Institute of Experimental Mineralogy
                 Russian Academy of Sciences
     -------------------------------------------------
           142432, Chernogolovka, Moscow district
             A.V. Chichagov  +7(496)52-22320

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          ***      W W W - X R A Y P O L       ***
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THAUMASITE

5, syn, at 22'K

Ca(3)Si(OH)(6)CO(3)SO(4).12H(2)O


Hexagonal  P 6(3)  Z = 2

P6(3)

3 .8 .12

Ref.Str.:

         Gatta G.D., McIntyre G.J., Swanson J.G., Jacobsen S.D. (2012)

         * Amer. Mineral., 97, 1060-1069

         R: A single-crystal neutron diffraction study. N.A.D.

                   Initial data from BDM-file 

   Lattice parameters (cub. angs.,degr.):

             a =  11.036    alpha =   90.0 
             b =  11.036    beta  =   90.0 
             c =  10.3845   gamma =  120.0 

    Unit cell volume (cub. angs.) =  1095.32

    Molar volume ( cub.cm/mol.) =   329.87

  Co-ordinates, thermal parameters, occupation for atomic positions:

NoP   x/a     y/b     z/c    B(j)   atom  / occupation

   1 0.1937  0.9869  0.2546   0.0    Ca    = 1.00
   2 0.0     0.0     0.0042   0.0    Si    = 1.00
   3 0.3333  0.6667  0.4617   0.0    C     = 1.00
   4 0.3333  0.6667  0.9855   0.0    S     = 1.00
   5 0.3915  0.2272  0.253    0.0    O     = 1.00
   6 0.2636  0.4022  0.2544   0.0    O     = 1.00
   7 0.0041  0.3397  0.0719   0.0    O     = 1.00
   8 0.0256  0.3483  0.4351   0.0    O     = 1.00
   9 0.2008  0.624   0.46     0.0    O     = 1.00
  10 0.1908  0.6227  0.0346   0.0    O     = 1.00
  11 0.132   0.1251  0.1083   0.0    O     = 1.00
  12 0.1313  0.1244  0.3991   0.0    O     = 1.00
  13 0.3333  0.6667  0.8443   0.0    O     = 1.00
  14 0.2153  0.1933  0.0611   0.0    H     = 1.00
  15 0.2114  0.1965  0.4445   0.0    H     = 1.00
  16 0.3651  0.2984  0.2534   0.0    H     = 1.00
  17 0.4903  0.2715  0.2742   0.0    H     = 1.00
  18 0.3018  0.4642  0.1801   0.0    H     = 1.00
  19 0.2992  0.4633  0.3305   0.0    H     = 1.00
  20 0.076   0.4371  0.0578   0.0    H     = 1.00
  21 0.9177  0.3361  0.0482   0.0    H     = 1.00
  22 0.0986  0.4477  0.4469   0.0    H     = 1.00
  23 0.9381  0.347   0.4575   0.0    H     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1937     0.9869     0.2546
     2       2     0.0        0.0        0.0042
     3       3     0.3333     0.6667     0.4617
     4       4     0.3333     0.6667     0.9855
     5       5     0.3915     0.2272     0.253 
     6       6     0.2636     0.4022     0.2544
     7       7     0.0041     0.3397     0.0719
     8       8     0.0256     0.3483     0.4351
     9       9     0.2008     0.624      0.46  
    10      10     0.1908     0.6227     0.0346
    11      11     0.132      0.1251     0.1083
    12      12     0.1313     0.1244     0.3991
    13      13     0.3333     0.6667     0.8443
    14      14     0.2153     0.1933     0.0611
    15      15     0.2114     0.1965     0.4445
    16      16     0.3651     0.2984     0.2534
    17      17     0.4903     0.2715     0.2742
    18      18     0.3018     0.4642     0.1801
    19      19     0.2992     0.4633     0.3305
    20      20     0.076      0.4371     0.0578
    21      21     0.9177     0.3361     0.0482
    22      22     0.0986     0.4477     0.4469
    23      23     0.9381     0.347      0.4575
    24       1     0.0131     0.2068     0.2546
    25       1     0.7932     0.8063     0.2546
    26       5     0.7728     0.1643     0.253 
    27       5     0.8357     0.6085     0.253 
    28       6     0.5978     0.8613     0.2544
    29       6     0.1387     0.7365     0.2544
    30       7     0.6603     0.6644     0.0719
    31       7     0.3356     0.9959     0.0719
    32       8     0.6517     0.6772     0.4351
    33       8     0.3228     0.9744     0.4351
    34       9     0.376      0.5768     0.46  
    35       9     0.4232     0.7992     0.46  
    36      10     0.3773     0.568      0.0346
    37      10     0.432      0.8092     0.0346
    38      11     0.8749     0.0068     0.1083
    39      11     0.9932     0.868      0.1083
    40      12     0.8756     0.0069     0.3991
    41      12     0.9931     0.8687     0.3991
    42      14     0.8067     0.022      0.0611
    43      14     0.978      0.7847     0.0611
    44      15     0.8035     0.0149     0.4445
    45      15     0.9851     0.7886     0.4445
    46      16     0.7016     0.0667     0.2534
    47      16     0.9333     0.6349     0.2534
    48      17     0.7285     0.2188     0.2742
    49      17     0.7812     0.5097     0.2742
    50      18     0.5358     0.8376     0.1801
    51      18     0.1624     0.6982     0.1801
    52      19     0.5367     0.8359     0.3305
    53      19     0.1641     0.7008     0.3305
    54      20     0.5629     0.6389     0.0578
    55      20     0.3611     0.924      0.0578
    56      21     0.6639     0.5816     0.0482
    57      21     0.4184     0.0823     0.0482
    58      22     0.5523     0.6509     0.4469
    59      22     0.3491     0.9014     0.4469
    60      23     0.653      0.5911     0.4575
    61      23     0.4089     0.0619     0.4575
    62       1     0.8063     0.0131     0.7546
    63       2     0.0        0.0        0.5042
    64       3     0.6667     0.3333     0.9617
    65       4     0.6667     0.3333     0.4855
    66       5     0.6085     0.7728     0.753 
    67       6     0.7364     0.5978     0.7544
    68       7     0.9958     0.6603     0.5719
    69       8     0.9744     0.6517     0.9351
    70       9     0.7992     0.376      0.96  
    71      10     0.8092     0.3773     0.5346
    72      11     0.868      0.8749     0.6083
    73      12     0.8687     0.8756     0.8991
    74      13     0.6667     0.3333     0.3443
    75      14     0.7847     0.8067     0.5611
    76      15     0.7886     0.8035     0.9445
    77      16     0.6349     0.7016     0.7534
    78      17     0.5097     0.7285     0.7742
    79      18     0.6982     0.5358     0.6801
    80      19     0.7008     0.5367     0.8305
    81      20     0.924      0.5629     0.5578
    82      21     0.0823     0.6639     0.5482
    83      22     0.9014     0.5523     0.9469
    84      23     0.0619     0.653      0.9575
    85       1     0.9869     0.7932     0.7546
    86       1     0.2068     0.1937     0.7546
    87       5     0.2272     0.8357     0.753 
    88       5     0.1643     0.3915     0.753 
    89       6     0.4022     0.1387     0.7544
    90       6     0.8613     0.2635     0.7544
    91       7     0.3397     0.3356     0.5719
    92       7     0.6644     0.0041     0.5719
    93       8     0.3483     0.3228     0.9351
    94       8     0.6772     0.0256     0.9351
    95       9     0.624      0.4232     0.96  
    96       9     0.5768     0.2008     0.96  
    97      10     0.6227     0.432      0.5346
    98      10     0.568      0.1908     0.5346
    99      11     0.1251     0.9931     0.6083
   100      11     0.0068     0.132      0.6083
   101      12     0.1244     0.9931     0.8991
   102      12     0.0069     0.1313     0.8991
   103      14     0.1933     0.978      0.5611
   104      14     0.022      0.2153     0.5611
   105      15     0.1965     0.9851     0.9445
   106      15     0.0149     0.2114     0.9445
   107      16     0.2984     0.9333     0.7534
   108      16     0.0667     0.3651     0.7534
   109      17     0.2715     0.7812     0.7742
   110      17     0.2188     0.4903     0.7742
   111      18     0.4642     0.1624     0.6801
   112      18     0.8376     0.3018     0.6801
   113      19     0.4633     0.1641     0.8305
   114      19     0.8359     0.2992     0.8305
   115      20     0.4371     0.3611     0.5578
   116      20     0.6389     0.076      0.5578
   117      21     0.3361     0.4184     0.5482
   118      21     0.5816     0.9177     0.5482
   119      22     0.4477     0.3491     0.9469
   120      22     0.6509     0.0986     0.9469
   121      23     0.347      0.4089     0.9575
   122      23     0.5911     0.9381     0.9575


X-ray density (g/cm cub.)   =      1.89

MU (1/cm) =      87.009    Mass attenuation coefficient (cm**2/g) =     46.105

 Selected interatomic distances (cation-anion,anion-anion):

 NoP    Atom              Rad.sph.      C.N.    Distance     NoP N.
                           (angs.)               (angs.)

    1    Ca                  2.88         8
                                                 2.4508       5
                                                 2.4773      11
                                                 2.4643      12
                                                 2.5162       6
                                                 2.4303       7
                                                 2.3997       8
                                                 2.4545      11
                                                 2.4427      12
    2    Si                  2.1          6
                                                 1.7848      11
                                                 1.7848      11
                                                 1.7849      11
                                                 1.7856      12
                                                 1.7856      12
                                                 1.7857      12
    3    C                   1.872        3
                                                 1.2929       9
                                                 1.2931       9
                                                 1.293        9
    4    S                   1.98         4
                                                 1.4855      10
                                                 1.4663      13
                                                 1.4857      10
                                                 1.4855      10
    5    O                   3.264        6
                                                 2.9076       6
                                                 2.9163      11
                                                 2.9278      12
                                                 2.9769       7
                                                 3.1328       8
                                                 2.817       13
    6    O                   3.264        7
                                                 2.9076       5
                                                 3.2075       7
                                                 3.0355       8
                                                 3.0531      11
                                                 3.0515      12
                                                 2.7237       9
                                                 2.7994      10
    7    O                   3.264        6
                                                 3.2075       6
                                                 2.7776      10
                                                 2.9769       5
                                                 3.23        11
                                                 2.7447       9
                                                 2.9291      12
    8    O                   3.264        6
                                                 3.0355       6
                                                 2.6795       9
                                                 3.2394      12
                                                 3.1328       5
                                                 2.7623      10
                                                 2.9132      11
    9    O                   3.264        5
                                                 2.6795       8
                                                 2.7237       6
                                                 2.2393       9
                                                 2.2393       9
                                                 2.7447       7
   10    O                   3.264        6
                                                 2.7776       7
                                                 2.419       13
                                                 2.7994       6
                                                 2.4169      10
                                                 2.4169      10
                                                 2.7623       8
   11    O                   3.264        9
                                                 2.9163       5
                                                 3.0531       6
                                                 3.0191      12
                                                 3.23         7
                                                 2.4595      11
                                                 2.4595      11
                                                 2.9133       8
                                                 2.5943      12
                                                 2.5938      12
   12    O                   3.264        9
                                                 2.9278       5
                                                 3.0515       6
                                                 3.2394       8
                                                 3.0191      11
                                                 2.4473      12
                                                 2.4473      12
                                                 2.9292       7
                                                 2.5936      11
                                                 2.5944      11
   13    O                   3.264        6
                                                 2.419       10
                                                 2.4191      10
                                                 2.419       10
                                                 2.817        5
                                                 2.817        5
                                                 2.817        5
   14    H                   1.632        1
                                                 0.9802      11
   15    H                   1.632        1
                                                 0.966       12
   16    H                   1.632        1
                                                 0.9653       5
   17    H                   1.632        1
                                                 0.9712       5
   18    H                   1.632        1
                                                 0.9758       6
   19    H                   1.632        1
                                                 0.9842       6
   20    H                   1.632        1
                                                 0.9762       7
   21    H                   1.632        1
                                                 0.9665       7
   22    H                   1.632        1
                                                 0.9916       8
   23    H                   1.632        1
                                                 0.9855       8

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.54056(angs.):

  No   H   K   L   Theta 2*Theta    S       LPG   MF        F          I int.
                    ( degree )                                         *100

    1   1   0   0  4.623   9.245   0.052  304.92    6       84.4     1086.2
    2   1   0   1  6.288  12.577   0.071  163.73   12       21.6       76.3
    3   1   1   0  8.024  16.049   0.091   99.69    6       82.0      335.3
    4   0   0   2  8.531  17.063   0.096   87.94    2       44.1       28.5
    5   1   1   1  9.095  18.191   0.103   77.11   12       33.0       83.9
    6   2   0   0  9.276  18.552   0.105   74.05    6       30.1       33.5
    7   1   0   2  9.72   19.44    0.11    67.25   12       55.7      208.9
    8   2   0   1 10.221  20.441   0.115   60.61   12       28.0       47.5
    9   1   1   2 11.754  23.507   0.132   45.31   12       97.1      427.6
   10   1   2   0 12.312  24.624   0.138   41.11    6       29.8       18.2
   11   2   1   0 12.312  24.624   0.138   41.11    6        8.0        1.3
   12   2   0   2 12.654  25.308   0.142   38.81   12       66.3      170.7
   13   1   2   1 13.048  26.096   0.147   36.38   12       71.0      183.6
   14   2   1   1 13.048  26.096   0.147   36.38   12       47.3       81.4
   15   1   0   3 13.69   27.381   0.154   32.86   12       36.4       43.6
   16   3   0   0 13.992  27.984   0.157   31.38    6       85.2      114.0
   17   3   0   1 14.65   29.299   0.164   28.45   12       21.3       12.9
   18   1   2   2 15.056  30.112   0.169   26.83   12        6.4        1.1
   19   2   1   2 15.056  30.112   0.169   26.83   12       16.3        7.1
   20   1   1   3 15.23   30.459   0.171   26.18   12       40.9       43.7
   21   2   0   3 15.949  31.897   0.178   23.7    12       15.5        5.7
   22   2   2   0 16.212  32.424   0.181   22.88    6       43.3       21.5
   23   3   0   2 16.479  32.959   0.184   22.08   12      118.2      308.5
   24   2   2   1 16.791  33.581   0.188   21.2    12       15.6        5.2
   25   1   3   0 16.893  33.786   0.189   20.93    6       26.0        7.1
   26   3   1   0 16.893  33.786   0.189   20.93    6       47.6       23.7
   27   0   0   4 17.26   34.519   0.193   19.97    2      175.5      102.5
   28   1   3   1 17.452  34.904   0.195   19.49   12       43.6       37.1
   29   3   1   1 17.452  34.904   0.195   19.49   12       61.5       73.7
   30   1   0   4 17.906  35.812   0.2     18.43   12       12.7        3.0
   31   1   2   3 17.951  35.902   0.2     18.33   12       82.1      123.5
   32   2   1   3 17.951  35.902   0.2     18.33   12      109.4      219.5
   33   2   2   2 18.431  36.861   0.205   17.3    12       22.6        8.8
   34   4   0   0 18.807  37.614   0.209   16.54    6       20.1        3.3
   35   1   3   2 19.042  38.085   0.212   16.09   12       53.5       46.0
   36   3   1   2 19.042  38.085   0.212   16.09   12       36.7       21.7
   37   1   1   4 19.141  38.283   0.213   15.91   12       15.2        3.7
   38   3   0   3 19.184  38.368   0.213   15.83   12        7.7        0.9
   39   4   0   1 19.317  38.635   0.215   15.59   12       10.3        1.7
   40   2   0   4 19.734  39.469   0.219   14.87   12       47.8       34.0
   41   2   3   0 20.567  41.134   0.228   13.56    6       81.3       44.8
   42   3   2   0 20.567  41.134   0.228   13.56    6       46.3       14.6
   43   4   0   2 20.786  41.572   0.23    13.25   12       53.2       37.6
   44   2   2   3 20.917  41.835   0.232   13.06   12      153.0      305.7
   45   2   3   1 21.042  42.084   0.233   12.89   12       30.4       11.9
   46   3   2   1 21.042  42.084   0.233   12.89   12       89.1      102.4
   47   1   2   4 21.431  42.862   0.237   12.37   12       10.2        1.3
   48   2   1   4 21.431  42.862   0.237   12.37   12       13.6        2.3
   49   1   3   3 21.469  42.939   0.238   12.32   12       74.1       67.7
   50   3   1   3 21.469  42.939   0.238   12.32   12       93.4      107.5
   51   1   4   0 21.674  43.349   0.24    12.06    6       63.2       24.1
   52   4   1   0 21.674  43.349   0.24    12.06    6       19.6        2.3
   53   1   4   1 22.13   44.26    0.245   11.51   12       18.0        3.7
   54   4   1   1 22.13   44.26    0.245   11.51   12       19.3        4.3
   55   1   0   5 22.305  44.61    0.246   11.31   12       47.6       25.6
   56   2   3   2 22.417  44.834   0.248   11.18   12       14.4        2.3
   57   3   2   2 22.417  44.834   0.248   11.18   12       73.6       60.6
   58   3   0   4 22.504  45.007   0.248   11.08   12        7.6        0.6
   59   4   0   3 23.062  46.123   0.254   10.49   12       43.7       20.1
   60   1   1   5 23.346  46.692   0.257   10.2    12       56.6       32.6
   61   1   4   2 23.454  46.908   0.258   10.09   12       71.2       51.2
   62   4   1   2 23.454  46.908   0.258   10.09   12       27.2        7.5
   63   5   0   0 23.764  47.528   0.262    9.8     6      137.7       92.8
   64   2   0   5 23.853  47.706   0.262    9.71   12       24.8        6.0
   65   2   2   4 24.042  48.084   0.264    9.54   12       29.5        8.3
   66   5   0   1 24.189  48.377   0.266    9.41   12       23.9        5.4
   67   1   3   4 24.538  49.076   0.27     9.11   12       45.3       18.7
   68   3   1   4 24.538  49.076   0.27     9.11   12       18.3        3.1
   69   2   3   3 24.573  49.146   0.27     9.08   12       15.7        2.2
   70   3   2   3 24.573  49.146   0.27     9.08   12       18.9        3.2
   71   3   3   0 24.758  49.515   0.272    8.93    6       29.5        3.9
   72   3   3   1 25.17   50.339   0.276    8.6    12       90.9       71.1
   73   2   4   0 25.244  50.487   0.277    8.54    6       43.0        7.9
   74   4   2   0 25.244  50.487   0.277    8.54    6        9.8        0.4
   75   1   2   5 25.329  50.657   0.278    8.47   12       54.8       25.4
   76   2   1   5 25.329  50.657   0.278    8.47   12       59.7       30.2
   77   5   0   2 25.43   50.861   0.279    8.4    12       44.3       16.5
   78   1   4   3 25.543  51.086   0.28     8.31   12       27.1        6.1
   79   4   1   3 25.543  51.086   0.28     8.31   12       10.0        0.8
   80   2   4   1 25.65   51.3     0.281    8.23   12       33.8        9.4
   81   4   2   1 25.65   51.3     0.281    8.23   12       57.6       27.3
   82   4   0   4 25.985  51.97    0.284    7.99   12       42.9       14.7
   83   3   0   5 26.278  52.557   0.287    7.79   12       34.9        9.5
   84   3   3   2 26.377  52.755   0.288    7.73   12       76.4       45.1
   85   0   0   6 26.427  52.854   0.289    7.69    2      162.5       33.9
   86   1   5   0 26.662  53.325   0.291    7.54    6       54.3       11.1
   87   5   1   0 26.662  53.325   0.291    7.54    6       11.5        0.5
   88   2   4   2 26.842  53.684   0.293    7.43   12       21.6        3.5
   89   4   2   2 26.842  53.684   0.293    7.43   12       11.1        0.9
   90   1   0   6 26.891  53.782   0.294    7.39   12       63.0       29.3
   91   1   5   1 27.053  54.107   0.295    7.29   12       21.7        3.5
   92   5   1   1 27.053  54.107   0.295    7.29   12       49.7       18.0
   93   2   3   4 27.376  54.753   0.298    7.1    12       10.1        0.7
   94   3   2   4 27.376  54.753   0.298    7.1    12        2.3        0.0
   95   5   0   3 27.409  54.817   0.299    7.08   12       13.0        1.2
   96   2   2   5 27.66   55.319   0.301    6.94   12        5.6        0.2
   97   1   1   6 27.803  55.606   0.303    6.85   12       68.9       32.6
   98   1   3   5 28.11   56.219   0.306    6.69   12       59.4       23.6
   99   3   1   5 28.11   56.219   0.306    6.69   12       60.2       24.3
  100   1   5   2 28.204  56.409   0.307    6.64   12       49.7       16.4
  101   5   1   2 28.204  56.409   0.307    6.64   12       40.6       10.9
  102   2   0   6 28.252  56.503   0.307    6.61   12       28.3        5.3
  103   1   4   4 28.278  56.556   0.308    6.6    12       91.8       55.6
  104   4   1   4 28.278  56.556   0.308    6.6    12       64.7       27.6
  105   3   3   3 28.309  56.619   0.308    6.58   12        6.0        0.2
  106   2   4   3 28.753  57.506   0.312    6.35   12       21.0        2.8
  107   4   2   3 28.753  57.506   0.312    6.35   12       15.8        1.6
  108   6   0   0 28.919  57.837   0.314    6.27    6      124.3       48.4
  109   6   0   1 29.29   58.579   0.318    6.09   12        2.9        0.1
  110   3   4   0 29.356  58.712   0.318    6.06    6       51.5        8.0
  111   4   3   0 29.356  58.712   0.318    6.06    6       41.9        5.3
  112   4   0   5 29.433  58.866   0.319    6.03   12       11.7        0.8
  113   1   2   6 29.571  59.142   0.32     5.96   12       11.1        0.7
  114   2   1   6 29.571  59.142   0.32     5.96   12       24.9        3.7
  115   3   4   1 29.724  59.447   0.322    5.89   12       23.0        3.1
  116   4   3   1 29.724  59.447   0.322    5.89   12       61.8       22.5
  117   5   0   4 30.028  60.056   0.325    5.76   12      117.7       79.8
  118   1   5   3 30.058  60.116   0.325    5.75   12       26.6        4.1
  119   5   1   3 30.058  60.116   0.325    5.75   12       21.3        2.6
  120   2   5   0 30.219  60.439   0.327    5.68    6        4.5        0.1
  121   5   2   0 30.219  60.439   0.327    5.68    6       12.6        0.5
  122   6   0   2 30.385  60.771   0.328    5.61   12       35.8        7.2
  123   3   0   6 30.43   60.861   0.329    5.59   12       30.1        5.1
  124   2   5   1 30.581  61.161   0.33     5.53   12       20.5        2.3
  125   5   2   1 30.581  61.161   0.33     5.53   12       14.9        1.2
  126   2   3   5 30.72   61.441   0.332    5.48   12       31.0        5.3
  127   3   2   5 30.72   61.441   0.332    5.48   12       32.8        5.9
  128   3   4   2 30.81   61.62    0.332    5.44   12       12.6        0.9
  129   4   3   2 30.81   61.62    0.332    5.44   12       35.0        6.7
  130   3   3   4 30.88   61.759   0.333    5.41   12        8.6        0.4
  131   2   4   4 31.3    62.601   0.337    5.25   12       59.6       18.7
  132   4   2   4 31.3    62.601   0.337    5.25   12       17.1        1.5
  133   1   4   5 31.561  63.122   0.34     5.16   12       17.5        1.6
  134   4   1   5 31.561  63.122   0.34     5.16   12       57.1       16.8
  135   2   5   2 31.65   63.299   0.341    5.13   12       24.4        3.0
  136   5   2   2 31.65   63.299   0.341    5.13   12       57.3       16.8
  137   2   2   6 31.694  63.387   0.341    5.11   12       79.2       32.1
  138   1   0   7 31.698  63.397   0.341    5.11   12       32.6        5.4
  139   1   6   0 31.904  63.808   0.343    5.04    6       41.8        4.4
  140   6   1   0 31.904  63.808   0.343    5.04    6       15.5        0.6
  141   1   3   6 32.108  64.217   0.345    4.97   12       23.9        2.8
  142   3   1   6 32.108  64.217   0.345    4.97   12       40.3        8.1
  143   6   0   3 32.162  64.324   0.346    4.95   12       15.4        1.2
  144   1   6   1 32.254  64.508   0.346    4.92   12       19.4        1.9
  145   6   1   1 32.254  64.508   0.346    4.92   12       15.8        1.2
  146   1   1   7 32.525  65.05    0.349    4.83   12        3.7        0.1
  147   1   5   4 32.544  65.089   0.349    4.83   12       40.7        8.0
  148   5   1   4 32.544  65.089   0.349    4.83   12       35.0        5.9
  149   3   4   3 32.573  65.147   0.349    4.82   12        7.2        0.3
  150   4   3   3 32.573  65.147   0.349    4.82   12       46.6       10.5
  151   2   0   7 32.934  65.868   0.353    4.7    12       17.8        1.5
  152   5   0   5 33.207  66.414   0.355    4.62   12       11.0        0.6
  153   1   6   2 33.293  66.586   0.356    4.6    12       47.8       10.5
  154   6   1   2 33.293  66.586   0.356    4.6    12       35.1        5.7
  155   4   0   6 33.336  66.672   0.357    4.58   12       10.6        0.5
  156   2   5   3 33.388  66.777   0.357    4.57   12       55.5       14.1
  157   5   2   3 33.388  66.777   0.357    4.57   12       40.0        7.3
  158   4   4   0 33.944  67.887   0.362    4.41    6       13.9        0.4
  159   3   3   5 34.014  68.029   0.363    4.39   12       66.4       19.4
  160   1   2   7 34.147  68.293   0.364    4.36   12       20.3        1.8
  161   2   1   7 34.147  68.293   0.364    4.36   12       50.8       11.2
  162   4   4   1 34.283  68.566   0.366    4.32   12       32.9        4.7
  163   3   5   0 34.344  68.688   0.366    4.31    6        0.2        0.0
  164   5   3   0 34.344  68.688   0.366    4.31    6       41.5        3.7
  165   7   0   0 34.344  68.688   0.366    4.31    6       18.6        0.7
  166   2   4   5 34.415  68.829   0.367    4.29   12       15.4        1.0
  167   4   2   5 34.415  68.829   0.367    4.29   12       31.8        4.3
  168   2   3   6 34.541  69.083   0.368    4.26   12       36.0        5.5
  169   3   2   6 34.541  69.083   0.368    4.26   12       53.4       12.1
  170   6   0   4 34.565  69.129   0.368    4.25   12       25.9        2.8
  171   3   5   1 34.682  69.364   0.369    4.22   12       26.7        3.0
  172   5   3   1 34.682  69.364   0.369    4.22   12       28.8        3.5
  173   7   0   1 34.682  69.364   0.369    4.22   12       15.1        1.0
  174   3   0   7 34.943  69.887   0.372    4.16   12        6.8        0.2
  175   3   4   4 34.962  69.924   0.372    4.15   12        9.3        0.4
  176   4   3   4 34.962  69.924   0.372    4.15   12        3.6        0.1
  177   1   6   3 34.99   69.98    0.372    4.15   12        5.5        0.1
  178   6   1   3 34.99   69.98    0.372    4.15   12       34.7        5.0
  179   4   4   2 35.292  70.585   0.375    4.08   12       52.4       11.2
  180   1   4   6 35.334  70.668   0.375    4.07   12       14.3        0.8
  181   4   1   6 35.334  70.668   0.375    4.07   12       38.3        6.0
  182   2   6   0 35.533  71.067   0.377    4.02    6       10.6        0.2
  183   6   2   0 35.533  71.067   0.377    4.02    6       19.5        0.8
  184   1   5   5 35.603  71.205   0.378    4.01   12       17.5        1.2
  185   5   1   5 35.603  71.205   0.378    4.01   12       27.9        3.1
  186   3   5   2 35.686  71.372   0.379    3.99   12       24.1        2.3
  187   5   3   2 35.686  71.372   0.379    3.99   12       11.1        0.5
  188   7   0   2 35.686  71.372   0.379    3.99   12       13.7        0.8
  189   2   5   4 35.751  71.501   0.379    3.97   12        8.5        0.3
  190   5   2   4 35.751  71.501   0.379    3.97   12       21.9        1.9
  191   2   6   1 35.866  71.732   0.38     3.95   12       71.6       20.3
  192   6   2   1 35.866  71.732   0.38     3.95   12       51.0       10.3
  193   2   2   7 36.124  72.248   0.383    3.89   12       31.6        3.9
  194   0   0   8 36.399  72.798   0.385    3.84    2       89.7        5.1
  195   1   3   7 36.514  73.027   0.386    3.81   12       36.5        5.1
  196   3   1   7 36.514  73.027   0.386    3.81   12       18.0        1.2
  197   1   0   8 36.788  73.576   0.389    3.76   12       63.9       15.4
  198   2   6   2 36.856  73.713   0.389    3.75   12       52.0       10.1
  199   6   2   2 36.856  73.713   0.389    3.75   12       22.7        1.9
  200   5   0   6 36.897  73.795   0.39     3.74   12       62.6       14.7
  201   4   4   3 36.948  73.895   0.39     3.73   12       71.2       18.9
  202   1   6   4 37.307  74.614   0.393    3.66   12       16.7        1.0
  203   6   1   4 37.307  74.614   0.393    3.66   12       28.9        3.1
  204   3   5   3 37.334  74.668   0.394    3.66   12       37.9        5.2
  205   5   3   3 37.334  74.668   0.394    3.66   12       29.1        3.1
  206   7   0   3 37.334  74.668   0.394    3.66   12       11.1        0.4
  207   1   7   0 37.479  74.959   0.395    3.63    6       43.9        3.5
  208   7   1   0 37.479  74.959   0.395    3.63    6       40.3        2.9
  209   6   0   5 37.547  75.095   0.396    3.62   12       13.3        0.6
  210   1   1   8 37.561  75.122   0.396    3.62   12       37.1        5.0
  211   3   3   6 37.67   75.339   0.397    3.6    12       40.8        6.0
  212   4   0   7 37.674  75.348   0.397    3.6    12       44.5        7.1
  213   1   7   1 37.805  75.611   0.398    3.58   12       44.5        7.1
  214   7   1   1 37.805  75.611   0.398    3.58   12       61.6       13.6
  215   3   4   5 37.932  75.864   0.399    3.56   12       17.9        1.1
  216   4   3   5 37.932  75.864   0.399    3.56   12       28.1        2.8
  217   2   0   8 37.945  75.891   0.399    3.55   12       14.3        0.7
  218   2   4   6 38.054  76.107   0.4      3.54   12        8.8        0.3
  219   4   2   6 38.054  76.107   0.4      3.54   12       14.0        0.7
  220   2   6   3 38.486  76.972   0.404    3.47   12       33.6        3.9
  221   6   2   3 38.486  76.972   0.404    3.47   12       34.5        4.1
  222   2   5   5 38.697  77.394   0.406    3.43   12       30.1        3.1
  223   5   2   5 38.697  77.394   0.406    3.43   12       16.1        0.9
  224   1   7   2 38.778  77.555   0.407    3.42   12       31.3        3.4
  225   7   1   2 38.778  77.555   0.407    3.42   12       76.3       19.9
  226   2   3   7 38.823  77.645   0.407    3.42   12       72.1       17.8
  227   3   2   7 38.823  77.645   0.407    3.42   12       40.3        5.6
  228   4   5   0 39.011  78.021   0.409    3.39    6       26.9        1.2
  229   5   4   0 39.011  78.021   0.409    3.39    6        3.7        0.0
  230   1   2   8 39.091  78.182   0.409    3.38   12       10.3        0.4
  231   2   1   8 39.091  78.182   0.409    3.38   12       12.9        0.6
  232   1   5   6 39.198  78.397   0.41     3.36   12       52.6        9.3
  233   5   1   6 39.198  78.397   0.41     3.36   12       18.7        1.2
  234   4   4   4 39.221  78.442   0.41     3.36   12       33.4        3.7
  235   4   5   1 39.333  78.665   0.411    3.34   12       26.1        2.3
  236   5   4   1 39.333  78.665   0.411    3.34   12       14.3        0.7
  237   1   4   7 39.582  79.165   0.414    3.31   12       29.2        2.8
  238   4   1   7 39.582  79.165   0.414    3.31   12       25.4        2.1
  239   3   5   4 39.6    79.2     0.414    3.31   12        2.3        0.0
  240   5   3   4 39.6    79.2     0.414    3.31   12        9.8        0.3
  241   7   0   4 39.6    79.2     0.414    3.31   12       25.9        2.2
  242   3   6   0 39.769  79.539   0.415    3.28    6       50.0        4.1
  243   6   3   0 39.769  79.539   0.415    3.28    6      136.9       30.8
  244   3   0   8 39.85   79.699   0.416    3.27   12       40.6        5.4
  245   3   6   1 40.09   80.179   0.418    3.24   12       52.6        9.0
  246   6   3   1 40.09   80.179   0.418    3.24   12       24.0        1.9
  247   8   0   0 40.147  80.295   0.419    3.24    6       24.4        1.0
  248   1   6   5 40.214  80.428   0.419    3.23   12       12.3        0.5
  249   6   1   5 40.214  80.428   0.419    3.23   12       21.0        1.4
  250   4   5   2 40.294  80.588   0.42     3.22   12        7.9        0.2
  251   5   4   2 40.294  80.588   0.42     3.22   12       42.9        5.9
  252   1   7   3 40.383  80.765   0.421    3.21   12        7.3        0.2
  253   7   1   3 40.383  80.765   0.421    3.21   12       24.6        1.9
  254   8   0   1 40.467  80.934   0.421    3.2    12       42.3        5.7
  255   2   6   4 40.733  81.466   0.424    3.17   12       34.9        3.9
  256   6   2   4 40.733  81.466   0.424    3.17   12       27.5        2.4
  257   2   2   8 40.981  81.961   0.426    3.14   12       32.7        3.4
  258   3   6   2 41.047  82.094   0.426    3.13   12       57.0       10.2
  259   6   3   2 41.047  82.094   0.426    3.13   12       39.1        4.8
  260   6   0   6 41.087  82.173   0.427    3.13   12       23.6        1.7
  261   5   0   7 41.091  82.182   0.427    3.13   12       18.1        1.0
  262   2   7   0 41.277  82.553   0.428    3.11    6       24.3        0.9
  263   7   2   0 41.277  82.553   0.428    3.11    6        9.7        0.1
  264   1   3   8 41.356  82.712   0.429    3.1    12       16.9        0.9
  265   3   1   8 41.356  82.712   0.429    3.1    12       12.8        0.5
  266   8   0   2 41.422  82.845   0.429    3.09   12       10.0        0.3
  267   3   4   6 41.462  82.924   0.43     3.09   12       32.1        3.2
  268   4   3   6 41.462  82.924   0.43     3.09   12       36.9        4.2
  269   2   7   1 41.594  83.189   0.431    3.08   12       41.8        5.4
  270   7   2   1 41.594  83.189   0.431    3.08   12       34.8        3.7
  271   3   3   7 41.841  83.682   0.433    3.05   12       53.9        8.9
  272   4   5   3 41.885  83.77    0.433    3.05   12        7.4        0.2
  273   5   4   3 41.885  83.77    0.433    3.05   12       42.4        5.5
  274   4   4   5 42.092  84.184   0.435    3.03   12       24.0        1.7
  275   2   5   6 42.211  84.422   0.436    3.02   12       51.2        7.9
  276   5   2   6 42.211  84.422   0.436    3.02   12       68.7       14.2
  277   2   4   7 42.215  84.431   0.436    3.02   12       24.2        1.8
  278   4   2   7 42.215  84.431   0.436    3.02   12       68.5       14.2
  279   1   0   9 42.255  84.51    0.436    3.02   12       14.4        0.6
  280   3   5   5 42.466  84.932   0.438    3.0    12       19.6        1.1
  281   5   3   5 42.466  84.932   0.438    3.0    12       31.0        2.9
  282   7   0   5 42.466  84.932   0.438    3.0    12       23.2        1.6
  283   4   0   8 42.479  84.958   0.438    3.0    12       34.6        3.6
  284   2   7   2 42.545  85.09    0.439    2.99   12       25.7        2.0
  285   7   2   2 42.545  85.09    0.439    2.99   12       18.3        1.0
  286   1   7   4 42.607  85.213   0.439    2.99   12       11.7        0.4
  287   7   1   4 42.607  85.213   0.439    2.99   12       13.4        0.5
  288   3   6   3 42.633  85.266   0.44     2.98   12       30.4        2.8
  289   6   3   3 42.633  85.266   0.44     2.98   12        1.7        0.0
  290   1   1   9 43.002  86.004   0.443    2.95   12        5.6        0.1
  291   8   0   3 43.006  86.013   0.443    2.95   12       15.5        0.7
  292   1   5   7 43.335  86.671   0.445    2.93   12       45.9        6.2
  293   5   1   7 43.335  86.671   0.445    2.93   12       10.7        0.3
  294   2   0   9 43.375  86.75    0.446    2.93   12        8.9        0.2
  295   1   8   0 43.519  87.039   0.447    2.92    6       70.5        7.2
  296   8   1   0 43.519  87.039   0.447    2.92    6       15.2        0.3
  297   2   6   5 43.585  87.17    0.448    2.91   12       63.4       11.7
  298   6   2   5 43.585  87.17    0.448    2.91   12       58.2        9.9
  299   2   3   8 43.598  87.197   0.448    2.91   12        9.5        0.3
  300   3   2   8 43.598  87.197   0.448    2.91   12       38.5        4.3
  301   1   6   6 43.704  87.407   0.448    2.9    12        2.6        0.0
  302   6   1   6 43.704  87.407   0.448    2.9    12       23.8        1.6
  303   1   8   1 43.835  87.67    0.45     2.89   12       25.1        1.8
  304   8   1   1 43.835  87.67    0.45     2.89   12       32.0        3.0
  305   4   5   4 44.098  88.196   0.452    2.88   12       33.5        3.2
  306   5   4   4 44.098  88.196   0.452    2.88   12       41.9        5.0
  307   2   7   3 44.124  88.248   0.452    2.88   12       59.4       10.2
  308   7   2   3 44.124  88.248   0.452    2.88   12       37.1        4.0
  309   5   5   0 44.264  88.529   0.453    2.87    6       69.7        7.0
  310   1   4   8 44.343  88.686   0.454    2.86   12       79.4       18.1
  311   4   1   8 44.343  88.686   0.454    2.86   12       53.2        8.1
  312   1   2   9 44.492  88.984   0.455    2.86   12       57.1        9.3
  313   2   1   9 44.492  88.984   0.455    2.86   12       39.3        4.4
  314   5   5   1 44.58   89.159   0.456    2.85   12       24.6        1.7
  315   4   6   0 44.637  89.273   0.456    2.85    6        5.6        0.0
  316   6   4   0 44.637  89.273   0.456    2.85    6       16.3        0.4
  317   1   8   2 44.781  89.562   0.457    2.84   12       32.8        3.1
  318   8   1   2 44.781  89.562   0.457    2.84   12       30.9        2.7
  319   3   6   4 44.842  89.685   0.458    2.84   12        1.3        0.0
  320   6   3   4 44.842  89.685   0.458    2.84   12       80.7       18.5
  321   4   6   1 44.952  89.904   0.459    2.83   12       11.7        0.4
  322   6   4   1 44.952  89.904   0.459    2.83   12       22.2        1.4


  X-ray diffraction powder data (I)...X-Ray wave length =  1.54056 (angs.):

  No   H   K   L   Theta 2*Theta    d           I int   I int.n.  I p.h.n.   H(Si)
                    ( degree )   (angstrem)     *100                         *100

    1   1   0   0   4.623   9.245  9.55746     1086.2    100.0    100.0     5.6
    2   1   0   1   6.288  12.577  7.03237       76.3      7.0      7.0     5.6
    3   1   1   0   8.024  16.049  5.518        335.3     30.9     30.7     5.6
    4   0   0   2   8.531  17.063  5.19225       28.5      2.6      2.6     5.6
    5   1   1   1   9.095  18.191  4.87279       83.9      7.7      7.7     5.6
    6   2   0   0   9.276  18.552  4.77873       33.5      3.1      3.1     5.6
    7   1   0   2   9.72   19.44   4.56244      208.9     19.2     19.1     5.6
    8   2   0   1  10.221  20.441  4.34113       47.5      4.4      4.3     5.6
    9   1   1   2  11.754  23.507  3.78139      427.6     39.4     39.0     5.6
   10   1   2   0  12.312  24.624  3.61238       19.6      1.8      1.8     5.6
   11   2   0   2  12.654  25.308  3.51619      170.7     15.7     15.6     5.6
   12   1   2   1  13.048  26.096  3.41184      265.0     24.4     24.1     5.6
   13   1   0   3  13.69   27.381  3.25462       43.6      4.0      4.0     5.6
   14   3   0   0  13.992  27.984  3.18582      114.0     10.5     10.4     5.6
   15   3   0   1  14.65   29.299  3.04571       12.9      1.2      1.2     5.6
   16   1   1   3  15.23   30.459  2.9323        43.7      4.0      4.0     5.6
   17   2   2   0  16.212  32.424  2.759         21.5      2.0      1.9     5.6
   18   3   0   2  16.479  32.959  2.71542      308.5     28.4     27.9     5.6
   19   3   1   0  16.893  33.786  2.65076       30.7      2.8      2.8     5.7
   20   0   0   4  17.26   34.519  2.59613      102.5      9.4      9.3     5.7
   21   3   1   1  17.452  34.904  2.56841      110.8     10.2     10.0     5.7
   22   2   1   3  17.951  35.902  2.49929      342.9     31.6     31.0     5.7
   23   1   3   2  19.042  38.085  2.36089       67.7      6.2      6.1     5.7
   24   2   0   4  19.734  39.469  2.28122       34.0      3.1      3.1     5.7
   25   2   3   0  20.567  41.134  2.19263       59.3      5.5      5.3     5.7
   26   4   0   2  20.786  41.572  2.17057       37.6      3.5      3.4     5.7
   27   2   2   3  20.917  41.835  2.15751      305.7     28.1     27.4     5.7
   28   3   2   1  21.042  42.084  2.14533      114.4     10.5     10.3     5.7
   29   3   1   3  21.469  42.939  2.10456      175.2     16.1     15.7     5.7
   30   1   4   0  21.674  43.349  2.08561       26.4      2.4      2.4     5.7
   31   1   0   5  22.305  44.61   2.02953       25.6      2.4      2.3     5.7
   32   3   2   2  22.417  44.834  2.01991       62.9      5.8      5.6     5.7
   33   4   0   3  23.062  46.123  1.96639       20.1      1.8      1.8     5.7
   34   1   1   5  23.346  46.692  1.94377       32.6      3.0      2.9     5.7
   35   1   4   2  23.454  46.908  1.93532       58.7      5.4      5.2     5.7
   36   5   0   0  23.764  47.528  1.91149       92.8      8.5      8.3     5.7
   37   1   3   4  24.538  49.076  1.85475       21.8      2.0      1.9     5.7
   38   3   3   1  25.17   50.339  1.81114       71.1      6.5      6.3     5.8
   39   2   1   5  25.329  50.657  1.80052       55.7      5.1      4.9     5.8
   40   5   0   2  25.43   50.861  1.7938        16.5      1.5      1.5     5.8
   41   4   2   1  25.65   51.3    1.77947       36.7      3.4      3.3     5.8
   42   4   0   4  25.985  51.97   1.75809       14.7      1.4      1.3     5.8
   43   3   3   2  26.377  52.755  1.73376       45.1      4.2      4.0     5.8
   44   0   0   6  26.427  52.854  1.73075       33.9      3.1      3.0     5.8
   45   1   5   0  26.662  53.325  1.71657       11.6      1.1      1.0     5.8
   46   1   0   6  26.891  53.782  1.70305       29.3      2.7      2.6     5.8
   47   5   1   1  27.053  54.107  1.69359       21.5      2.0      1.9     5.8
   48   1   1   6  27.803  55.606  1.65142       32.6      3.0      2.9     5.8
   49   3   1   5  28.11   56.219  1.63485       47.9      4.4      4.2     5.8
   50   1   5   2  28.204  56.409  1.62981       27.3      2.5      2.4     5.8
   51   4   1   4  28.278  56.556  1.62592       88.5      8.2      7.8     5.8
   52   6   0   0  28.919  57.837  1.59291       48.4      4.5      4.3     5.8
   53   3   4   0  29.356  58.712  1.57124       13.3      1.2      1.2     5.8
   54   4   3   1  29.724  59.447  1.55355       25.7      2.4      2.3     5.8
   55   5   0   4  30.028  60.056  1.53927       79.8      7.3      7.0     5.8
   56   3   2   5  30.72   61.441  1.50784       11.2      1.0      1.0     5.8
   57   2   4   4  31.3    62.601  1.48266       20.2      1.9      1.8     5.8
   58   4   1   5  31.561  63.122  1.47166       18.4      1.7      1.6     5.9
   59   5   2   2  31.65   63.299  1.46798       19.9      1.8      1.7     5.9
   60   2   2   6  31.694  63.387  1.46615       37.5      3.5      3.3     5.9
   61   3   1   6  32.108  64.217  1.4492        10.9      1.0      1.0     5.9
   62   4   3   3  32.573  65.147  1.43074       24.7      2.3      2.1     5.9
   63   1   6   2  33.293  66.586  1.40326       16.2      1.5      1.4     5.9
   64   2   5   3  33.388  66.777  1.39972       21.4      2.0      1.9     5.9
   65   3   3   5  34.014  68.029  1.37697       19.4      1.8      1.7     5.9
   66   2   1   7  34.147  68.293  1.37229       13.0      1.2      1.1     5.9
   67   3   2   6  34.541  69.083  1.35852       20.5      1.9      1.8     5.9
   68   4   4   2  35.292  70.585  1.33325       11.2      1.0      1.0     5.9
   69   2   6   1  35.866  71.732  1.31472       30.5      2.8      2.6     5.9
   70   1   0   8  36.788  73.576  1.28625       15.4      1.4      1.3     6.0
   71   2   6   2  36.856  73.713  1.2842        12.1      1.1      1.0     6.0
   72   5   0   6  36.897  73.795  1.28298       14.7      1.4      1.3     6.0
   73   4   4   3  36.948  73.895  1.28148       18.9      1.7      1.6     6.0
   74   5   3   3  37.334  74.668  1.27012       12.9      1.2      1.1     6.0
   75   4   0   7  37.674  75.348  1.26034       13.1      1.2      1.1     6.0
   76   7   1   1  37.805  75.611  1.25661       20.7      1.9      1.8     6.0
   77   7   1   2  38.778  77.555  1.22989       23.3      2.1      2.0     6.0
   78   2   3   7  38.823  77.645  1.22869       23.3      2.1      2.0     6.0
   79   1   5   6  39.198  78.397  1.21878       14.2      1.3      1.2     6.0
   80   6   3   0  39.769  79.539  1.20413       34.9      3.2      3.0     6.0
   81   3   6   2  41.047  82.094  1.173         15.0      1.4      1.3     6.1
   82   4   2   7  42.215  84.431  1.14639       38.1      3.5      3.2     6.1
   83   2   6   5  43.585  87.17   1.11727       26.2      2.4      2.2     6.2
   84   7   2   3  44.124  88.248  1.10638       22.4      2.1      1.9     6.2
   85   1   4   8  44.343  88.686  1.10205       26.2      2.4      2.2     6.2
   86   1   2   9  44.492  88.984  1.09913       13.7      1.3      1.1     6.2
   87   6   3   4  44.842  89.685  1.09235       18.5      1.7      1.5     6.2

Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)