45
  54.       403       18       18        1       17      3.6      3.6      3.9
  55.       406        1       17        1       17      1.6
  56.       604
  57.       503        2      2.7
  58.      1101
  59.   2  1001
  60.   2        1 12  1 13  3   0.9   1.6   .05
  61.   2       14 14 14 17  2   0.8   1.6   .05
  62.   2        1  1  1 13  1   2.3   2.5   .01
  63.   2        5  9 10 12  1   1.2   1.8   .03
  64.   2        5  9 16 17  1   1.2   1.9   .03
  65.            7  7 13 13  1   2.2   2.4   .03
  66.   1   705        4        0        1        0
  67.                                    1        9
  68.   1   705        4        0        3        0
  69.                                   10       13
  70.   1   704
  71.                                   14       17
  72.   2   812
  73.   2        1 12  1 13  3   0.9   1.6   .05
  74.   2       14 14 14 17  2   0.8   1.6   .05
  75.   2        1  1  1 13  1   2.3   2.5   .01
  76.   2        5  9 10 12  1   1.2   1.8   .03
  77.   2        5  9 16 17  1   1.2   1.9   .03
  78.            7  7 13 13  1   2.2   2.4   .03
  79.       901  1255502                                 .08     -.15     -.20
  80.       901  1155502                                 .08     -.25      .00
  81.       901   955502                                 .08      .00     -.22
  82.       901  1055501                                 .08      .00     -.30
  83.       901   955501                                 .08      .00      .22
  84.       901  1155501                                 .08      .25      .00
  85.       901  1255501                                 .08      .15      .20
  86.       901   265605                                 .08      .17     -.05
  87.       901   465605                                 .08     -.17      .05
  88.       901   565605                                 .08      .17      .05
  89.       901   365605                                 .08      .00     -.17
  90.       901   665605                                 .08      .00      .20
  91.       901   765605                                 .08      .00      .20
  92.       901   655501                                 .08     -.17      .05
  93.       901   755501                                 .08      .17      .05
  94.       901   155501                                 .08     -.10      .15
  95.       901   164503                                 .08      .05     -.15
  96.       901   855501                                 .08      .22     -.05
  97.       901  1355501                                 .08      .00     -.30
  98.       901  1365502                                 .08     -.10      .30
  99.       901   655508                                 .08     -.10     -.15
  100.       901   755508                                 .08     -.15     -.15
  101.       901   456504                                 .08      .15     -.15
  102.       901   556504                                 .08      .15      .15
  103.       901   655502                                 .08      .17     -.10
  104.       901   445606                                 .08      .17     -.10
  105.       901   755502                                 .08     -.15     -.10
  106.       901   545606                                 .08     -.15     -.05
  107.       901   454503                                 .08     -.15      .15
  108.       901   554503                                 .08     -.15     -.15
  109.       901   655507                                 .08      .10      .15
  110.       901   755507                                 .08      .15     -.15
  111.   3   902  1055501                        1.5      .10
  112. HYDROGEN YTTRIUM OXALATE TRIHYDRATE
  113.      1102
  114.       202      4.5
  115.       503        2     -2.7
  116.      1103
  117.       202
  118.        -1
  119.