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

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

2, I-analogue

Pb(OH)I


Orthorhombic  P nma  Z = 4

R =0.13          NR =140

18 .12 .1989

Ref.Str.:

         R. Nasanen (1966)

         * Suomen Kemist., B 39, 105-108

Reserv:

         In original - iodolaurionite[1].

                   Initial data from BDM-file 

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

             a =   7.803    alpha =   90.0 
             b =   4.204    beta  =   90.0 
             c =  10.452    gamma =   90.0 

    Unit cell volume (cub. angs.) =   342.87

    Molar volume ( cub.cm/mol.) =    51.63

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

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

   1 0.178   0.25    0.082    0.0    Pb    = 1.00
   2 0.454   0.25    0.82     0.0    I     = 1.00
   3 0.834   0.25    0.064    0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.178      0.25       0.082 
     2       2     0.454      0.25       0.82  
     3       3     0.834      0.25       0.064 
     4       1     0.322      0.75       0.582 
     5       2     0.046      0.75       0.32  
     6       3     0.666      0.75       0.564 
     7       1     0.678      0.25       0.418 
     8       2     0.954      0.25       0.68  
     9       3     0.334      0.25       0.436 
    10       1     0.822      0.75       0.918 
    11       2     0.546      0.75       0.18  
    12       3     0.166      0.75       0.936 


X-ray density (g/cm cub.)   =      6.78

MU (1/cm) =    1657.053    Mass attenuation coefficient (cm**2/g) =    244.397

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

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

    1    Pb                  4.152        9
                                                 3.4838       2
                                                 2.6908       3
                                                 3.4157       2
                                                 3.4157       2
                                                 3.8951       3
                                                 3.7031       2
                                                 3.7031       2
                                                 2.5992       3
                                                 2.5992       3
    2    I                   5.28        12
                                                 4.204        2
                                                 4.204        2
                                                 3.911        3
                                                 3.7834       3
                                                 3.7834       3
                                                 4.1669       2
                                                 4.1669       2
                                                 4.1213       3
                                                 4.3694       2
                                                 4.3694       2
                                                 3.3074       3
                                                 3.3074       3
    3    O                   4.272       10
                                                 3.911        2
                                                 4.204        3
                                                 4.204        3
                                                 3.7834       2
                                                 3.7834       2
                                                 4.1213       2
                                                 3.3074       2
                                                 3.3074       2
                                                 3.5944       3
                                                 3.5944       3

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

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

    1   1   0   1  7.076  14.153   0.08   128.83    4       45.6      912.9
    2   0   0   2  8.476  16.952   0.096   89.12    2       46.4      325.9
    3   1   0   2 10.218  20.436   0.115   60.64    4      161.9     5405.7
    4   2   0   0 11.387  22.774   0.128   48.42    2       31.7       83.0
    5   0   1   1 11.39   22.781   0.128   48.39    4       19.0       59.5
    6   2   0   1 12.166  24.331   0.137   42.16    4      190.5     5204.2
    7   1   1   1 12.755  25.511   0.143   38.16    8      218.5    12394.4
    8   1   0   3 14.012  28.024   0.157   31.28    4      173.6     3207.6
    9   2   0   2 14.264  28.527   0.16    30.12    4      190.3     3709.5
   10   1   1   2 14.775  29.551   0.166   27.93    8      240.8    11019.5
   11   2   1   0 15.626  31.252   0.175   24.77    4       93.8      741.8
   12   2   1   1 16.216  32.431   0.181   22.87    8      215.9     7251.9
   13   0   1   3 16.687  33.374   0.186   21.49    4      327.9     7861.0
   14   0   0   4 17.145  34.29    0.191   20.26    2      155.9      837.5
   15   2   0   3 17.242  34.485   0.192   20.01    4      163.6     1822.7
   16   1   1   3 17.676  35.353   0.197   18.96    8       47.6      292.1
   17   3   0   1 17.769  35.538   0.198   18.74    4      288.0     5287.6
   18   2   1   2 17.881  35.762   0.199   18.48    8      149.5     2809.8
   19   1   0   4 18.112  36.224   0.202   17.97    4      232.2     3298.3
   20   3   0   2 19.317  38.635   0.215   15.59    4      142.6     1078.2
   21   2   1   3 20.394  40.788   0.226   13.82    8      130.9     1610.5
   22   2   0   4 20.781  41.562   0.23    13.25    4       47.8      102.9
   23   3   1   1 20.852  41.704   0.231   13.15    8        5.7        2.9
   24   1   1   4 21.153  42.305   0.234   12.74    8       43.8      166.2
   25   0   2   0 21.497  42.994   0.238   12.29    2      425.2     3777.9
   26   3   0   3 21.689  43.379   0.24    12.04    4       85.6      300.4
   27   3   1   2 22.219  44.439   0.245   11.4     8      141.1     1544.8
   28   1   0   5 22.425  44.851   0.248   11.17    4      215.1     1758.0
   29   1   2   1 22.743  45.487   0.251   10.82    8       38.0      106.3
   30   4   0   0 23.257  46.515   0.256   10.29    2        4.8        0.4
   31   0   2   2 23.265  46.53    0.256   10.28    4       39.1       53.5
   32   2   1   4 23.535  47.07    0.259   10.01    8       72.6      359.1
   33   4   0   1 23.683  47.367   0.261    9.87    4       18.2       11.1
   34   1   2   2 24.025  48.05    0.264    9.56    8      139.1     1258.3
   35   0   1   5 24.301  48.601   0.267    9.31    4      233.2     1722.7
   36   3   1   3 24.362  48.724   0.268    9.26    8      113.2      807.3
   37   2   2   0 24.598  49.196   0.27     9.06    4       28.9       25.8
   38   3   0   4 24.699  49.399   0.271    8.97    4       68.4      142.8
   39   2   0   5 24.711  49.422   0.271    8.96    4       37.0       41.7
   40   4   0   2 24.928  49.856   0.274    8.79    4       73.7      162.4
   41   2   2   1 25.007  50.014   0.274    8.72    8      159.3     1507.3
   42   1   1   5 25.037  50.073   0.275    8.7     8      137.7     1122.2
   43   4   1   0 25.805  51.609   0.283    8.12    4      347.3     3333.1
   44   1   2   3 26.054  52.108   0.285    7.95    8      142.9     1103.9
   45   4   1   1 26.199  52.399   0.287    7.85    8       84.3      379.3
   46   2   2   2 26.205  52.409   0.287    7.84    8      158.4     1338.5
   47   0   0   6 26.243  52.486   0.287    7.82    2      115.3      176.7
   48   4   0   3 26.907  53.814   0.294    7.38    4      242.9     1483.0
   49   1   0   6 26.941  53.881   0.294    7.36    4       19.4        9.4
   50   3   1   4 27.146  54.292   0.296    7.24    8      306.8     4636.1
   51   2   1   5 27.157  54.314   0.296    7.23    8       11.7        6.7
   52   4   1   2 27.36   54.72    0.298    7.11    8       19.7       18.7
   53   0   2   4 28.054  56.108   0.305    6.72    4      134.1      411.2
   54   2   2   3 28.12   56.241   0.306    6.68    8      145.1      957.6
   55   3   0   5 28.212  56.425   0.307    6.63    4      118.3      315.9
   56   3   2   1 28.482  56.965   0.31     6.49    8      245.7     2665.3
   57   1   2   4 28.722  57.443   0.312    6.37    8      204.3     1808.2
   58   2   0   6 28.964  57.927   0.314    6.25    4      248.1     1308.6
   59   4   1   3 29.224  58.449   0.317    6.12    8       46.1       88.6
   60   1   1   6 29.256  58.512   0.317    6.11    8       75.4      236.5
   61   4   0   4 29.522  59.045   0.32     5.99    4       14.4        4.2
   62   3   2   2 29.582  59.165   0.32     5.96    8      123.2      615.3
   63   5   0   1 29.937  59.874   0.324    5.8     4      147.6      429.8
   64   3   1   5 30.465  60.929   0.329    5.58    8      125.2      595.0
   65   2   2   4 30.668  61.336   0.331    5.5     8       42.2       66.7
   66   5   0   2 31.005  62.011   0.334    5.37    4      215.4      847.1
   67   2   1   6 31.182  62.364   0.336    5.3     8      227.3     1862.6
   68   3   2   3 31.363  62.725   0.338    5.23    8       75.6      203.3
   69   1   0   7 31.684  63.369   0.341    5.12    4       83.2      120.5
   70   4   1   4 31.717  63.434   0.341    5.1     8      121.9      515.8
   71   1   2   5 31.936  63.872   0.343    5.03    8      188.5     1215.3
   72   5   1   1 32.115  64.23    0.345    4.97    8       50.2       85.3
   73   3   0   6 32.154  64.307   0.345    4.95    4       52.4       46.2
   74   4   2   0 32.596  65.191   0.35     4.81    4        3.4        0.2
   75   4   0   5 32.69   65.38    0.351    4.78    4      172.9      486.3
   76   5   0   3 32.74   65.481   0.351    4.76    4       22.9        8.5
   77   4   2   1 32.937  65.875   0.353    4.7     8       14.3        6.5
   78   5   1   2 33.143  66.286   0.355    4.64    8      158.2      790.1
   79   0   1   7 33.192  66.385   0.355    4.63    4      224.7      794.8
   80   2   0   7 33.53   67.059   0.359    4.53    4        5.5        0.5
   81   0   3   1 33.683  67.366   0.36     4.49    4       11.4        2.0
   82   3   2   4 33.764  67.529   0.361    4.46    8       60.2      110.1
   83   2   2   5 33.774  67.548   0.361    4.46    8       35.2       37.6
   84   1   1   7 33.799  67.598   0.361    4.45    8      160.6      781.4
   85   4   2   2 33.953  67.905   0.363    4.41    8       64.6      125.3
   86   3   1   6 34.253  68.506   0.365    4.33    8       22.0       14.3
   87   1   3   1 34.285  68.57    0.366    4.32    8      169.3      842.9
   88   4   1   5 34.773  69.546   0.37     4.2     8        1.4        0.1
   89   5   1   3 34.822  69.644   0.371    4.19    8      125.5      449.2
   90   0   2   6 35.05   70.1     0.373    4.13    4      102.2      147.0
   91   5   0   4 35.093  70.187   0.373    4.12    4       22.6        7.2
   92   1   3   2 35.281  70.563   0.375    4.08    8      178.9      888.5
   93   2   1   7 35.589  71.178   0.378    4.01    8       53.8       79.0
   94   4   2   3 35.613  71.226   0.378    4.0     8      219.4     1312.0
   95   1   2   6 35.642  71.283   0.378    4.0     8       16.1        7.0
   96   2   3   0 35.736  71.473   0.379    3.98    4       79.5       85.6
   97   2   3   1 36.064  72.128   0.382    3.91    8      163.0      706.6
   98   0   0   8 36.127  72.254   0.383    3.89    2      247.2      404.8
   99   6   0   0 36.32   72.64    0.384    3.85    2      177.9      207.3
  100   0   3   3 36.333  72.666   0.385    3.85    4      248.4      808.3
  101   4   0   6 36.358  72.715   0.385    3.85    4       98.7      127.5
  102   3   0   7 36.501  73.002   0.386    3.82    4      195.5      496.2
  103   6   0   1 36.646  73.291   0.387    3.79    4      156.5      315.7
  104   1   0   8 36.711  73.422   0.388    3.77    4      164.7      348.4
  105   3   2   5 36.737  73.473   0.388    3.77    8      106.0      288.4
  106   1   3   3 36.916  73.832   0.39     3.74    8       34.7       30.6
  107   2   3   2 37.04   74.08    0.391    3.71    8      119.0      357.7
  108   5   1   4 37.114  74.228   0.392    3.7     8      128.0      412.3
  109   2   2   6 37.393  74.786   0.394    3.65    8      222.7     1231.0
  110   6   0   2 37.615  75.231   0.396    3.61    4      116.0      165.3
  111   4   2   4 37.886  75.771   0.399    3.56    8       13.0        4.1
  112   5   0   5 38.021  76.043   0.4      3.54    4      145.7      255.9
  113   5   2   1 38.254  76.507   0.402    3.5     8      132.7      419.8
  114   6   1   0 38.315  76.631   0.402    3.49    4       41.3       20.2
  115   4   1   6 38.352  76.704   0.403    3.49    8       85.0      171.4
  116   2   0   8 38.444  76.889   0.404    3.47    4       23.4        6.5
  117   3   1   7 38.493  76.986   0.404    3.47    8       31.9       24.0
  118   6   1   1 38.635  77.269   0.405    3.44    8      112.5      296.3
  119   2   3   3 38.646  77.292   0.405    3.44    8      102.3      245.3
  120   1   1   8 38.699  77.398   0.406    3.43    8       28.4       18.9
  121   3   3   1 38.955  77.91    0.408    3.4     8        3.9        0.3
  122   1   3   4 39.161  78.321   0.41     3.37    8       35.2       28.4
  123   5   2   2 39.21   78.42    0.41     3.36    8      195.9      877.6
  124   6   0   3 39.214  78.427   0.41     3.36    4       51.6       30.4
  125   6   1   2 39.588  79.177   0.414    3.31    8      120.3      325.6
  126   1   2   7 39.825  79.649   0.416    3.28    8       74.9      125.0
  127   3   3   2 39.907  79.813   0.416    3.27    8      111.2      274.9
  128   5   1   5 39.988  79.976   0.417    3.26    8      200.3      889.4
  129   3   2   6 40.252  80.504   0.419    3.22    8       47.4       49.4
  130   2   1   8 40.405  80.81    0.421    3.21    8       12.9        3.7
  131   4   0   7 40.515  81.031   0.422    3.19    4      200.3      435.8
  132   4   2   5 40.744  81.487   0.424    3.17    8      158.2      539.5
  133   5   2   3 40.79   81.58    0.424    3.16    8       20.6        9.1
  134   2   3   4 40.862  81.723   0.425    3.15    8       59.0       74.6
  135   6   1   3 41.165  82.33    0.427    3.12    8      181.8      701.7
  136   3   0   8 41.283  82.565   0.428    3.11    4        0.1        0.0
  137   6   0   4 41.422  82.844   0.429    3.09    4       79.4       66.4
  138   0   3   5 41.434  82.868   0.43     3.09    4      185.1      360.4
  139   3   3   3 41.481  82.961   0.43     3.09    8       90.8      173.2
  140   5   0   6 41.505  83.009   0.43     3.09    4       57.6       34.9
  141   2   2   7 41.519  83.038   0.43     3.08    8        4.9        0.5
  142   1   3   5 41.996  83.992   0.434    3.04    8      113.7      267.4
  143   1   0   9 42.112  84.223   0.435    3.03    4       73.0       54.9
  144   4   1   7 42.454  84.908   0.438    3.0     8       29.9       18.2
  145   4   3   0 42.594  85.189   0.439    2.99    4      285.6      828.7
  146   4   3   1 42.906  85.813   0.442    2.96    8       67.9       93.0
  147   5   2   4 42.982  85.964   0.443    2.96    8       19.2        7.4
  148   3   1   8 43.215  86.431   0.444    2.94    8      182.9      669.0
  149   6   1   4 43.354  86.708   0.446    2.93    8       14.9        4.4
  150   5   1   6 43.436  86.872   0.446    2.92    8       18.0        6.4
  151   0   1   9 43.481  86.962   0.447    2.92    4      112.0      124.5
  152   3   3   4 43.667  87.334   0.448    2.91    8      248.7     1222.8
  153   2   3   5 43.676  87.353   0.448    2.91    8        8.8        1.5
  154   2   0   9 43.791  87.582   0.449    2.9     4      187.6      347.0
  155   4   3   2 43.842  87.683   0.45     2.89    8       18.6        6.8
  156   0   2   8 43.962  87.924   0.451    2.89    4      225.2      498.3
  157   7   0   1 44.022  88.043   0.451    2.88    4       31.3        9.6
  158   1   1   9 44.04   88.08    0.451    2.88    8       29.1       16.6
  159   6   2   0 44.146  88.292   0.452    2.88    4      162.2      257.4
  160   4   2   6 44.182  88.364   0.452    2.87    8       90.0      158.4
  161   6   0   5 44.232  88.464   0.453    2.87    4       26.5        6.9
  162   3   2   7 44.319  88.639   0.454    2.87    8      178.4      620.7
  163   6   2   1 44.457  88.915   0.455    2.86    8      143.2      399.0
  164   1   2   8 44.52   89.041   0.455    2.85    8      151.2      444.2
  165   7   0   2 44.955  89.911   0.459    2.83    4       72.0       50.0


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

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

    1   1   0   1   7.076  14.153  6.25272      912.9      7.4      7.4     5.6
    2   0   0   2   8.476  16.952  5.226        325.9      2.6      2.6     5.6
    3   1   0   2  10.218  20.436  4.34212     5405.7     43.6     43.8     5.6
    4   2   0   0  11.387  22.774  3.9015       142.5      1.1      1.2     5.6
    5   2   0   1  12.166  24.331  3.65515     5204.2     42.0     42.0     5.6
    6   1   1   1  12.755  25.511  3.48877    12394.4    100.0    100.0     5.6
    7   1   0   3  14.012  28.024  3.18129     3207.6     25.9     25.8     5.6
    8   2   0   2  14.264  28.527  3.12636     3709.5     29.9     29.9     5.6
    9   1   1   2  14.775  29.551  3.02033    11019.5     88.9     88.6     5.6
   10   2   1   0  15.626  31.252  2.85974      741.8      6.0      6.0     5.6
   11   2   1   1  16.216  32.431  2.75836     7251.9     58.5     58.2     5.6
   12   0   1   3  16.687  33.374  2.68254     7861.0     63.4     63.0     5.7
   13   0   0   4  17.145  34.29   2.613        837.5      6.8      6.7     5.7
   14   2   0   3  17.242  34.485  2.59868     1822.7     14.7     14.6     5.7
   15   1   1   3  17.676  35.353  2.53682      292.1      2.4      2.3     5.7
   16   3   0   1  17.769  35.538  2.52402     5287.6     42.7     42.3     5.7
   17   2   1   2  17.881  35.762  2.5087      2809.8     22.7     22.5     5.7
   18   1   0   4  18.112  36.224  2.47776     3298.3     26.6     26.4     5.7
   19   3   0   2  19.317  38.635  2.32854     1078.2      8.7      8.6     5.7
   20   2   1   3  20.394  40.788  2.21046     1610.5     13.0     12.8     5.7
   21   1   1   4  21.153  42.305  2.1346       166.2      1.3      1.3     5.7
   22   0   2   0  21.497  42.994  2.102       3777.9     30.5     30.0     5.7
   23   3   0   3  21.689  43.379  2.08424      300.4      2.4      2.4     5.7
   24   3   1   2  22.219  44.439  2.03695     1544.8     12.5     12.3     5.7
   25   1   0   5  22.425  44.851  2.0192      1758.0     14.2     13.9     5.7
   26   2   1   4  23.535  47.07   1.92901      359.1      2.9      2.8     5.7
   27   1   2   2  24.025  48.05   1.89197     1258.3     10.2      9.9     5.7
   28   0   1   5  24.301  48.601  1.87177     1722.7     13.9     13.6     5.7
   29   3   1   3  24.362  48.724  1.86735      807.3      6.5      6.4     5.7
   30   3   0   4  24.699  49.399  1.84341      184.5      1.5      1.5     5.7
   31   4   0   2  24.928  49.856  1.82758      162.4      1.3      1.3     5.7
   32   2   2   1  25.007  50.014  1.82218     1507.3     12.2     11.9     5.7
   33   1   1   5  25.037  50.073  1.82014     1122.2      9.1      8.8     5.7
   34   4   1   0  25.805  51.609  1.76953     3333.1     26.9     26.2     5.8
   35   1   2   3  26.054  52.108  1.75375     1103.9      8.9      8.7     5.8
   36   2   2   2  26.205  52.409  1.74438     1717.7     13.9     13.5     5.8
   37   0   0   6  26.243  52.486  1.742        176.7      1.4      1.4     5.8
   38   4   0   3  26.907  53.814  1.7021      1483.0     12.0     11.6     5.8
   39   3   1   4  27.146  54.292  1.68824     4642.8     37.5     36.4     5.8
   40   0   2   4  28.054  56.108  1.63783      411.2      3.3      3.2     5.8
   41   2   2   3  28.12   56.241  1.63429      957.6      7.7      7.5     5.8
   42   3   0   5  28.212  56.425  1.62939      315.9      2.5      2.5     5.8
   43   3   2   1  28.482  56.965  1.61523     2665.3     21.5     20.8     5.8
   44   1   2   4  28.722  57.443  1.6029      1808.2     14.6     14.1     5.8
   45   2   0   6  28.964  57.927  1.59065     1308.6     10.6     10.2     5.8
   46   1   1   6  29.256  58.512  1.57614      236.5      1.9      1.8     5.8
   47   3   2   2  29.582  59.165  1.5603       615.3      5.0      4.8     5.8
   48   5   0   1  29.937  59.874  1.54349      429.8      3.5      3.3     5.8
   49   3   1   5  30.465  60.929  1.51927      595.0      4.8      4.6     5.8
   50   5   0   2  31.005  62.011  1.49535      847.1      6.8      6.6     5.8
   51   2   1   6  31.182  62.364  1.48772     1862.6     15.0     14.4     5.8
   52   3   2   3  31.363  62.725  1.48002      203.3      1.6      1.6     5.8
   53   4   1   4  31.717  63.434  1.46517      515.8      4.2      4.0     5.9
   54   1   2   5  31.936  63.872  1.45618     1215.3      9.8      9.4     5.9
   55   4   0   5  32.69   65.38   1.4262       486.3      3.9      3.7     5.9
   56   5   1   2  33.143  66.286  1.40888      790.1      6.4      6.1     5.9
   57   0   1   7  33.192  66.385  1.40703      794.8      6.4      6.1     5.9
   58   3   2   4  33.764  67.529  1.38595      147.7      1.2      1.1     5.9
   59   1   1   7  33.799  67.598  1.3847       781.4      6.3      6.0     5.9
   60   4   2   2  33.953  67.905  1.37918      125.3      1.0      1.0     5.9
   61   1   3   1  34.285  68.57   1.36741      842.9      6.8      6.5     5.9
   62   5   1   3  34.822  69.644  1.34894      449.2      3.6      3.4     5.9
   63   0   2   6  35.05   70.1    1.34127      147.0      1.2      1.1     5.9
   64   1   3   2  35.281  70.563  1.3336       888.5      7.2      6.8     5.9
   65   4   2   3  35.613  71.226  1.3228      1398.0     11.3     10.7     5.9
   66   2   3   1  36.064  72.128  1.30847      706.6      5.7      5.4     5.9
   67   0   0   8  36.127  72.254  1.3065       404.8      3.3      3.1     5.9
   68   0   3   3  36.333  72.666  1.30011     1143.1      9.2      8.7     6.0
   69   3   0   7  36.501  73.002  1.29494      496.2      4.0      3.8     6.0
   70   6   0   1  36.646  73.291  1.29055      315.7      2.5      2.4     6.0
   71   1   0   8  36.711  73.422  1.28856      636.7      5.1      4.8     6.0
   72   2   3   2  37.04   74.08   1.27875      357.7      2.9      2.7     6.0
   73   5   1   4  37.114  74.228  1.27657      412.3      3.3      3.1     6.0
   74   2   2   6  37.393  74.786  1.26841     1231.0      9.9      9.3     6.0
   75   6   0   2  37.615  75.231  1.26201      165.3      1.3      1.3     6.0
   76   5   0   5  38.021  76.043  1.25054      255.9      2.1      1.9     6.0
   77   5   2   1  38.254  76.507  1.24411      419.8      3.4      3.2     6.0
   78   4   1   6  38.352  76.704  1.2414       171.4      1.4      1.3     6.0
   79   6   1   1  38.635  77.269  1.23373      541.6      4.4      4.1     6.0
   80   5   2   2  39.21   78.42   1.21848      908.0      7.3      6.8     6.0
   81   6   1   2  39.588  79.177  1.20872      325.6      2.6      2.4     6.0
   82   1   2   7  39.825  79.649  1.20274      125.0      1.0      0.9     6.0
   83   3   3   2  39.907  79.813  1.20067      274.9      2.2      2.1     6.0
   84   5   1   5  39.988  79.976  1.19864      889.4      7.2      6.7     6.0
   85   4   0   7  40.515  81.031  1.18568      435.8      3.5      3.3     6.1
   86   4   2   5  40.744  81.487  1.18019      539.5      4.4      4.0     6.1
   87   6   1   3  41.165  82.33   1.17023      701.7      5.7      5.2     6.1
   88   0   3   5  41.434  82.868  1.16399      426.8      3.4      3.2     6.1
   89   3   3   3  41.481  82.961  1.16292      208.1      1.7      1.5     6.1
   90   1   3   5  41.996  83.992  1.15125      267.4      2.2      2.0     6.1
   91   4   3   0  42.594  85.189  1.13812      828.7      6.7      6.1     6.1
   92   3   1   8  43.215  86.431  1.12492      669.0      5.4      4.9     6.1
   93   0   1   9  43.481  86.962  1.11941      124.5      1.0      0.9     6.1
   94   3   3   4  43.667  87.334  1.11559     1224.4      9.9      9.0     6.2
   95   2   0   9  43.791  87.582  1.11307      347.0      2.8      2.6     6.2
   96   0   2   8  43.962  87.924  1.10963      498.3      4.0      3.7     6.2
   97   6   2   0  44.146  88.292  1.10594      257.4      2.1      1.9     6.2
   98   4   2   6  44.182  88.364  1.10523      158.4      1.3      1.2     6.2
   99   3   2   7  44.319  88.639  1.10252      620.7      5.0      4.6     6.2
  100   6   2   1  44.457  88.915  1.0998       399.0      3.2      2.9     6.2
  101   1   2   8  44.52   89.041  1.09857      444.2      3.6      3.3     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)