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

                            ***

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

4, t-roselite, syn

Na(2)Cu[SO(4)](2).2H(2)O


Monoclinic  P 2(1)/c  Z = 2

R =0.0242          NR =1293

25 .9 .18

Ref.Str.:

         Marinova D., Wildner M., Bancheva T., Stoyanova R., Georgiev M.,

         Stoilova D.G. (2018) * Phys. Chem. Minerals, 45, 801-817

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   5.812    alpha =   90.0 
             b =  12.65     beta  =  108.38
             c =   5.516    gamma =   90.0 

    Unit cell volume (cub. angs.) =   384.86

    Molar volume ( cub.cm/mol.) =   115.91

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

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

   1 0.0     0.0     0.0      0.0    Cu    = 1.00
   2 0.5712  0.1247  0.2101   0.0    Na    = 1.00
   3 0.2376  0.118   0.5444   0.0    S     = 1.00
   4 0.0044  0.1725  0.488    0.0    O     = 1.00
   5 0.2912  0.0576  0.784    0.0    O     = 1.00
   6 0.2319  0.0429  0.3323   0.0    O     = 1.00
   7 0.4381  0.1922  0.5615   0.0    O     = 1.00
   8 0.8313  0.1344  0.9512   0.0    O     = 1.00
   9 0.904   0.188   0.9978   0.0    H     = 1.00
  10 0.724   0.145   0.813    0.0    H     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.0   
     2       2     0.5712     0.1247     0.2101
     3       3     0.2376     0.118      0.5444
     4       4     0.0044     0.1725     0.488 
     5       5     0.2912     0.0576     0.784 
     6       6     0.2319     0.0429     0.3323
     7       7     0.4381     0.1922     0.5615
     8       8     0.8313     0.1344     0.9512
     9       9     0.904      0.188      0.9978
    10      10     0.724      0.145      0.813 
    11       1     0.0        0.5        0.5   
    12       2     0.4288     0.6247     0.2899
    13       3     0.7624     0.618      0.9556
    14       4     0.9956     0.6725     0.012 
    15       5     0.7088     0.5576     0.716 
    16       6     0.7681     0.5429     0.1677
    17       7     0.5619     0.6922     0.9385
    18       8     0.1687     0.6344     0.5488
    19       9     0.096      0.688      0.5022
    20      10     0.276      0.645      0.687 
    21       2     0.5712     0.3753     0.7101
    22       3     0.2376     0.382      0.0444
    23       4     0.0044     0.3275     0.988 
    24       5     0.2912     0.4424     0.284 
    25       6     0.2319     0.4571     0.8323
    26       7     0.4381     0.3078     0.0615
    27       8     0.8313     0.3656     0.4512
    28       9     0.904      0.312      0.4978
    29      10     0.724      0.355      0.313 
    30       2     0.4288     0.8753     0.7899
    31       3     0.7624     0.882      0.4556
    32       4     0.9956     0.8275     0.512 
    33       5     0.7088     0.9424     0.216 
    34       6     0.7681     0.9571     0.6677
    35       7     0.5619     0.8078     0.4385
    36       8     0.1687     0.8656     0.0488
    37       9     0.096      0.812      0.0022
    38      10     0.276      0.855      0.187 


X-ray density (g/cm cub.)   =      2.91

MU (1/cm) =     106.109    Mass attenuation coefficient (cm**2/g) =     36.427

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

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

    1    Cu                  2.808        6
                                                 2.4671       5
                                                 1.9781       6
                                                 1.9385       8
                                                 2.4671       5
                                                 1.9781       6
                                                 1.9385       8
    2    Na                  2.808        7
                                                 2.5731       4
                                                 2.5458       5
                                                 2.5003       6
                                                 2.4555       7
                                                 2.3879       8
                                                 2.4971       7
                                                 2.4377       5
    3    S                   1.98         4
                                                 1.4643       4
                                                 1.4723       5
                                                 1.499        6
                                                 1.4761       7
    4    O                   3.264        6
                                                 2.4167       5
                                                 2.4269       6
                                                 2.4363       7
                                                 3.0649       8
                                                 2.8519       8
                                                 2.6252       8
    5    O                   3.264        9
                                                 2.4167       4
                                                 3.1556       6
                                                 2.4124       6
                                                 2.4073       7
                                                 3.1341       8
                                                 3.2394       8
                                                 3.1694       5
                                                 3.1688       6
                                                 3.0324       8
    6    O                   3.264        7
                                                 2.4269       4
                                                 2.4124       5
                                                 3.1556       5
                                                 2.3762       7
                                                 2.8448       8
                                                 3.1688       5
                                                 2.6923       8
    7    O                   3.264        6
                                                 2.4363       4
                                                 2.4073       5
                                                 2.3762       6
                                                 2.6981       8
                                                 3.1217       7
                                                 3.1217       7
    8    O                   3.264        9
                                                 2.8519       4
                                                 3.0649       4
                                                 3.2394       5
                                                 3.1341       5
                                                 2.8448       6
                                                 2.6981       7
                                                 2.6252       4
                                                 3.0324       5
                                                 2.6923       6
    9    H                   1.632        1
                                                 0.7974       8
   10    H                   1.632        1
                                                 0.8296       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   0   2   0  6.995  13.99    0.079  131.89    2       59.6      632.8
    2   1   0   0  8.028  16.056   0.091   99.6     2       34.8      163.2
    3   1   1   0  8.763  17.527   0.099   83.23    4       32.4      235.3
    4   0   1   1  9.164  18.327   0.103   75.93    4        6.4        8.5
    5   1   1  -1 10.289  20.579   0.116   59.77    4       24.6       97.3
    6   1   2   0 10.679  21.357   0.12    55.34    4       48.2      347.6
    7   0   2   1 11.012  22.023   0.124   51.92    4        0.2        0.0
    8   1   2  -1 11.972  23.944   0.135   43.6     4       66.4      519.6
    9   1   3   0 13.294  26.588   0.149   34.97    4       52.7      262.2
   10   0   3   1 13.566  27.133   0.152   33.5     4       89.3      722.0
   11   1   1   1 13.914  27.828   0.156   31.75    4       59.6      304.6
   12   0   4   0 14.097  28.194   0.158   30.88    2       55.9      130.2
   13   1   3  -1 14.367  28.734   0.161   29.66    4       67.4      363.4
   14   1   2   1 15.223  30.447   0.17    26.2     4      105.1      781.3
   15   2   1  -1 16.16   32.319   0.181   23.04    4      105.6      693.9
   16   2   0   0 16.219  32.439   0.181   22.86    2        4.9        0.7
   17   1   4   0 16.306  32.612   0.182   22.6     4       53.4      174.1
   18   1   0  -2 16.451  32.902   0.184   22.17    2      109.7      360.3
   19   0   4   1 16.533  33.066   0.185   21.93    4        3.1        0.6
   20   2   1   0 16.611  33.222   0.186   21.71    4        9.6        5.4
   21   1   1  -2 16.838  33.676   0.188   21.08    4       50.8      146.8
   22   0   0   2 17.116  34.231   0.191   20.34    2       83.0      189.0
   23   1   3   1 17.205  34.409   0.192   20.11    4       30.5       50.4
   24   1   4  -1 17.208  34.416   0.192   20.1     4        3.4        0.6
   25   2   2  -1 17.315  34.63    0.193   19.83    4       53.5      153.2
   26   0   1   2 17.49   34.98    0.195   19.4     4       20.2       21.4
   27   2   2   0 17.741  35.481   0.198   18.81    4       14.8       11.1
   28   1   2  -2 17.955  35.91    0.2     18.32    4       18.5       16.9
   29   0   2   2 18.573  37.145   0.207   17.01    4        2.9        0.4
   30   2   3  -1 19.105  38.209   0.212   15.98    4       47.6       97.9
   31   2   3   0 19.496  38.993   0.217   15.28    4       15.2        9.5
   32   1   5   0 19.57   39.14    0.217   15.15    4       44.2       79.8
   33   2   0  -2 19.624  39.248   0.218   15.06    2       59.3       71.5
   34   1   4   1 19.683  39.366   0.219   14.96    4        0.1        0.0
   35   1   3  -2 19.694  39.388   0.219   14.94    4        8.1        2.6
   36   0   5   1 19.764  39.529   0.22    14.82    4       31.3       39.1
   37   2   1  -2 19.957  39.914   0.222   14.5     4       43.2       73.2
   38   0   3   2 20.267  40.533   0.225   14.02    4        5.4        1.1
   39   1   5  -1 20.346  40.693   0.226   13.89    4       76.9      221.7
   40   2   2  -2 20.931  41.862   0.232   13.04    4       50.5       89.9
   41   2   1   1 21.074  42.149   0.233   12.84    4       29.1       29.3
   42   1   0   2 21.307  42.615   0.236   12.53    2       86.0      125.1
   43   2   4  -1 21.395  42.79    0.237   12.42    4       18.3       11.2
   44   0   6   0 21.429  42.858   0.237   12.37    2       62.1       64.4
   45   1   1   2 21.619  43.239   0.239   12.13    4        8.8        2.5
   46   2   4   0 21.752  43.505   0.241   11.96    4       60.4      117.9
   47   1   4  -2 21.933  43.867   0.242   11.74    4       33.9       36.5
   48   2   2   1 22.008  44.015   0.243   11.65    4       23.3       17.0
   49   0   4   2 22.459  44.918   0.248   11.13    4       10.5        3.3
   50   2   3  -2 22.477  44.954   0.248   11.11    4       14.8        6.6
   51   1   5   1 22.53   45.059   0.249   11.05    4       31.0       28.7
   52   1   2   2 22.534  45.069   0.249   11.05    4       67.5      136.1
   53   1   6   0 23.025  46.05    0.254   10.52    4       58.9       98.7
   54   0   6   1 23.196  46.391   0.256   10.35    4       16.8        7.9
   55   2   3   1 23.497  46.994   0.259   10.05    4       75.8      156.1
   56   1   6  -1 23.709  47.418   0.261    9.85    4        2.1        0.1
   57   3   1  -1 23.735  47.471   0.261    9.82    4       18.5        9.1
   58   1   3   2 23.998  47.996   0.264    9.58    4        0.0        0.0
   59   2   5  -1 24.078  48.156   0.265    9.51    4       21.4       11.7
   60   2   5   0 24.404  48.809   0.268    9.22    4        8.3        1.7
   61   2   4  -2 24.511  49.022   0.269    9.13    4       74.7      137.5
   62   1   5  -2 24.57   49.14    0.27     9.08    4       58.9       85.2
   63   3   2  -1 24.589  49.178   0.27     9.07    4       28.0       19.3
   64   3   0   0 24.77   49.539   0.272    8.92    2       27.2        8.9
   65   1   1  -3 25.045  50.091   0.275    8.69    4       61.1       87.5
   66   3   1   0 25.048  50.095   0.275    8.69    4       38.2       34.2
   67   0   5   2 25.053  50.105   0.275    8.69    4       34.1       27.3
   68   3   0  -2 25.43   50.86    0.279    8.4     2       25.7        7.5
   69   2   4   1 25.469  50.937   0.279    8.37    4        4.5        0.5
   70   1   6   1 25.666  51.332   0.281    8.22    4       80.9      145.5
   71   3   1  -2 25.703  51.406   0.282    8.2     4       18.3        7.4
   72   1   2  -3 25.867  51.733   0.283    8.08    4       46.3       46.7
   73   3   2   0 25.869  51.738   0.283    8.08    4       43.5       41.3
   74   1   4   2 25.941  51.883   0.284    8.03    4       33.3       24.1
   75   3   3  -1 25.964  51.929   0.284    8.01    4       82.3      146.6
   76   0   1   3 26.464  52.928   0.289    7.67    4       12.9        3.5
   77   2   1  -3 26.482  52.965   0.289    7.66    4       23.0       11.0
   78   3   2  -2 26.509  53.019   0.29     7.64    4       38.2       30.2
   79   1   7   0 26.65   53.3     0.291    7.55    4       10.9        2.4
   80   0   7   1 26.803  53.606   0.293    7.45    4       49.5       49.3
   81   2   5  -2 26.956  53.912   0.294    7.35    4       10.1        2.0
   82   2   6  -1 27.079  54.159   0.295    7.28    4       53.5       56.3
   83   1   3  -3 27.196  54.391   0.297    7.21    4       51.4       51.4
   84   3   3   0 27.198  54.396   0.297    7.21    4       76.7      114.3
   85   0   2   3 27.255  54.509   0.297    7.17    4       59.6       68.9
   86   1   7  -1 27.266  54.533   0.297    7.16    4       33.7       22.0
   87   2   2  -3 27.273  54.545   0.297    7.16    4       30.6       18.1
   88   2   6   0 27.38   54.76    0.299    7.1     4       79.8      122.2
   89   1   6  -2 27.533  55.065   0.3      7.01    4       56.9       61.4
   90   2   0   2 27.727  55.455   0.302    6.9     2       21.8        4.4
   91   3   4  -1 27.808  55.616   0.303    6.85    4       45.9       38.9
   92   3   3  -2 27.817  55.634   0.303    6.85    4        1.9        0.1
   93   2   5   1 27.853  55.707   0.303    6.83    4        6.9        0.9
   94   0   6   2 27.979  55.957   0.305    6.76    4       69.7       88.8
   95   2   1   2 27.984  55.969   0.305    6.75    4       16.5        5.0
   96   1   5   2 28.298  56.596   0.308    6.59    4       21.8        8.5
   97   0   3   3 28.539  57.078   0.31     6.46    4       89.3      139.3
   98   2   3  -3 28.557  57.113   0.31     6.45    4       42.3       31.1
   99   2   2   2 28.747  57.493   0.312    6.36    4       34.9       20.9
  100   1   4  -3 28.986  57.972   0.315    6.24    4       24.0        9.7
  101   3   4   0 28.988  57.976   0.315    6.24    4       62.8       66.5
  102   1   7   1 29.051  58.103   0.315    6.21    4       29.5       14.6
  103   0   8   0 29.152  58.305   0.316    6.16    2       65.2       35.4
  104   3   1   1 29.319  58.638   0.318    6.08    4       51.0       42.7
  105   3   4  -2 29.582  59.165   0.32     5.96    4       88.8      126.8
  106   2   6  -2 29.753  59.505   0.322    5.88    4       55.0       48.0
  107   2   3   2 29.989  59.979   0.324    5.78    4        2.2        0.1
  108   3   2   1 30.06   60.119   0.325    5.75    4       13.6        2.9
  109   3   5  -1 30.066  60.133   0.325    5.74    4       36.6       20.8
  110   0   4   3 30.278  60.555   0.327    5.66    4       20.3        6.3
  111   2   4  -3 30.294  60.589   0.327    5.65    4        6.6        0.7
  112   2   7  -1 30.358  60.716   0.328    5.62    4       60.4       55.3
  113   1   8   0 30.448  60.896   0.329    5.59    4       30.1       13.7
  114   1   1   3 30.459  60.919   0.329    5.58    4       51.0       39.2
  115   3   1  -3 30.493  60.986   0.329    5.57    4       44.2       29.4
  116   0   8   1 30.589  61.178   0.33     5.53    4        9.5        1.4
  117   2   6   1 30.597  61.193   0.33     5.53    4       18.0        4.8
  118   2   7   0 30.638  61.275   0.331    5.51    4       24.8        9.2
  119   1   7  -2 30.78   61.56    0.332    5.45    4       39.3       22.8
  120   1   8  -1 31.015  62.03    0.334    5.36    4        0.1        0.0
  121   1   6   2 31.017  62.033   0.334    5.36    4       44.4       28.5
  122   1   2   3 31.184  62.367   0.336    5.3     4        4.9        0.3
  123   1   5  -3 31.19   62.38    0.336    5.3     4       28.6       11.7
  124   3   5   0 31.192  62.384   0.336    5.29    4        7.1        0.7
  125   0   7   2 31.196  62.393   0.336    5.29    4       31.9       14.5
  126   3   2  -3 31.217  62.433   0.336    5.29    4        2.5        0.1
  127   3   3   1 31.27   62.541   0.337    5.27    4       47.0       31.5
  128   2   4   2 31.679  63.358   0.341    5.12    4      109.8      166.7
  129   3   5  -2 31.762  63.524   0.342    5.09    4       13.8        2.6
  130   4   1  -1 32.303  64.607   0.347    4.9     4        1.6        0.0
  131   1   3   3 32.37   64.74    0.348    4.88    4       24.8        8.1
  132   3   3  -3 32.402  64.805   0.348    4.87    4       25.5        8.5
  133   0   5   3 32.43   64.859   0.348    4.86    4       59.1       45.9
  134   2   5  -3 32.446  64.892   0.348    4.86    4       31.5       13.0
  135   1   8   1 32.672  65.344   0.35     4.79    4        3.1        0.1
  136   3   6  -1 32.696  65.391   0.351    4.78    4       21.7        6.1
  137   2   7  -2 32.864  65.729   0.352    4.73    4       19.2        4.7
  138   4   0  -2 32.898  65.795   0.353    4.72    2       56.0       20.0
  139   3   4   1 32.922  65.845   0.353    4.71    4        6.3        0.5
  140   4   2  -1 33.005  66.01    0.354    4.68    4       49.2       30.6
  141   4   1  -2 33.13   66.26    0.355    4.65    4       31.5       12.4
  142   2   7   1 33.664  67.328   0.36     4.49    4       44.1       23.6
  143   1   6  -3 33.77   67.541   0.361    4.46    4       27.4        9.0
  144   3   6   0 33.772  67.545   0.361    4.46    4       41.2       20.5
  145   2   5   2 33.781  67.563   0.361    4.46    4       40.0       19.2
  146   4   2  -2 33.823  67.645   0.361    4.45    4       32.8       12.9
  147   2   8  -1 33.898  67.796   0.362    4.43    4        0.4        0.0
  148   4   0   0 33.961  67.922   0.363    4.41    2       92.8       51.2
  149   1   4   3 33.993  67.987   0.363    4.4     4       11.7        1.6
  150   3   4  -3 34.025  68.05    0.363    4.39    4        7.3        0.6
  151   1   7   2 34.063  68.126   0.364    4.38    4       41.2       20.1
  152   1   0  -4 34.088  68.176   0.364    4.38    2      117.1       81.1
  153   4   3  -1 34.158  68.315   0.364    4.36    4       44.7       23.5
  154   2   8   0 34.162  68.323   0.364    4.36    4       14.3        2.4
  155   4   1   0 34.19   68.38    0.365    4.35    4        8.9        0.9
  156   1   8  -2 34.296  68.592   0.366    4.32    4       86.6       87.6
  157   1   1  -4 34.316  68.633   0.366    4.32    4       10.4        1.3
  158   3   6  -2 34.319  68.638   0.366    4.31    4       57.8       38.9
  159   1   9   0 34.44   68.88    0.367    4.28    4        4.0        0.2
  160   2   0  -4 34.499  68.997   0.368    4.27    2       29.2        4.9
  161   0   9   1 34.572  69.143   0.368    4.25    4       31.4       11.3
  162   0   8   2 34.69   69.38    0.369    4.22    4       49.3       27.7
  163   2   1  -4 34.726  69.452   0.37     4.21    4       29.4        9.8
  164   4   2   0 34.872  69.745   0.371    4.18    4       49.7       27.9
  165   0   6   3 34.962  69.923   0.372    4.15    4       50.6       28.7
  166   4   3  -2 34.962  69.924   0.372    4.15    4       22.3        5.6
  167   1   9  -1 34.972  69.944   0.372    4.15    4       34.3       13.2
  168   2   6  -3 34.977  69.955   0.372    4.15    4       63.1       44.7
  169   3   5   1 34.986  69.973   0.372    4.15    4       34.9       13.6
  170   1   2  -4 34.998  69.995   0.372    4.15    4       43.3       21.0
  171   2   2  -4 35.403  70.807   0.376    4.05    4       33.6       12.4
  172   3   0   2 35.663  71.326   0.378    3.99    2       34.4        6.4
  173   3   7  -1 35.668  71.336   0.378    3.99    4        6.8        0.5
  174   4   4  -1 35.741  71.483   0.379    3.98    4        5.9        0.4
  175   3   1   2 35.887  71.774   0.381    3.94    4        3.5        0.1
  176   4   3   0 35.997  71.993   0.382    3.92    4       26.2        7.3
  177   1   5   3 36.028  72.057   0.382    3.91    4       19.0        3.8
  178   0   0   4 36.058  72.116   0.382    3.91    2       84.9       38.1
  179   3   5  -3 36.059  72.118   0.382    3.91    4       12.5        1.6
  180   1   3  -4 36.12   72.241   0.383    3.89    4        7.2        0.5
  181   2   6   2 36.268  72.537   0.384    3.86    4       57.4       34.4
  182   2   8  -2 36.277  72.553   0.384    3.86    4       13.7        1.9
  183   0   1   4 36.281  72.562   0.384    3.86    4       13.0        1.8
  184   2   3  -4 36.521  73.042   0.386    3.81    4       50.3       26.0
  185   4   4  -2 36.531  73.061   0.386    3.81    4        4.5        0.2
  186   2   1   3 36.533  73.066   0.386    3.81    4       39.8       16.3
  187   1   9   1 36.538  73.076   0.386    3.81    4       55.4       31.5
  188   3   2   2 36.556  73.111   0.387    3.81    4       25.3        6.6
  189   4   1  -3 36.579  73.158   0.387    3.8     4       23.1        5.5
  190   1   7  -3 36.702  73.404   0.388    3.78    4       37.9       14.7
  191   3   7   0 36.704  73.408   0.388    3.78    4       38.2       14.9
  192   0   2   4 36.947  73.893   0.39     3.73    4       31.4        9.9
  193   2   8   1 37.042  74.084   0.391    3.71    4       13.5        1.8
  194   2   2   3 37.197  74.394   0.392    3.68    4        7.2        0.5
  195   3   7  -2 37.232  74.463   0.393    3.68    4       28.1        7.9
  196   4   2  -3 37.243  74.485   0.393    3.68    4        3.0        0.1
  197   3   0  -4 37.256  74.511   0.393    3.67    2       30.1        4.5
  198   1   8   2 37.426  74.851   0.394    3.64    4       32.3       10.3
  199   3   6   1 37.438  74.877   0.395    3.64    4       39.4       15.2
  200   3   1  -4 37.476  74.951   0.395    3.63    4       19.0        3.5
  201   0  10   0 37.511  75.022   0.395    3.63    2       31.1        4.7
  202   4   4   0 37.547  75.095   0.396    3.62    4       17.2        2.9
  203   3   3   2 37.66   75.319   0.397    3.6     4        0.1        0.0
  204   1   4  -4 37.669  75.338   0.397    3.6     4        0.0        0.0
  205   2   9  -1 37.707  75.414   0.397    3.59    4       80.7       63.2
  206   4   5  -1 37.736  75.472   0.397    3.59    4       45.3       19.9
  207   0   7   3 37.854  75.708   0.398    3.57    4       23.6        5.4
  208   2   7  -3 37.869  75.738   0.398    3.57    4       30.9        9.2
  209   2   9   0 37.959  75.918   0.399    3.55    4       15.7        2.4
  210   0   3   4 38.047  76.093   0.4      3.54    4       14.4        2.0
  211   2   4  -4 38.064  76.127   0.4      3.53    4       42.8       17.5
  212   1   9  -2 38.088  76.176   0.4      3.53    4        4.6        0.2
  213   3   2  -4 38.134  76.267   0.401    3.52    4       11.8        1.3
  214   2   3   3 38.294  76.589   0.402    3.5     4       46.9       20.8
  215   4   3  -3 38.34   76.679   0.403    3.49    4       75.7       54.1
  216   1   6   3 38.454  76.909   0.404    3.47    4       23.0        4.9
  217   0   9   2 38.466  76.932   0.404    3.47    4        7.3        0.5
  218   3   6  -3 38.484  76.969   0.404    3.47    4       38.3       13.8
  219   4   5  -2 38.51   77.02    0.404    3.46    4       24.4        5.5
  220   4   1   1 38.602  77.205   0.405    3.45    4        2.5        0.1
  221   1  10   0 38.662  77.324   0.406    3.44    4       24.0        5.4
  222   0  10   1 38.788  77.577   0.407    3.42    4       21.2        4.2
  223   3   8  -1 38.975  77.949   0.408    3.39    4        0.2        0.0
  224   2   7   2 39.123  78.247   0.41     3.37    4       31.0        8.8
  225   1  10  -1 39.172  78.343   0.41     3.36    4       15.0        2.0
  226   3   4   2 39.187  78.374   0.41     3.36    4        9.6        0.8
  227   3   3  -4 39.222  78.445   0.41     3.36    4       29.9        8.1
  228   4   2   1 39.254  78.509   0.411    3.35    4       22.9        4.8
  229   4   5   0 39.51   79.019   0.413    3.32    4       11.6        1.2
  230   0   4   4 39.569  79.138   0.413    3.31    4        0.4        0.0
  231   1   5  -4 39.63   79.259   0.414    3.3     4        4.3        0.2
  232   2   4   3 39.814  79.628   0.416    3.28    4        4.9        0.2
  233   4   4  -3 39.859  79.718   0.416    3.27    4       11.4        1.1
  234   1   8  -3 39.978  79.957   0.417    3.26    4       16.1        2.3
  235   3   8   0 39.98   79.96    0.417    3.26    4        3.9        0.1
  236   2   9  -2 39.997  79.994   0.417    3.26    4       14.7        1.9
  237   2   5  -4 40.018  80.036   0.417    3.25    4       11.9        1.2
  238   4   6  -1 40.127  80.254   0.418    3.24    4       26.9        6.3
  239   3   7   1 40.266  80.532   0.42     3.22    4       32.6        9.2
  240   1   0   4 40.269  80.538   0.42     3.22    2       31.5        4.3
  241   4   3   1 40.334  80.669   0.42     3.21    4       92.3       73.9
  242   1   1   4 40.484  80.968   0.421    3.2     4        0.0        0.0
  243   3   8  -2 40.495  80.989   0.422    3.19    4       15.2        2.0
  244   1  10   1 40.681  81.361   0.423    3.17    4       63.2       34.2
  245   3   4  -4 40.733  81.466   0.424    3.17    4       48.4       20.1
  246   2   9   1 40.74   81.48    0.424    3.17    4       70.6       42.6
  247   4   6  -2 40.888  81.776   0.425    3.15    4       37.4       11.9
  248   0   8   3 41.102  82.204   0.427    3.13    4       10.7        1.0
  249   1   9   2 41.113  82.226   0.427    3.13    4        1.0        0.0
  250   2   8  -3 41.117  82.234   0.427    3.13    4        4.5        0.2
  251   3   5   2 41.127  82.254   0.427    3.12    4       11.9        1.2
  252   1   2   4 41.128  82.257   0.427    3.12    4       13.5        1.5
  253   1   7   3 41.262  82.524   0.428    3.11    4       43.2       15.7
  254   3   7  -3 41.292  82.584   0.428    3.11    4       65.6       36.1
  255   0   5   4 41.505  83.01    0.43     3.09    4       23.6        4.6
  256   2   5   3 41.747  83.495   0.432    3.06    4        4.9        0.2
  257   4   5  -3 41.792  83.583   0.433    3.06    4       63.3       33.1
  258   2  10  -1 41.815  83.63    0.433    3.06    4       24.3        4.9
  259   5   0  -2 41.82   83.641   0.433    3.06    2       59.4       14.5
  260   4   4   1 41.836  83.671   0.433    3.05    4        5.3        0.2
  261   4   6   0 41.874  83.748   0.433    3.05    4       32.4        8.6
  262   1   6  -4 41.992  83.985   0.434    3.04    4       39.4       12.7
  263   5   1  -1 42.025  84.049   0.435    3.04    4        5.5        0.3
  264   5   1  -2 42.034  84.068   0.435    3.04    4       31.1        7.9
  265   2  10   0 42.061  84.122   0.435    3.03    4       49.1       19.8
  266   1  10  -2 42.187  84.373   0.436    3.02    4       42.3       14.6
  267   4   0  -4 42.197  84.395   0.436    3.02    2        8.9        0.3
  268   1   3   4 42.198  84.396   0.436    3.02    4       22.2        4.0
  269   2   8   2 42.347  84.695   0.437    3.01    4       49.9       20.3
  270   2   6  -4 42.376  84.753   0.438    3.0     4       51.1       21.2
  271   4   1  -4 42.411  84.821   0.438    3.0     4       15.4        1.9
  272   0  10   2 42.556  85.112   0.439    2.99    4       60.6       29.6
  273   3   9  -1 42.628  85.255   0.44     2.98    4       37.9       11.6
  274   3   5  -4 42.658  85.316   0.44     2.98    4       16.5        2.2
  275   5   2  -1 42.665  85.33    0.44     2.98    4       49.5       19.7
  276   5   2  -2 42.674  85.348   0.44     2.98    4       20.3        3.3
  277   4   7  -1 42.91   85.821   0.442    2.96    4       32.8        8.6
  278   4   2  -4 43.05   86.1     0.443    2.95    4       39.1       12.2
  279   1  11   0 43.174  86.348   0.444    2.94    4       19.0        2.9
  280   0  11   1 43.297  86.594   0.445    2.93    4       17.1        2.3
  281   3   8   1 43.473  86.947   0.447    2.92    4        7.9        0.5
  282   3   6   2 43.475  86.95    0.447    2.92    4       39.1       12.1
  283   1   9  -3 43.615  87.23    0.448    2.91    4       26.2        5.4
  284   3   9   0 43.617  87.234   0.448    2.91    4       39.6       12.3
  285   4   7  -2 43.663  87.327   0.448    2.91    4       32.7        8.4
  286   1  11  -1 43.673  87.345   0.448    2.91    4       34.2        9.2
  287   1   4   4 43.689  87.378   0.448    2.9     4       73.5       42.4
  288   5   3  -1 43.729  87.458   0.449    2.9     4       70.2       38.6
  289   5   3  -2 43.738  87.477   0.449    2.9     4       17.9        2.5
  290   4   5   1 43.754  87.507   0.449    2.9     4       61.3       29.4
  291   0   6   4 43.85   87.7     0.45     2.89    4       38.2       11.4
  292   2  10  -2 44.058  88.117   0.451    2.88    4        9.4        0.7
  293   2   6   3 44.091  88.182   0.452    2.88    4        2.1        0.0
  294   4   3  -4 44.114  88.227   0.452    2.88    4       23.4        4.3
  295   3   9  -2 44.125  88.249   0.452    2.88    4       10.7        0.9
  296   4   6  -3 44.135  88.27    0.452    2.88    4       22.9        4.1
  297   5   0   0 44.29   88.579   0.453    2.87    2       72.5       20.4
  298   1   8   3 44.459  88.919   0.455    2.86    4        9.9        0.8
  299   3   1   3 44.471  88.942   0.455    2.86    4        5.3        0.2
  300   3   8  -3 44.489  88.978   0.455    2.86    4       18.6        2.7
  301   5   1   0 44.502  89.004   0.455    2.85    4       28.5        6.3
  302   5   1  -3 44.53   89.059   0.455    2.85    4       16.7        2.1
  303   2   1  -5 44.625  89.251   0.456    2.85    4       48.4       18.0
  304   4   7   0 44.642  89.284   0.456    2.85    4       15.9        2.0
  305   0   9   3 44.726  89.452   0.457    2.84    4       14.8        1.7
  306   2   9  -3 44.74   89.481   0.457    2.84    4       51.4       20.2
  307   1   7  -4 44.76   89.519   0.457    2.84    4       13.6        1.4
  308   2  10   1 44.792  89.584   0.457    2.84    4        3.8        0.1
  309   1   1  -5 44.986  89.971   0.459    2.83    4       19.7        3.0
  310   3   6  -4 44.997  89.995   0.459    2.83    4       55.7       23.7


  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   0   2   0   6.995  13.99   6.325        632.8     81.0     81.9     5.6
    2   1   0   0   8.028  16.056  5.51551      163.2     20.9     21.1     5.6
    3   1   1   0   8.763  17.527  5.05584      235.3     30.1     30.4     5.6
    4   0   1   1   9.164  18.327  4.83685        8.5      1.1      1.1     5.6
    5   1   1  -1  10.289  20.579  4.31237       97.3     12.5     12.6     5.6
    6   1   2   0  10.679  21.357  4.15698      347.6     44.5     44.8     5.6
    7   1   2  -1  11.972  23.944  3.71338      519.6     66.5     66.8     5.6
    8   1   3   0  13.294  26.588  3.34986      262.2     33.6     33.7     5.6
    9   0   3   1  13.566  27.133  3.28378      722.0     92.4     92.7     5.6
   10   1   1   1  13.914  27.828  3.20324      304.6     39.0     39.1     5.6
   11   0   4   0  14.097  28.194  3.1625       130.2     16.7     16.7     5.6
   12   1   3  -1  14.367  28.734  3.10436      363.4     46.5     46.6     5.6
   13   1   2   1  15.223  30.447  2.93349      781.3    100.0    100.0     5.6
   14   2   1  -1  16.16   32.319  2.76768      693.9     88.8     88.7     5.6
   15   1   4   0  16.306  32.612  2.74351      174.1     22.3     22.2     5.6
   16   1   0  -2  16.451  32.902  2.71998      360.3     46.1     46.0     5.6
   17   1   1  -2  16.838  33.676  2.65921      146.8     18.8     18.7     5.7
   18   0   0   2  17.116  34.231  2.6173       189.0     24.2     24.1     5.7
   19   1   3   1  17.205  34.409  2.6042        51.1      6.5      6.5     5.7
   20   2   2  -1  17.315  34.63   2.58808      153.2     19.6     19.5     5.7
   21   0   1   2  17.49   34.98   2.56302       21.4      2.7      2.7     5.7
   22   2   2   0  17.741  35.481  2.52792       11.1      1.4      1.4     5.7
   23   1   2  -2  17.955  35.91   2.49873       16.9      2.2      2.2     5.7
   24   2   3  -1  19.105  38.209  2.35349       97.9     12.5     12.4     5.7
   25   2   3   0  19.496  38.993  2.30798        9.5      1.2      1.2     5.7
   26   1   5   0  19.57   39.14   2.29961       79.8     10.2     10.1     5.7
   27   2   0  -2  19.624  39.248  2.29357       71.5      9.2      9.1     5.7
   28   0   5   1  19.764  39.529  2.27789       39.1      5.0      5.0     5.7
   29   2   1  -2  19.957  39.914  2.25678       73.2      9.4      9.3     5.7
   30   1   5  -1  20.346  40.693  2.21538      221.7     28.4     28.1     5.7
   31   2   2  -2  20.931  41.862  2.15619       89.9     11.5     11.4     5.7
   32   2   1   1  21.074  42.149  2.14216       29.3      3.8      3.7     5.7
   33   1   0   2  21.307  42.615  2.11982      125.1     16.0     15.8     5.7
   34   2   4  -1  21.395  42.79   2.11155       11.2      1.4      1.4     5.7
   35   0   6   0  21.429  42.858  2.10833       64.4      8.2      8.1     5.7
   36   2   4   0  21.752  43.505  2.07849      117.9     15.1     14.9     5.7
   37   1   4  -2  21.933  43.867  2.06218       36.5      4.7      4.6     5.7
   38   2   2   1  22.008  44.015  2.05557       17.0      2.2      2.2     5.7
   39   2   3  -2  22.477  44.954  2.01481        9.9      1.3      1.2     5.7
   40   1   2   2  22.534  45.069  2.00994      164.8     21.1     20.8     5.7
   41   1   6   0  23.025  46.05   1.96936       98.7     12.6     12.4     5.7
   42   0   6   1  23.196  46.391  1.95567        7.9      1.0      1.0     5.7
   43   2   3   1  23.497  46.994  1.93199      156.1     20.0     19.7     5.7
   44   3   1  -1  23.735  47.471  1.91367        9.1      1.2      1.1     5.7
   45   2   5  -1  24.078  48.156  1.88805       11.7      1.5      1.5     5.7
   46   2   4  -2  24.511  49.022  1.85669      137.5     17.6     17.3     5.7
   47   1   5  -2  24.57   49.14   1.85251      104.5     13.4     13.1     5.7
   48   3   0   0  24.77   49.539  1.8385         8.9      1.1      1.1     5.7
   49   1   1  -3  25.045  50.091  1.81955      149.0     19.1     18.7     5.7
   50   1   6   1  25.666  51.332  1.77842      145.5     18.6     18.2     5.8
   51   1   2  -3  25.867  51.733  1.76558       88.0     11.3     11.0     5.8
   52   3   3  -1  25.964  51.929  1.75938      170.7     21.9     21.4     5.8
   53   3   2  -2  26.509  53.019  1.72576       44.6      5.7      5.6     5.8
   54   0   7   1  26.803  53.606  1.70821       49.3      6.3      6.2     5.8
   55   2   6  -1  27.079  54.159  1.69208       56.3      7.2      7.0     5.8
   56   3   3   0  27.198  54.396  1.68528      165.7     21.2     20.7     5.8
   57   0   2   3  27.255  54.509  1.68204      108.9     13.9     13.6     5.8
   58   2   6   0  27.38   54.76   1.67493      122.2     15.6     15.2     5.8
   59   1   6  -2  27.533  55.065  1.66636       61.4      7.9      7.6     5.8
   60   3   4  -1  27.808  55.616  1.65114       39.0      5.0      4.9     5.8
   61   0   6   2  27.979  55.957  1.64189       93.7     12.0     11.7     5.8
   62   1   5   2  28.298  56.596  1.62486        8.5      1.1      1.1     5.8
   63   0   3   3  28.539  57.078  1.61228      170.4     21.8     21.2     5.8
   64   2   2   2  28.747  57.493  1.60162       20.9      2.7      2.6     5.8
   65   3   4   0  28.988  57.976  1.58943       76.2      9.7      9.5     5.8
   66   1   7   1  29.051  58.103  1.58627       14.6      1.9      1.8     5.8
   67   0   8   0  29.152  58.305  1.58125       35.4      4.5      4.4     5.8
   68   3   1   1  29.319  58.638  1.57305       42.7      5.5      5.3     5.8
   69   3   4  -2  29.582  59.165  1.5603       126.8     16.2     15.7     5.8
   70   2   6  -2  29.753  59.505  1.55218       48.0      6.1      5.9     5.8
   71   3   5  -1  30.066  60.133  1.53747       23.6      3.0      2.9     5.8
   72   2   7  -1  30.358  60.716  1.52409       55.3      7.1      6.8     5.8
   73   1   1   3  30.459  60.919  1.51951       52.9      6.8      6.5     5.8
   74   3   1  -3  30.493  60.986  1.518         29.4      3.8      3.6     5.8
   75   2   7   0  30.638  61.275  1.51152        9.2      1.2      1.1     5.8
   76   1   7  -2  30.78   61.56   1.50521       22.8      2.9      2.8     5.8
   77   1   6   2  31.017  62.033  1.49486       28.5      3.6      3.5     5.8
   78   0   7   2  31.196  62.393  1.4871        27.0      3.5      3.3     5.8
   79   3   3   1  31.27   62.541  1.48394       31.5      4.0      3.9     5.8
   80   2   4   2  31.679  63.358  1.46675      166.7     21.3     20.5     5.9
   81   1   3   3  32.37   64.74   1.43874        8.1      1.0      1.0     5.9
   82   0   5   3  32.43   64.859  1.43639       67.5      8.6      8.3     5.9
   83   4   0  -2  32.898  65.795  1.4182        20.5      2.6      2.5     5.9
   84   4   2  -1  33.005  66.01   1.41411       30.6      3.9      3.8     5.9
   85   4   1  -2  33.13   66.26   1.40937       12.4      1.6      1.5     5.9
   86   2   7   1  33.664  67.328  1.38959       23.6      3.0      2.9     5.9
   87   2   5   2  33.781  67.563  1.38533       48.8      6.2      6.0     5.9
   88   4   2  -2  33.823  67.645  1.38384       12.9      1.7      1.6     5.9
   89   4   0   0  33.961  67.922  1.37888       51.2      6.6      6.3     5.9
   90   1   0  -4  34.088  68.176  1.37436      101.2     13.0     12.4     5.9
   91   4   3  -1  34.158  68.315  1.3719        26.0      3.3      3.2     5.9
   92   1   8  -2  34.296  68.592  1.36703      127.7     16.3     15.6     5.9
   93   0   9   1  34.572  69.143  1.35747       11.3      1.4      1.4     5.9
   94   0   8   2  34.69   69.38   1.35343       27.7      3.6      3.4     5.9
   95   2   1  -4  34.726  69.452  1.3522         9.8      1.3      1.2     5.9
   96   4   2   0  34.872  69.745  1.34723       27.9      3.6      3.4     5.9
   97   2   6  -3  34.977  69.955  1.3437       126.8     16.2     15.4     5.9
   98   2   2  -4  35.403  70.807  1.3296        12.4      1.6      1.5     5.9
   99   0   0   4  36.058  72.116  1.30865       39.7      5.1      4.8     5.9
  100   2   6   2  36.268  72.537  1.3021        38.1      4.9      4.6     5.9
  101   1   9   1  36.538  73.076  1.29381       86.1     11.0     10.4     6.0
  102   3   7   0  36.704  73.408  1.28879       29.6      3.8      3.6     6.0
  103   0   2   4  36.947  73.893  1.28151        9.9      1.3      1.2     6.0
  104   3   7  -2  37.232  74.463  1.27311       12.4      1.6      1.5     6.0
  105   3   6   1  37.438  74.877  1.2671        25.5      3.3      3.1     6.0
  106   2   9  -1  37.707  75.414  1.25941       83.1     10.6     10.0     6.0
  107   2   7  -3  37.869  75.738  1.25482       14.5      1.9      1.8     6.0
  108   2   4  -4  38.064  76.127  1.24937       19.5      2.5      2.3     6.0
  109   2   3   3  38.294  76.589  1.24299       20.8      2.7      2.5     6.0
  110   4   3  -3  38.34   76.679  1.24175       54.1      6.9      6.5     6.0
  111   3   6  -3  38.484  76.969  1.23779       19.3      2.5      2.3     6.0
  112   2   7   2  39.123  78.247  1.22074        8.8      1.1      1.1     6.0
  113   3   3  -4  39.222  78.445  1.21816        8.1      1.0      1.0     6.0
  114   3   7   1  40.266  80.532  1.19176       13.6      1.7      1.6     6.1
  115   4   3   1  40.334  80.669  1.19009       73.9      9.5      8.8     6.1
  116   1  10   1  40.681  81.361  1.1817        34.2      4.4      4.1     6.1
  117   2   9   1  40.74   81.48   1.18028       62.7      8.0      7.5     6.1
  118   4   6  -2  40.888  81.776  1.17675       11.9      1.5      1.4     6.1
  119   3   7  -3  41.292  82.584  1.16728       51.8      6.6      6.1     6.1
  120   4   5  -3  41.792  83.583  1.15584       52.5      6.7      6.2     6.1
  121   4   6   0  41.874  83.748  1.15399        8.6      1.1      1.0     6.1
  122   1   6  -4  41.992  83.985  1.15134       12.7      1.6      1.5     6.1
  123   2  10   0  42.061  84.122  1.1498        27.7      3.5      3.3     6.1
  124   1  10  -2  42.187  84.373  1.14702       19.0      2.4      2.2     6.1
  125   2   6  -4  42.376  84.753  1.14285       41.4      5.3      4.9     6.1
  126   0  10   2  42.556  85.112  1.13895       29.6      3.8      3.5     6.1
  127   3   9  -1  42.628  85.255  1.1374        13.8      1.8      1.6     6.1
  128   5   2  -1  42.665  85.33   1.1366        23.1      3.0      2.7     6.1
  129   4   7  -1  42.91   85.821  1.13134        8.6      1.1      1.0     6.1
  130   4   2  -4  43.05   86.1    1.12839       12.2      1.6      1.4     6.1
  131   3   6   2  43.475  86.95   1.11954       12.1      1.5      1.4     6.1
  132   3   9   0  43.617  87.234  1.11662       17.7      2.3      2.1     6.2
  133   1   4   4  43.689  87.378  1.11515       59.9      7.7      7.0     6.2
  134   5   3  -1  43.729  87.458  1.11433       70.6      9.0      8.3     6.2
  135   0   6   4  43.85   87.7    1.11188       11.4      1.5      1.3     6.2
  136   4   3  -4  44.114  88.227  1.10659        9.2      1.2      1.1     6.2
  137   5   0   0  44.29   88.579  1.1031        20.4      2.6      2.4     6.2
  138   5   1   0  44.502  89.004  1.09893       11.1      1.4      1.3     6.2
  139   2   1  -5  44.625  89.251  1.09653       20.0      2.6      2.3     6.2
  140   2   9  -3  44.74   89.481  1.09431       23.3      3.0      2.7     6.2
  141   3   6  -4  44.997  89.995  1.08939       26.7      3.4      3.1     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)