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       ***
                  ***********************
SILICATE_BA_TI

1

BaTiSi(2)O(7)


Monoclinic  P 2(1)/n  Z = 4

R =0.0418

8 .5 .18

Ref.Str.:

         A. Viani, A. Palermo, S. Zanardi, N. Demitri et al. (2015)

         * Acta Crist., B71, N2

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   7.9836   alpha =   90.0 
             b =  10.0084   beta  =  100.32
             c =   7.4795   gamma =   90.0 

    Unit cell volume (cub. angs.) =   587.96

    Molar volume ( cub.cm/mol.) =    88.54

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

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

   1 0.0043  0.2638  0.4945   0.0    Ba    = 1.00
   2 0.6409  0.0039  0.3516   0.0    Ti    = 1.00
   3 0.2972  0.5189  0.2522   0.0    Si    = 1.00
   4 0.4759  0.2726  0.4813   0.0    Si    = 1.00
   5 0.6269  0.214   0.3921   0.0    O     = 1.00
   6 0.6027  0.8073  0.3744   0.0    O     = 1.00
   7 0.3896  0.3781  0.3347   0.0    O     = 1.00
   8 0.7128  0.0017  0.1594   0.0    O     = 1.00
   9 0.3706  0.6453  0.3746   0.0    O     = 1.00
  10 0.3325  0.4778  0.0482   0.0    O     = 1.00
  11 0.1007  0.4691  0.2287   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0043     0.2638     0.4945
     2       2     0.6409     0.0039     0.3516
     3       3     0.2972     0.5189     0.2522
     4       4     0.4759     0.2726     0.4813
     5       5     0.6269     0.214      0.3921
     6       6     0.6027     0.8073     0.3744
     7       7     0.3896     0.3781     0.3347
     8       8     0.7128     0.0017     0.1594
     9       9     0.3706     0.6453     0.3746
    10      10     0.3325     0.4778     0.0482
    11      11     0.1007     0.4691     0.2287
    12       1     0.9957     0.7362     0.5055
    13       2     0.3591     0.9961     0.6484
    14       3     0.7028     0.4811     0.7478
    15       4     0.5241     0.7274     0.5187
    16       5     0.3731     0.786      0.6079
    17       6     0.3973     0.1927     0.6256
    18       7     0.6104     0.6219     0.6653
    19       8     0.2872     0.9983     0.8406
    20       9     0.6294     0.3547     0.6254
    21      10     0.6675     0.5222     0.9518
    22      11     0.8993     0.5309     0.7713
    23       1     0.5043     0.2362     0.9945
    24       2     0.1409     0.4961     0.8516
    25       3     0.7972     0.9811     0.7522
    26       4     0.9759     0.2274     0.9813
    27       5     0.1269     0.286      0.8921
    28       6     0.1027     0.6927     0.8744
    29       7     0.8896     0.1219     0.8347
    30       8     0.2128     0.4983     0.6594
    31       9     0.8706     0.8547     0.8746
    32      10     0.8325     0.0222     0.5482
    33      11     0.6007     0.0309     0.7287
    34       1     0.4957     0.7638     0.0055
    35       2     0.8591     0.5039     0.1484
    36       3     0.2028     0.0189     0.2478
    37       4     0.0241     0.7726     0.0187
    38       5     0.8731     0.714      0.1079
    39       6     0.8973     0.3073     0.1256
    40       7     0.1104     0.8781     0.1653
    41       8     0.7872     0.5017     0.3406
    42       9     0.1294     0.1453     0.1254
    43      10     0.1675     0.9778     0.4518
    44      11     0.3993     0.9691     0.2713


X-ray density (g/cm cub.)   =      3.99

MU (1/cm) =     677.338    Mass attenuation coefficient (cm**2/g) =    169.713

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

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

    1    Ba                  3.288       10
                                                 3.0143       5
                                                 3.0521      11
                                                 3.1952       6
                                                 2.9679       5
                                                 3.1882       7
                                                 3.0108       8
                                                 2.8436      10
                                                 2.7727       6
                                                 3.0469       8
                                                 3.1846      10
    2    Ti                  2.568        5
                                                 2.1303       5
                                                 2.0031       6
                                                 1.6408       8
                                                 1.9312      10
                                                 1.9461      11
    3    Si                  2.1          4
                                                 1.6576       7
                                                 1.6092       9
                                                 1.6525      10
                                                 1.6253      11
    4    Si                  2.1          4
                                                 1.5908       5
                                                 1.5878       7
                                                 1.5623       6
                                                 1.6927       9
    5    O                   3.264        8
                                                 2.4858       7
                                                 2.9055       8
                                                 2.7573       6
                                                 2.2396       9
                                                 2.6562      10
                                                 3.151       11
                                                 3.2022       8
                                                 3.0883      11
    6    O                   3.264        6
                                                 2.766        8
                                                 2.4624       9
                                                 2.7573       5
                                                 2.8518       7
                                                 2.971       10
                                                 2.3249      11
    7    O                   3.264        7
                                                 2.4858       5
                                                 2.6981       9
                                                 2.3335      10
                                                 2.4744      11
                                                 2.8518       6
                                                 2.6374       9
                                                 3.2505       8
    8    O                   3.264        8
                                                 2.9055       5
                                                 2.766        6
                                                 3.2505       7
                                                 3.0415       9
                                                 2.9011      10
                                                 3.1986      11
                                                 3.2022       5
                                                 2.7967      11
    9    O                   3.264        7
                                                 2.4624       6
                                                 2.6981       7
                                                 2.932       10
                                                 2.8462      11
                                                 2.2396       5
                                                 2.6374       7
                                                 3.0415       8
   10    O                   3.264        7
                                                 2.3335       7
                                                 2.932        9
                                                 2.4799      11
                                                 2.926       10
                                                 2.6562       5
                                                 2.971        6
                                                 2.9011       8
   11    O                   3.264        8
                                                 2.4744       7
                                                 2.8462       9
                                                 2.4799      10
                                                 3.151        5
                                                 3.1986       8
                                                 3.0883       5
                                                 2.3249       6
                                                 2.7967       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   1   0  7.161  14.323   0.081  125.73    4       46.8      319.3
    2   0   1   1  7.465  14.931   0.084  115.52    4       27.6      101.5
    3   1   0  -1  7.469  14.938   0.084  115.41    2       71.2      338.5
    4   1   1  -1  8.689  17.377   0.098   84.7     4        5.2        2.6
    5   0   2   0  8.855  17.709   0.1     81.48    2       87.6      361.5
    6   1   0   1  8.96   17.919   0.101   79.53    2       83.1      317.7
    7   1   1   1 10.004  20.008   0.113   63.36    4        7.9        4.6
    8   1   2   0 10.516  21.032   0.118   57.13    4        4.6        1.4
    9   0   2   1 10.728  21.456   0.121   54.81    4       11.2        8.0
   10   2   0   0 11.311  22.623   0.127   49.09    2      163.1      755.8
   11   1   2  -1 11.623  23.246   0.131   46.39    4      143.9     1112.0
   12   0   0   2 12.085  24.169   0.136   42.75    2      144.2      514.6
   13   2   1   0 12.163  24.327   0.137   42.18    4        8.4        3.4
   14   1   2   1 12.648  25.297   0.142   38.85    4      119.3      640.0
   15   2   1  -1 12.655  25.31    0.142   38.81    4      141.0      892.8
   16   0   1   2 12.889  25.777   0.145   37.34    4       16.6       11.9
   17   1   1  -2 13.183  26.367   0.148   35.6     4       61.8      157.5
   18   2   2   0 14.438  28.876   0.162   29.35    4      300.2     3061.3
   19   2   1   1 14.502  29.005   0.163   29.07    4       79.7      213.6
   20   1   3   0 14.528  29.056   0.163   28.96    4       14.2        6.8
   21   0   3   1 14.685  29.371   0.165   28.3     4      113.3      420.3
   22   2   2  -1 14.859  29.719   0.166   27.6     4       29.7       28.3
   23   1   1   2 14.97   29.941   0.168   27.16    4       30.5       29.2
   24   0   2   2 15.061  30.123   0.169   26.81    4      297.0     2736.9
   25   2   0  -2 15.069  30.137   0.169   26.78    2      188.9      553.0
   26   1   2  -2 15.318  30.635   0.171   25.86    4        0.3        0.0
   27   1   3  -1 15.365  30.73    0.172   25.69    4       11.5        3.9
   28   2   1  -2 15.731  31.463   0.176   24.42    4       19.9       11.2
   29   1   3   1 16.171  32.342   0.181   23.01    4       18.4        9.0
   30   2   2   1 16.48   32.961   0.184   22.08    4       13.2        4.4
   31   1   2   2 16.899  33.798   0.189   20.91    4        8.9        1.9
   32   3   0  -1 17.102  34.205   0.191   20.37    2      190.7      428.6
   33   2   2  -2 17.585  35.171   0.196   19.17    4      204.8      930.6
   34   2   3   0 17.635  35.27    0.197   19.05    4        3.3        0.2
   35   3   1  -1 17.697  35.394   0.197   18.91    4       31.9       22.3
   36   3   1   0 17.705  35.409   0.197   18.89    4        4.4        0.4
   37   0   4   0 17.93   35.86    0.2     18.37    2      329.6     1154.7
   38   2   3  -1 17.989  35.979   0.2     18.24    4       33.9       24.3
   39   2   0   2 18.148  36.296   0.202   17.89    2      291.9      882.0
   40   0   3   2 18.16   36.32    0.202   17.87    4       25.5       13.5
   41   1   0  -3 18.166  36.332   0.202   17.85    2      295.4      901.3
   42   1   3  -2 18.378  36.755   0.205   17.41    4       32.5       21.2
   43   2   1   2 18.714  37.428   0.208   16.72    4       17.4        5.8
   44   1   1  -3 18.731  37.463   0.208   16.69    4       12.4        2.9
   45   1   4   0 18.85   37.701   0.21    16.46    4       12.9        3.2
   46   0   1   3 18.864  37.729   0.21    16.43    4       34.0       22.0
   47   0   4   1 18.975  37.951   0.211   16.22    4        4.9        0.5
   48   3   0   1 19.237  38.474   0.214   15.74    2      167.3      254.8
   49   2   3   1 19.379  38.757   0.215   15.48    4       68.0       82.8
   50   3   2  -1 19.386  38.772   0.215   15.47    4      144.1      371.7
   51   3   2   0 19.393  38.786   0.216   15.46    4       20.1        7.2
   52   1   4  -1 19.522  39.044   0.217   15.23    4      159.7      449.4
   53   1   3   2 19.744  39.487   0.219   14.86    4       87.7      132.3
   54   3   1  -2 19.755  39.51    0.219   14.84    4       46.7       37.5
   55   3   1   1 19.776  39.552   0.22    14.8     4       29.5       14.9
   56   1   4   1 20.182  40.364   0.224   14.15    4       82.8      112.2
   57   1   0   3 20.204  40.407   0.224   14.11    2      160.7      210.8
   58   2   2   2 20.33   40.661   0.226   13.92    4      142.7      328.0
   59   1   2  -3 20.347  40.693   0.226   13.89    4       64.3       66.5
   60   2   3  -2 20.347  40.694   0.226   13.89    4       31.4       15.9
   61   2   1  -3 20.351  40.702   0.226   13.89    4       87.4      122.9
   62   0   2   3 20.471  40.942   0.227   13.71    4        0.5        0.0
   63   1   1   3 20.722  41.444   0.23    13.34    4        3.1        0.2
   64   3   2  -2 21.305  42.61    0.236   12.53    4       26.4       10.1
   65   3   2   1 21.325  42.65    0.236   12.51    4      139.7      282.3
   66   2   4   0 21.409  42.819   0.237   12.4     4      119.9      206.1
   67   2   4  -1 21.711  43.422   0.24    12.01    4        7.7        0.8
   68   0   4   2 21.857  43.715   0.242   11.83    4      137.1      257.5
   69   2   2  -3 21.866  43.732   0.242   11.82    4        6.0        0.5
   70   3   3  -1 21.956  43.911   0.243   11.72    4       37.1       18.7
   71   3   3   0 21.962  43.924   0.243   11.71    4       59.1       47.3
   72   1   4  -2 22.044  44.088   0.244   11.61    4        8.3        0.9
   73   1   2   3 22.217  44.433   0.245   11.41    4      135.3      241.6
   74   2   3   2 22.813  45.625   0.252   10.75    4        7.9        0.8
   75   1   3  -3 22.828  45.655   0.252   10.73    4       26.4        8.6
   76   2   4   1 22.911  45.823   0.253   10.64    4       11.7        1.7
   77   0   3   3 22.941  45.882   0.253   10.61    4       16.8        3.5
   78   3   0  -3 22.952  45.905   0.253   10.6     2       54.6       18.3
   79   4   0   0 23.097  46.193   0.255   10.45    2       62.3       23.5
   80   1   4   2 23.231  46.462   0.256   10.31    4        5.0        0.3
   81   4   1  -1 23.268  46.536   0.256   10.28    4       14.3        2.4
   82   1   5   0 23.398  46.796   0.258   10.15    4      117.2      161.2
   83   3   1  -3 23.421  46.842   0.258   10.12    4       30.7       11.0
   84   3   1   2 23.452  46.904   0.258   10.09    4       80.3       75.4
   85   0   5   1 23.503  47.006   0.259   10.04    4       15.2        2.7
   86   4   1   0 23.563  47.126   0.259    9.99    4       20.1        4.7
   87   3   3  -2 23.705  47.411   0.261    9.85    4        1.3        0.0
   88   3   3   1 23.723  47.447   0.261    9.83    4       12.6        1.8
   89   2   4  -2 23.762  47.524   0.262    9.8     4      109.2      135.1
   90   1   5  -1 23.965  47.93    0.264    9.61    4        0.6        0.0
   91   2   1   3 23.973  47.946   0.264    9.6     4       13.7        2.1
   92   4   0  -2 24.219  48.438   0.266    9.38    2      210.9      241.4
   93   2   3  -3 24.222  48.445   0.266    9.38    4       49.3       26.4
   94   1   5   1 24.528  49.056   0.269    9.12    4       13.9        2.0
   95   1   3   3 24.546  49.093   0.27     9.1     4        0.9        0.0
   96   4   2  -1 24.64   49.28    0.271    9.02    4       17.1        3.0
   97   4   1  -2 24.67   49.339   0.271    9.0     4       22.0        5.0
   98   0   0   4 24.754  49.507   0.272    8.93    2      121.6       76.4
   99   3   2  -3 24.787  49.574   0.272    8.9     4      172.1      305.2
  100   1   1  -4 24.816  49.632   0.272    8.88    4        8.2        0.7
  101   3   2   2 24.816  49.632   0.272    8.88    4        0.0        0.0
  102   4   2   0 24.923  49.846   0.274    8.79    4      199.0      402.8
  103   0   1   4 25.197  50.394   0.276    8.58    4       33.2       10.9
  104   3   4  -1 25.198  50.395   0.276    8.58    4      164.5      268.6
  105   3   4   0 25.203  50.407   0.276    8.57    4       25.1        6.2
  106   2   2   3 25.316  50.633   0.278    8.48    4        7.9        0.6
  107   2   0  -4 25.428  50.856   0.279    8.4     2      150.9      110.6
  108   4   1   1 25.51   51.021   0.28     8.34    4      127.4      156.7
  109   2   5   0 25.589  51.179   0.28     8.28    4       26.8        6.9
  110   2   5  -1 25.853  51.707   0.283    8.09    4      154.6      223.7
  111   2   1  -4 25.863  51.726   0.283    8.08    4       30.3        8.6
  112   2   4   2 25.972  51.945   0.284    8.0     4      287.0      762.8
  113   0   5   2 25.981  51.963   0.284    8.0     4       29.4        8.0
  114   1   4  -3 25.986  51.972   0.284    7.99    4      194.2      348.9
  115   4   2  -2 25.986  51.972   0.284    7.99    4      147.1      200.1
  116   0   4   3 26.089  52.178   0.285    7.92    4        4.3        0.2
  117   1   2  -4 26.127  52.254   0.286    7.9     4       22.0        4.4
  118   1   5  -2 26.146  52.291   0.286    7.88    4        7.7        0.5
  119   0   2   4 26.495  52.989   0.29     7.65    4      150.6      200.7
  120   3   4  -2 26.786  53.572   0.293    7.46    4       33.8        9.9
  121   4   2   1 26.797  53.594   0.293    7.45    4        2.9        0.1
  122   3   4   1 26.803  53.605   0.293    7.45    4       79.0       53.8
  123   4   3  -1 26.81   53.621   0.293    7.45    4       85.7       63.3
  124   2   5   1 26.912  53.825   0.294    7.38    4       16.4        2.3
  125   3   3  -3 26.949  53.897   0.294    7.36    4       22.5        4.3
  126   1   1   4 26.963  53.925   0.294    7.35    4       45.5       17.6
  127   3   3   2 26.976  53.953   0.294    7.34    4       20.4        3.5
  128   4   3   0 27.077  54.154   0.295    7.28    4        0.1        0.0
  129   2   2  -4 27.138  54.276   0.296    7.24    4      174.8      256.0
  130   1   5   2 27.197  54.393   0.297    7.21    4       53.3       23.7
  131   2   4  -3 27.26   54.52    0.297    7.17    4        6.1        0.3
  132   2   3   3 27.448  54.896   0.299    7.06    4       32.2        8.4
  133   0   6   0 27.502  55.004   0.3      7.03    2       23.7        2.3
  134   1   4   3 27.558  55.117   0.3      6.99    4       79.2       50.8
  135   4   1  -3 27.575  55.15    0.3      6.98    4        5.9        0.3
  136   2   5  -2 27.672  55.343   0.301    6.93    4       21.0        3.5
  137   3   0   3 27.853  55.707   0.303    6.83    2       38.8        5.9
  138   4   3  -2 28.082  56.165   0.306    6.7     4        1.6        0.0
  139   1   6   0 28.169  56.339   0.306    6.65    4       12.5        1.2
  140   1   2   4 28.203  56.406   0.307    6.64    4       10.8        0.9
  141   1   3  -4 28.216  56.432   0.307    6.63    4       36.5       10.2
  142   3   1  -4 28.225  56.449   0.307    6.62    4       96.5       71.3
  143   0   6   1 28.261  56.523   0.307    6.6     4       11.2        1.0
  144   3   1   3 28.262  56.524   0.307    6.6     4        7.3        0.4
  145   4   0   2 28.463  56.927   0.309    6.5     2      164.6      101.9
  146   0   3   4 28.565  57.13    0.31     6.45    4       51.5       19.8
  147   1   6  -1 28.668  57.335   0.311    6.39    4      114.2       96.5
  148   4   2  -3 28.798  57.596   0.313    6.33    4       21.3        3.3
  149   4   3   1 28.853  57.706   0.313    6.3     4       67.8       33.5
  150   5   0  -1 28.863  57.725   0.313    6.3     2      149.0       80.9
  151   4   1   2 28.866  57.733   0.313    6.3     4       14.3        1.5
  152   3   5  -1 28.968  57.936   0.314    6.25    4       14.6        1.5
  153   3   5   0 28.973  57.946   0.314    6.24    4        7.4        0.4
  154   1   6   1 29.166  58.331   0.316    6.15    4      138.7      136.9
  155   2   3  -4 29.178  58.355   0.316    6.15    4       17.5        2.2
  156   5   1  -1 29.262  58.524   0.317    6.11    4       60.2       25.6
  157   3   2  -4 29.43   58.86    0.319    6.03    4       10.1        0.7
  158   3   2   3 29.466  58.933   0.319    6.01    4      141.6      139.5
  159   2   0   4 29.55   59.099   0.32     5.97    2      172.9      103.3
  160   4   4  -1 29.662  59.323   0.321    5.92    4       28.4        5.5
  161   2   5   2 29.675  59.35    0.321    5.92    4       49.3       16.6
  162   1   5  -3 29.687  59.374   0.321    5.91    4       17.1        2.0
  163   5   1   0 29.759  59.518   0.322    5.88    4       38.6       10.1
  164   0   5   3 29.781  59.563   0.322    5.87    4      139.0      131.2
  165   3   4  -3 29.791  59.582   0.323    5.86    4       85.5       49.6
  166   3   4   2 29.817  59.634   0.323    5.85    4       35.7        8.6
  167   4   4   0 29.911  59.822   0.324    5.81    4      132.1      117.4
  168   2   1   4 29.943  59.887   0.324    5.8     4       37.9        9.6
  169   4   2   2 30.055  60.111   0.325    5.75    4      179.3      213.9
  170   2   6   0 30.113  60.226   0.326    5.73    4      191.7      243.4
  171   1   3   4 30.196  60.392   0.326    5.69    4       71.3       33.5
  172   5   1  -2 30.225  60.451   0.327    5.68    4       99.6       65.2
  173   2   4   3 30.26   60.519   0.327    5.66    4       58.5       22.4
  174   2   6  -1 30.35   60.7     0.328    5.63    4       24.1        3.8
  175   3   5  -2 30.422  60.844   0.329    5.6     4        4.5        0.1
  176   3   5   1 30.437  60.874   0.329    5.59    4       15.6        1.6
  177   5   2  -1 30.441  60.883   0.329    5.59    4      133.6      115.5
  178   0   6   2 30.466  60.931   0.329    5.58    4      188.2      228.5
  179   1   6  -2 30.614  61.227   0.331    5.52    4       37.4        8.9
  180   4   3  -3 30.766  61.533   0.332    5.46    4       95.1       57.1
  181   4   4  -2 30.857  61.714   0.333    5.42    4      162.3      165.3
  182   2   5  -3 30.86   61.719   0.333    5.42    4      132.0      109.3
  183   5   2   0 30.927  61.854   0.334    5.4     4        5.7        0.2
  184   1   4  -4 30.983  61.966   0.334    5.37    4       16.2        1.6
  185   1   0  -5 30.994  61.987   0.334    5.37    2       28.8        2.6
  186   2   2   4 31.107  62.214   0.335    5.33    4      175.6      190.1
  187   1   5   3 31.136  62.271   0.336    5.32    4       38.2        9.0
  188   5   0   1 31.293  62.586   0.337    5.26    2      204.2      126.8
  189   2   6   1 31.308  62.616   0.337    5.25    4       30.0        5.5
  190   0   4   4 31.313  62.625   0.337    5.25    4      158.0      151.7
  191   4   0  -4 31.329  62.658   0.338    5.24    2      252.8      193.9
  192   3   3  -4 31.374  62.748   0.338    5.23    4       57.0       19.6
  193   1   1  -5 31.377  62.754   0.338    5.23    4       24.8        3.7
  194   5   2  -2 31.383  62.765   0.338    5.22    4       20.3        2.5
  195   3   3   3 31.409  62.819   0.338    5.21    4       27.5        4.6
  196   1   6   2 31.567  63.134   0.34     5.16    4       24.0        3.4
  197   4   4   1 31.585  63.17    0.34     5.15    4       12.0        0.9
  198   5   1   1 31.674  63.348   0.341    5.12    4       52.8       16.5
  199   4   1  -4 31.71   63.42    0.341    5.11    4       42.3       10.5
  200   2   4  -4 31.893  63.786   0.343    5.04    4      164.8      158.5
  201   0   1   5 31.939  63.879   0.343    5.03    4       20.4        2.4
  202   4   3   2 31.977  63.954   0.344    5.01    4       27.4        4.4
  203   2   6  -2 32.001  64.002   0.344    5.01    4      158.4      145.4
  204   2   1  -5 32.047  64.094   0.344    4.99    4       44.7       11.5
  205   5   0  -3 32.195  64.391   0.346    4.94    2       41.4        4.9
  206   5   3  -1 32.35   64.7     0.347    4.89    4       28.6        4.6
  207   1   2  -5 32.511  65.021   0.349    4.84    4      221.1      273.5
  208   5   1  -3 32.571  65.141   0.349    4.82    4       30.6        5.2
  209   5   2   1 32.803  65.605   0.352    4.75    4       81.6       36.6
  210   5   3   0 32.819  65.639   0.352    4.74    4       73.2       29.4
  211   4   2  -4 32.837  65.675   0.352    4.73    4      148.3      120.5
  212   1   4   4 32.862  65.723   0.352    4.73    4       24.4        3.2
  213   2   3   4 32.994  65.988   0.353    4.69    4       40.8        9.0
  214   0   2   5 33.063  66.126   0.354    4.67    4        4.4        0.1
  215   4   5  -1 33.099  66.198   0.354    4.65    4       82.6       36.7
  216   2   2  -5 33.168  66.337   0.355    4.63    4       10.5        0.6
  217   3   6  -1 33.194  66.387   0.355    4.63    4       63.0       21.3
  218   3   6   0 33.198  66.397   0.355    4.63    4       36.5        7.1
  219   1   7   0 33.202  66.405   0.355    4.62    4       59.2       18.7
  220   3   5  -3 33.221  66.441   0.356    4.62    4       75.8       30.7
  221   3   5   2 33.245  66.49    0.356    4.61    4       89.9       43.2
  222   5   3  -2 33.261  66.522   0.356    4.61    4       38.4        7.9
  223   0   7   1 33.286  66.572   0.356    4.6     4      102.9       56.4
  224   1   0   5 33.333  66.666   0.357    4.59    2      219.6      127.9
  225   4   5   0 33.334  66.668   0.357    4.59    4        1.1        0.0
  226   4   1   3 33.371  66.743   0.357    4.57    4       45.2       10.8
  227   4   4  -3 33.407  66.813   0.357    4.56    4        2.2        0.0
  228   3   0  -5 33.543  67.086   0.359    4.53    2       86.5       19.6
  229   1   7  -1 33.656  67.312   0.36     4.49    4        4.5        0.1
  230   2   5   3 33.662  67.325   0.36     4.49    4       52.2       14.2
  231   5   2  -3 33.683  67.366   0.36     4.49    4      113.1       66.4
  232   1   1   5 33.701  67.403   0.36     4.48    4       13.4        0.9
  233   2   6   2 33.849  67.698   0.362    4.44    4       76.7       30.2
  234   1   6  -3 33.861  67.721   0.362    4.44    4       31.1        5.0
  235   3   1  -5 33.91   67.821   0.362    4.42    4       37.9        7.4
  236   0   6   3 33.948  67.897   0.362    4.41    4       32.2        5.3
  237   3   1   4 33.954  67.908   0.363    4.41    4       50.9       13.2
  238   3   4  -4 33.989  67.977   0.363    4.4     4        8.3        0.3
  239   3   4   3 34.022  68.045   0.363    4.39    4       71.3       25.8
  240   1   7   1 34.111  68.223   0.364    4.37    4       42.7        9.2
  241   4   5  -2 34.227  68.453   0.365    4.34    4       13.5        0.9
  242   1   5  -4 34.346  68.692   0.366    4.31    4        9.0        0.4
  243   1   3  -5 34.356  68.713   0.366    4.3     4        3.0        0.0
  244   4   2   3 34.471  68.942   0.367    4.28    4       20.5        2.1
  245   3   6  -2 34.546  69.091   0.368    4.26    4       16.2        1.3
  246   3   6   1 34.56   69.12    0.368    4.25    4      103.4       52.6
  247   4   4   2 34.568  69.135   0.368    4.25    4      128.7       81.4
  248   5   3   1 34.64   69.281   0.369    4.23    4       41.9        8.6
  249   0   5   4 34.659  69.318   0.369    4.23    4       33.0        5.3
  250   4   3  -4 34.674  69.349   0.369    4.22    4       19.1        1.8
  251   1   2   5 34.796  69.592   0.37     4.19    4       40.4        7.9
  252   5   1   2 34.878  69.755   0.371    4.17    4       12.2        0.7
  253   0   3   5 34.894  69.788   0.371    4.17    4       56.1       15.2
  254   4   5   1 34.918  69.835   0.372    4.16    4      183.3      161.9
  255   5   4  -1 34.926  69.853   0.372    4.16    4       74.6       26.8
  256   2   6  -3 34.955  69.911   0.372    4.16    4        2.5        0.0
  257   2   7   0 34.983  69.967   0.372    4.15    4       24.6        2.9
  258   2   3  -5 34.997  69.994   0.372    4.15    4       63.3       19.2
  259   3   2  -5 35.002  70.003   0.372    4.14    4       82.5       32.7
  260   3   2   4 35.044  70.089   0.373    4.13    4       30.3        4.4
  261   2   7  -1 35.203  70.405   0.374    4.1     4       43.6        9.0
  262   2   5  -4 35.211  70.421   0.374    4.09    4       45.4        9.8
  263   1   6   3 35.215  70.429   0.374    4.09    4       92.8       40.8
  264   0   7   2 35.309  70.619   0.375    4.07    4       36.1        6.2
  265   5   4   0 35.379  70.758   0.376    4.06    4       27.9        3.6
  266   1   7  -2 35.447  70.893   0.376    4.04    4       77.3       27.9
  267   5   3  -3 35.499  70.998   0.377    4.03    4       48.7       11.0
  268   2   4   4 35.547  71.095   0.377    4.02    4      123.8       71.3
  269   6   1  -1 35.732  71.464   0.379    3.98    4       11.1        0.6
  270   5   4  -2 35.805  71.611   0.38     3.96    4       16.3        1.2
  271   5   2   2 35.956  71.911   0.381    3.93    4        1.1        0.0
  272   6   0  -2 36.026  72.053   0.382    3.91    2      210.2      100.1
  273   6   0   0 36.045  72.09    0.382    3.91    2      170.1       65.5
  274   2   7   1 36.093  72.185   0.382    3.9     4      149.5      100.8
  275   1   5   4 36.135  72.271   0.383    3.89    4       21.7        2.1
  276   5   1  -4 36.158  72.316   0.383    3.89    4       76.2       26.1
  277   4   3   3 36.269  72.537   0.384    3.86    4      108.5       52.6
  278   1   7   2 36.334  72.669   0.385    3.85    4       40.7        7.4
  279   6   1  -2 36.382  72.765   0.385    3.84    4        7.5        0.3
  280   6   1   0 36.401  72.802   0.385    3.84    4        8.1        0.3
  281   2   1   5 36.578  73.157   0.387    3.8     4       57.6       14.6
  282   1   3   5 36.587  73.174   0.387    3.8     4       15.2        1.0
  283   4   5  -3 36.657  73.315   0.388    3.79    4       21.3        2.0
  284   2   7  -2 36.74   73.481   0.388    3.77    4       53.2       12.3
  285   3   3  -5 36.788  73.577   0.389    3.76    4       37.9        6.2
  286   6   2  -1 36.799  73.599   0.389    3.76    4       19.4        1.6
  287   3   3   4 36.83   73.661   0.389    3.75    4       28.5        3.5
  288   1   4  -5 36.866  73.733   0.389    3.75    4        1.0        0.0
  289   4   1  -5 36.881  73.761   0.39     3.74    4        2.1        0.0
  290   4   6  -1 37.071  74.141   0.391    3.71    4       10.3        0.5
  291   5   4   1 37.142  74.284   0.392    3.69    4      164.8      116.0
  292   4   4  -4 37.175  74.351   0.392    3.69    4      177.8      134.8
  293   3   6  -3 37.186  74.373   0.392    3.69    4      138.5       81.7
  294   3   6   2 37.21   74.419   0.393    3.68    4       11.9        0.6
  295   3   5  -4 37.217  74.434   0.393    3.68    4      113.3       54.6
  296   5   2  -4 37.221  74.442   0.393    3.68    4        8.2        0.3
  297   3   5   3 37.249  74.499   0.393    3.67    4        9.9        0.4
  298   4   6   0 37.294  74.589   0.393    3.67    4      173.5      127.7
  299   0   4   5 37.389  74.778   0.394    3.65    4       10.8        0.5
  300   6   2  -2 37.442  74.885   0.395    3.64    4      111.6       52.5
  301   6   2   0 37.461  74.922   0.395    3.64    4      108.0       49.0
  302   2   4  -5 37.489  74.978   0.395    3.63    4        4.7        0.1
  303   2   6   3 37.607  75.215   0.396    3.61    4       10.7        0.5
  304   2   2   5 37.636  75.273   0.396    3.61    4       26.0        2.8
  305   5   3   2 37.724  75.448   0.397    3.59    4       11.9        0.6
  306   4   5   2 37.775  75.549   0.398    3.58    4       16.9        1.2
  307   3   7  -1 37.863  75.727   0.398    3.57    4       39.3        6.4
  308   3   7   0 37.868  75.736   0.398    3.57    4       52.3       11.3
  309   4   2  -5 37.936  75.871   0.399    3.55    4        4.4        0.1
  310   5   4  -3 37.978  75.955   0.399    3.55    4       71.2       20.8
  311   0   8   0 38.003  76.007   0.4      3.54    2      195.6       78.5
  312   5   5  -1 38.121  76.242   0.401    3.52    4       49.9       10.1
  313   4   6  -2 38.147  76.294   0.401    3.52    4      122.2       60.9
  314   1   6  -4 38.261  76.522   0.402    3.5     4       13.1        0.7
  315   6   1  -3 38.326  76.652   0.403    3.49    4       25.6        2.6
  316   6   1   1 38.363  76.726   0.403    3.49    4       13.7        0.8
  317   2   7   2 38.484  76.969   0.404    3.47    4       24.7        2.5
  318   1   7  -3 38.495  76.991   0.404    3.46    4       19.7        1.6
  319   1   1  -6 38.525  77.05    0.404    3.46    4       68.3       18.7
  320   4   0   4 38.532  77.064   0.404    3.46    2      210.3       88.5
  321   6   3  -1 38.554  77.107   0.405    3.46    4       33.2        4.4
  322   5   5   0 38.559  77.118   0.405    3.46    4       26.4        2.8
  323   0   6   4 38.561  77.122   0.405    3.45    4      155.7       96.9
  324   1   8   0 38.57   77.14    0.405    3.45    4       20.4        1.7
  325   2   0  -6 38.575  77.151   0.405    3.45    2      195.6       76.4
  326   0   7   3 38.579  77.157   0.405    3.45    4       98.1       38.5
  327   0   8   1 38.649  77.297   0.405    3.44    4       26.5        2.8
  328   2   5   4 38.722  77.444   0.406    3.43    4       20.2        1.6
  329   4   4   3 38.729  77.458   0.406    3.43    4       10.5        0.4
  330   4   6   1 38.81   77.619   0.407    3.42    4        2.1        0.0
  331   4   1   4 38.88   77.759   0.407    3.41    4       23.7        2.2
  332   5   0   3 38.894  77.789   0.408    3.4     2       70.3        9.7
  333   0   0   6 38.908  77.816   0.408    3.4     2      158.9       49.7
  334   2   1  -6 38.923  77.846   0.408    3.4     4       30.6        3.7
  335   5   3  -4 38.968  77.937   0.408    3.39    4       95.1       35.5
  336   5   5  -2 38.972  77.945   0.408    3.39    4      109.6       47.2
  337   1   8  -1 38.997  77.994   0.408    3.39    4       77.4       23.5
  338   1   4   5 39.04   78.08    0.409    3.38    4      201.1      158.4
  339   2   6  -4 39.091  78.183   0.409    3.38    4      122.7       58.8
  340   3   7  -2 39.148  78.295   0.41     3.37    4       68.6       18.4
  341   3   7   1 39.161  78.322   0.41     3.37    4        3.3        0.0
  342   6   3  -2 39.187  78.374   0.41     3.36    4       28.5        3.2
  343   6   3   0 39.205  78.41    0.41     3.36    4       13.2        0.7
  344   3   4  -5 39.237  78.474   0.411    3.36    4       70.7       19.4
  345   5   1   3 39.241  78.482   0.411    3.36    4       30.7        3.7
  346   0   1   6 39.255  78.51    0.411    3.35    4       51.9       10.5
  347   3   4   4 39.278  78.557   0.411    3.35    4        3.4        0.0
  348   6   2  -3 39.368  78.736   0.412    3.34    4        1.3        0.0
  349   2   3   5 39.378  78.756   0.412    3.34    4       43.3        7.2
  350   6   2   1 39.405  78.809   0.412    3.33    4       11.0        0.5
  351   1   8   1 39.427  78.854   0.412    3.33    4       72.4       20.2
  352   2   7  -3 39.539  79.078   0.413    3.31    4       89.7       30.8
  353   1   2  -6 39.565  79.131   0.413    3.31    4        5.7        0.1
  354   4   3  -5 39.673  79.347   0.414    3.3     4       36.5        5.1
  355   1   7   3 39.787  79.574   0.415    3.28    4       20.0        1.5
  356   4   2   4 39.917  79.835   0.417    3.27    4      134.0       67.9
  357   2   2  -6 39.961  79.921   0.417    3.26    4      130.6       64.3
  358   1   6   4 39.984  79.967   0.417    3.26    4       14.7        0.8
  359   1   5  -5 40.004  80.009   0.417    3.25    4       19.2        1.4
  360   3   0   5 40.146  80.291   0.419    3.24    2       93.7       16.4
  361   5   4   2 40.155  80.309   0.419    3.24    4       17.6        1.2
  362   2   8   0 40.255  80.51    0.419    3.22    4       72.9       19.8
  363   5   5   1 40.273  80.547   0.42     3.22    4       26.4        2.6
  364   5   2   3 40.277  80.553   0.42     3.22    4      126.4       59.6
  365   0   2   6 40.29   80.581   0.42     3.22    4      131.5       64.4
  366   4   5  -4 40.306  80.611   0.42     3.22    4       10.2        0.4
  367   3   1  -6 40.44   80.88    0.421    3.2     4       12.9        0.6
  368   2   8  -1 40.464  80.928   0.421    3.2     4       37.7        5.3
  369   4   6  -3 40.489  80.979   0.421    3.2     4        8.5        0.3
  370   3   1   5 40.49   80.979   0.421    3.2     4       20.2        1.5
  371   0   5   5 40.514  81.028   0.422    3.19    4       85.8       27.2
  372   5   0  -5 40.537  81.074   0.422    3.19    2      122.2       27.6
  373   0   8   2 40.566  81.133   0.422    3.19    4       73.3       19.8
  374   2   5  -5 40.612  81.224   0.423    3.18    4       33.6        4.2
  375   1   8  -2 40.697  81.395   0.423    3.17    4       22.5        1.9
  376   5   1  -5 40.88   81.761   0.425    3.15    4       33.1        4.0
  377   6   4  -1 40.97   81.941   0.426    3.14    4        6.2        0.1
  378   3   6  -4 41.033  82.066   0.426    3.13    4       28.5        2.9
  379   3   6   3 41.064  82.129   0.426    3.13    4      129.3       60.5
  380   6   3  -3 41.089  82.178   0.427    3.13    4       47.5        8.2
  381   5   5  -3 41.09   82.18    0.427    3.13    4       36.1        4.7
  382   1   1   6 41.097  82.194   0.427    3.13    4       11.6        0.5
  383   6   3   1 41.125  82.251   0.427    3.12    4      102.2       37.8
  384   6   0  -4 41.166  82.331   0.427    3.12    2      125.6       28.5
  385   6   0   2 41.22   82.439   0.428    3.11    2      105.0       19.9
  386   1   3  -6 41.284  82.569   0.428    3.11    4       24.8        2.2
  387   2   8   1 41.316  82.632   0.429    3.1     4        3.2        0.0
  388   5   4  -4 41.379  82.758   0.429    3.1     4       15.3        0.8
  389   3   2  -6 41.468  82.937   0.43     3.09    4       12.2        0.5
  390   6   1  -4 41.508  83.016   0.43     3.09    4       37.0        4.9
  391   3   2   5 41.518  83.036   0.43     3.08    4      104.3       38.8
  392   1   8   2 41.548  83.096   0.431    3.08    4        5.3        0.1
  393   6   1   2 41.562  83.124   0.431    3.08    4       25.4        2.3
  394   4   7  -1 41.575  83.151   0.431    3.08    4      128.5       58.8
  395   4   6   2 41.576  83.152   0.431    3.08    4      127.2       57.6
  396   6   4  -2 41.594  83.189   0.431    3.08    4      201.9      145.1
  397   6   4   0 41.612  83.225   0.431    3.08    4      165.1       97.0
  398   4   3   4 41.633  83.267   0.431    3.07    4       10.2        0.4
  399   2   3  -6 41.676  83.352   0.432    3.07    4       50.6        9.1
  400   3   7  -3 41.688  83.375   0.432    3.07    4       15.5        0.9
  401   3   7   2 41.71   83.42    0.432    3.07    4       24.0        2.0
  402   2   4   5 41.783  83.566   0.433    3.06    4        4.9        0.1
  403   4   7   0 41.792  83.584   0.433    3.06    4       12.6        0.6
  404   4   5   3 41.827  83.654   0.433    3.05    4       16.0        0.9
  405   5   2  -5 41.907  83.813   0.434    3.05    4       27.5        2.7
  406   5   6  -1 41.914  83.829   0.434    3.05    4       92.9       30.4
  407   2   8  -2 41.939  83.879   0.434    3.04    4      116.8       48.1
  408   5   3   3 41.989  83.979   0.434    3.04    4       15.8        0.9
  409   0   3   6 42.003  84.006   0.434    3.04    4       47.6        7.9
  410   4   4  -5 42.075  84.149   0.435    3.03    4       27.9        2.7
  411   2   7   3 42.096  84.192   0.435    3.03    4       90.4       28.7
  412   1   2   6 42.122  84.245   0.435    3.03    4       17.9        1.1
  413   1   5   5 42.133  84.265   0.435    3.03    4       22.8        1.8
  414   3   5  -5 42.327  84.653   0.437    3.01    4        0.9        0.0
  415   5   6   0 42.343  84.685   0.437    3.01    4        1.6        0.0
  416   3   5   4 42.367  84.734   0.437    3.01    4      105.4       38.6
  417   2   6   4 42.502  85.005   0.439    2.99    4      138.7       66.7
  418   7   0  -1 42.503  85.007   0.439    2.99    2       60.4        6.3
  419   6   2  -4 42.532  85.063   0.439    2.99    4      192.0      127.6
  420   6   2   2 42.585  85.171   0.439    2.99    4      157.1       85.3
  421   4   7  -2 42.621  85.243   0.44     2.98    4       20.9        1.5
  422   4   0  -6 42.71   85.42    0.44     2.98    2      126.0       27.3
  423   1   7  -4 42.733  85.466   0.44     2.98    4       31.4        3.4
  424   5   6  -2 42.748  85.495   0.441    2.97    4       18.7        1.2
  425   7   1  -1 42.844  85.688   0.441    2.97    4       40.1        5.5
  426   0   7   4 43.026  86.051   0.443    2.95    4       18.5        1.2
  427   3   8  -1 43.026  86.052   0.443    2.95    4       97.5       32.5
  428   3   8   0 43.031  86.061   0.443    2.95    4        2.0        0.0
  429   4   1  -6 43.05   86.101   0.443    2.95    4       34.0        3.9
  430   3   3  -6 43.173  86.346   0.444    2.94    4       79.0       21.2
  431   3   3   5 43.222  86.444   0.445    2.94    4        2.8        0.0
  432   5   5   2 43.231  86.462   0.445    2.94    4       27.2        2.5
  433   7   1  -2 43.253  86.506   0.445    2.94    4        2.3        0.0
  434   4   7   1 43.269  86.537   0.445    2.93    4       40.4        5.5
  435   6   4  -3 43.476  86.953   0.447    2.92    4        4.1        0.1
  436   6   4   1 43.512  87.024   0.447    2.92    4       15.6        0.8
  437   2   7  -4 43.545  87.089   0.447    2.91    4        1.1        0.0
  438   5   3  -5 43.609  87.218   0.448    2.91    4       42.9        6.2
  439   2   8   2 43.631  87.261   0.448    2.91    4      129.5       56.4
  440   1   8  -3 43.641  87.283   0.448    2.91    4      124.7       52.3
  441   1   4  -6 43.67   87.34    0.448    2.91    4       10.3        0.4
  442   2   0   6 43.687  87.374   0.448    2.9     2      113.6       21.7
  443   7   1   0 43.693  87.386   0.448    2.9     4       49.4        8.2
  444   0   8   3 43.723  87.445   0.449    2.9     4        1.7        0.0
  445   1   6  -5 43.762  87.525   0.449    2.9     4      150.8       76.3
  446   1   3   6 43.824  87.648   0.449    2.9     4        0.7        0.0
  447   7   2  -1 43.864  87.727   0.45     2.89    4      120.2       48.3
  448   4   4   4 44.017  88.033   0.451    2.88    4      140.4       65.8
  449   2   1   6 44.027  88.053   0.451    2.88    4       60.7       12.3
  450   5   6   1 44.028  88.056   0.451    2.88    4       49.4        8.2
  451   6   5  -1 44.038  88.076   0.451    2.88    4       53.0        9.4
  452   2   4  -6 44.059  88.118   0.451    2.88    4      174.7      101.7
  453   4   6  -4 44.06   88.119   0.451    2.88    4       77.0       19.7
  454   4   2  -6 44.07   88.14    0.451    2.88    4      174.4      101.3
  455   6   3  -4 44.231  88.463   0.453    2.87    4       23.5        1.8
  456   0   6   5 44.266  88.531   0.453    2.87    4       26.1        2.3
  457   7   2  -2 44.272  88.544   0.453    2.87    4       39.6        5.2
  458   3   8  -2 44.279  88.558   0.453    2.87    4       55.2       10.1
  459   6   3   2 44.285  88.57    0.453    2.87    4       13.3        0.6
  460   3   8   1 44.292  88.584   0.453    2.87    4       98.6       32.3
  461   2   6  -5 44.362  88.724   0.454    2.86    4       41.2        5.6
  462   5   4   3 44.371  88.741   0.454    2.86    4      109.9       40.0
  463   0   4   6 44.384  88.768   0.454    2.86    4      124.6       51.4
  464   1   9   0 44.393  88.786   0.454    2.86    4       81.4       22.0
  465   1   7   4 44.421  88.843   0.454    2.86    4       77.2       19.7
  466   5   5  -4 44.443  88.886   0.455    2.86    4        0.9        0.0
  467   0   9   1 44.47   88.94    0.455    2.86    4       86.5       24.7
  468   7   0  -3 44.578  89.157   0.456    2.85    2      141.1       32.9
  469   6   5  -2 44.657  89.314   0.456    2.85    4        8.6        0.2
  470   2   8  -3 44.663  89.325   0.456    2.85    4       34.0        3.8
  471   6   5   0 44.675  89.35    0.456    2.85    4        5.9        0.1
  472   7   2   0 44.711  89.423   0.457    2.84    4        5.2        0.1
  473   5   1   4 44.729  89.457   0.457    2.84    4        5.7        0.1
  474   1   9  -1 44.81   89.621   0.457    2.84    4        6.2        0.1
  475   5   6  -3 44.835  89.671   0.458    2.84    4      110.3       39.9
  476   2   5   5 44.844  89.689   0.458    2.84    4       87.2       25.0
  477   1   8   3 44.906  89.813   0.458    2.83    4       94.5       29.3
  478   7   1  -3 44.918  89.835   0.458    2.83    4       57.9       11.0
  479   4   7  -3 44.92   89.84    0.458    2.83    4      102.6       34.5


  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   1   0   7.161  14.323  6.17884      319.3      9.7      9.8     5.6
    2   1   0  -1   7.469  14.938  5.92577      440.0     13.4     13.5     5.6
    3   0   2   0   8.855  17.709  5.0042       361.5     11.0     11.1     5.6
    4   1   0   1   8.96   17.919  4.94603      317.7      9.7      9.7     5.6
    5   2   0   0  11.311  22.623  3.92718      755.8     23.0     23.1     5.6
    6   1   2  -1  11.623  23.246  3.82329     1112.0     33.8     34.0     5.6
    7   0   0   2  12.085  24.169  3.67925      514.6     15.6     15.7     5.6
    8   2   1  -1  12.655  25.31   3.51601     1532.8     46.6     46.8     5.6
    9   1   1  -2  13.183  26.367  3.37742      157.5      4.8      4.8     5.6
   10   2   2   0  14.438  28.876  3.08942     3061.3     93.1     93.1     5.6
   11   2   1   1  14.502  29.005  3.07597      220.4      6.7      6.7     5.6
   12   0   3   1  14.685  29.371  3.03845      420.3     12.8     12.8     5.6
   13   0   2   2  15.061  30.123  2.96428     3289.8    100.0    100.0     5.6
   14   3   0  -1  17.102  34.205  2.6193       428.6     13.0     13.0     5.7
   15   2   2  -2  17.585  35.171  2.54952      930.6     28.3     28.2     5.7
   16   0   4   0  17.93   35.86   2.5021      1154.7     35.1     34.9     5.7
   17   1   0  -3  18.166  36.332  2.47066     1796.7     54.6     54.3     5.7
   18   3   0   1  19.237  38.474  2.33791      254.8      7.7      7.7     5.7
   19   3   2  -1  19.386  38.772  2.32063      461.7     14.0     13.9     5.7
   20   1   4  -1  19.522  39.044  2.30504      449.4     13.7     13.6     5.7
   21   1   3   2  19.744  39.487  2.28021      169.8      5.2      5.1     5.7
   22   1   0   3  20.204  40.407  2.23038      323.0      9.8      9.7     5.7
   23   2   2   2  20.33   40.661  2.21706      533.3     16.2     16.1     5.7
   24   3   2   1  21.325  42.65   2.11815      292.4      8.9      8.8     5.7
   25   2   4   0  21.409  42.819  2.1102       206.1      6.3      6.2     5.7
   26   0   4   2  21.857  43.715  2.069        258.0      7.8      7.7     5.7
   27   3   3   0  21.962  43.924  2.05961       66.0      2.0      2.0     5.7
   28   1   2   3  22.217  44.433  2.03719      241.6      7.3      7.2     5.7
   29   1   5   0  23.398  46.796  1.93968      172.3      5.2      5.2     5.7
   30   3   1   2  23.452  46.904  1.93549       75.4      2.3      2.3     5.7
   31   2   4  -2  23.762  47.524  1.91165      135.1      4.1      4.0     5.7
   32   4   0  -2  24.219  48.438  1.87769      267.8      8.1      8.0     5.7
   33   0   0   4  24.754  49.507  1.83962       76.4      2.3      2.3     5.7
   34   3   2  -3  24.787  49.574  1.83731      305.2      9.3      9.1     5.7
   35   4   2   0  24.923  49.846  1.82791      402.8     12.2     12.0     5.7
   36   3   4  -1  25.198  50.395  1.80927      285.8      8.7      8.5     5.8
   37   2   0  -4  25.428  50.856  1.79394      110.6      3.4      3.3     5.8
   38   4   1   1  25.51   51.021  1.78855      156.7      4.8      4.7     5.8
   39   2   5  -1  25.853  51.707  1.76642      232.3      7.1      6.9     5.8
   40   2   4   2  25.972  51.945  1.75888     1319.7     40.1     39.2     5.8
   41   0   2   4  26.495  52.989  1.72665      200.7      6.1      6.0     5.8
   42   4   3  -1  26.81   53.621  1.70778      127.0      3.9      3.8     5.8
   43   2   2  -4  27.138  54.276  1.68871      256.0      7.8      7.6     5.8
   44   1   4   3  27.558  55.117  1.66492       51.1      1.6      1.5     5.8
   45   3   1  -4  28.225  56.449  1.62874       81.5      2.5      2.4     5.8
   46   4   0   2  28.463  56.927  1.61621      101.9      3.1      3.0     5.8
   47   1   6  -1  28.668  57.335  1.60566       96.5      2.9      2.8     5.8
   48   5   0  -1  28.863  57.725  1.59574      115.9      3.5      3.4     5.8
   49   1   6   1  29.166  58.331  1.5806       139.1      4.2      4.1     5.8
   50   3   2   3  29.466  58.933  1.56588      139.5      4.2      4.1     5.8
   51   2   0   4  29.55   59.099  1.56188      103.3      3.1      3.0     5.8
   52   0   5   3  29.781  59.563  1.55082      199.6      6.1      5.9     5.8
   53   4   4   0  29.911  59.822  1.54471      117.4      3.6      3.5     5.8
   54   4   2   2  30.055  60.111  1.53799      213.9      6.5      6.3     5.8
   55   2   6   0  30.113  60.226  1.53531      243.4      7.4      7.2     5.8
   56   1   3   4  30.196  60.392  1.5315        33.5      1.0      1.0     5.8
   57   5   1  -2  30.225  60.451  1.53015       65.2      2.0      1.9     5.8
   58   0   6   2  30.466  60.931  1.51922      345.6     10.5     10.1     5.8
   59   4   3  -3  30.766  61.533  1.50581       57.1      1.7      1.7     5.8
   60   4   4  -2  30.857  61.714  1.50183      274.7      8.3      8.1     5.8
   61   2   2   4  31.107  62.214  1.49094      199.1      6.1      5.8     5.8
   62   0   4   4  31.313  62.625  1.48214      477.8     14.5     14.0     5.8
   63   2   4  -4  31.893  63.786  1.45793      158.5      4.8      4.6     5.9
   64   2   6  -2  32.001  64.002  1.45354      149.7      4.6      4.4     5.9
   65   1   2  -5  32.511  65.021  1.43319      273.5      8.3      8.0     5.9
   66   5   2   1  32.803  65.605  1.42185       66.0      2.0      1.9     5.9
   67   4   2  -4  32.837  65.675  1.4205       123.8      3.8      3.6     5.9
   68   4   5  -1  33.099  66.198  1.41054       36.7      1.1      1.1     5.9
   69   3   5  -3  33.221  66.441  1.40597      128.8      3.9      3.7     5.9
   70   0   7   1  33.286  66.572  1.40352       56.4      1.7      1.6     5.9
   71   1   0   5  33.333  66.666  1.40178      127.9      3.9      3.7     5.9
   72   5   2  -3  33.683  67.366  1.3889        80.5      2.4      2.3     5.9
   73   2   6   2  33.849  67.698  1.38289       35.2      1.1      1.0     5.9
   74   4   4   2  34.568  69.135  1.35761      135.3      4.1      3.9     5.9
   75   4   5   1  34.918  69.835  1.34571      203.9      6.2      5.9     5.9
   76   3   2  -5  35.002  70.003  1.34289       54.8      1.7      1.6     5.9
   77   1   6   3  35.215  70.429  1.33581       59.6      1.8      1.7     5.9
   78   2   4   4  35.547  71.095  1.32493       71.3      2.2      2.1     5.9
   79   6   0  -2  36.026  72.053  1.30965      165.5      5.0      4.8     5.9
   80   2   7   1  36.093  72.185  1.30757      100.8      3.1      2.9     5.9
   81   4   3   3  36.269  72.537  1.30209       52.6      1.6      1.5     5.9
   82   5   4   1  37.142  74.284  1.27573      116.0      3.5      3.3     6.0
   83   4   4  -4  37.175  74.351  1.27476      216.6      6.6      6.2     6.0
   84   3   5  -4  37.217  74.434  1.27354       54.9      1.7      1.6     6.0
   85   4   6   0  37.294  74.589  1.27128      127.7      3.9      3.7     6.0
   86   6   2  -2  37.442  74.885  1.26698      101.5      3.1      2.9     6.0
   87   0   8   0  38.003  76.007  1.25105       99.3      3.0      2.8     6.0
   88   4   6  -2  38.147  76.294  1.24706       71.0      2.2      2.0     6.0
   89   4   0   4  38.532  77.064  1.23651      111.6      3.4      3.2     6.0
   90   0   7   3  38.579  77.157  1.23524      216.2      6.6      6.2     6.0
   91   0   0   6  38.908  77.816  1.22642       65.3      2.0      1.9     6.0
   92   5   5  -2  38.972  77.945  1.22472      106.2      3.2      3.0     6.0
   93   1   4   5  39.04   78.08   1.22293      158.4      4.8      4.5     6.0
   94   2   6  -4  39.091  78.183  1.22158       58.8      1.8      1.7     6.0
   95   3   4  -5  39.237  78.474  1.21777       33.5      1.0      1.0     6.0
   96   4   2   4  39.917  79.835  1.2004        67.9      2.1      1.9     6.0
   97   2   2  -6  39.961  79.921  1.19933       65.1      2.0      1.8     6.0
   98   5   2   3  40.277  80.553  1.1915       146.8      4.5      4.2     6.1
   99   5   0  -5  40.537  81.074  1.18515       74.6      2.3      2.1     6.1
  100   3   6   3  41.064  82.129  1.17259       73.4      2.2      2.1     6.1
  101   6   3   1  41.125  82.251  1.17116       37.8      1.1      1.1     6.1
  102   3   2   5  41.518  83.036  1.16207       43.7      1.3      1.2     6.1
  103   6   4  -2  41.594  83.189  1.16032      360.8     11.0     10.2     6.1
  104   2   8  -2  41.939  83.879  1.15252       81.2      2.5      2.3     6.1
  105   3   5   4  42.367  84.734  1.14306       38.6      1.2      1.1     6.1
  106   6   2  -4  42.532  85.063  1.13947      200.5      6.1      5.6     6.1
  107   6   2   2  42.585  85.171  1.13831       85.3      2.6      2.4     6.1
  108   4   1  -6  43.05   86.101  1.12838       37.6      1.1      1.1     6.1
  109   2   8   2  43.631  87.261  1.11633      115.3      3.5      3.2     6.2
  110   1   6  -5  43.762  87.525  1.11365       76.3      2.3      2.1     6.2
  111   7   2  -1  43.864  87.727  1.1116        48.3      1.5      1.3     6.2
  112   4   4   4  44.017  88.033  1.10853       95.6      2.9      2.7     6.2
  113   2   4  -6  44.059  88.118  1.10768      222.8      6.8      6.2     6.2
  114   3   8   1  44.292  88.584  1.10305       50.4      1.5      1.4     6.2
  115   0   4   6  44.384  88.768  1.10124      138.8      4.2      3.8     6.2
  116   5   6  -3  44.835  89.671  1.09248       64.9      2.0      1.8     6.2
  117   4   7  -3  44.92   89.84   1.09086       74.8      2.3      2.1     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)