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       ***
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THOMETZEKITE

1, f-arsenbrackebuschite

PbCu(2)[(As,S)O(4)](2)[OH,H(2)O](2)


Monoclinic  C 2/m  Z = 2

R =0.046          NR =544

19 .10 .1998

Ref.Str.:

         Krause W., Belendorff K., Effenberger H. et al. (1998)

         * Eur. J. Mineral., 10, 179-206

Reserv:

         N.A.D

                   Initial data from BDM-file 

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

             a =   9.077    alpha =   90.0 
             b =   6.3      beta  =  116.99
             c =   7.661    gamma =   90.0 

    Unit cell volume (cub. angs.) =   390.38

    Molar volume ( cub.cm/mol.) =   117.57

  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      2.38   Pb    = 1.00
   2 0.25    0.25    0.5      1.44   Cu    = 1.00
   3 0.9167  0.5     0.2097   1.45   As    = 0.62, S     = 0.38
   4 0.3426  0.5     0.4204   1.91   O     = 1.00
   5 0.3083  0.0     0.3267   2.31   O     = 1.00
   6 0.0308  0.2887  0.2623   1.83   O     = 1.00
   7 0.2084  0.5     0.018    2.82   O     = 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     0.25       0.25       0.5   
     3       3     0.9167     0.5        0.2097
     4       4     0.3426     0.5        0.4204
     5       5     0.3083     0.0        0.3267
     6       6     0.0308     0.2887     0.2623
     7       7     0.2084     0.5        0.018 
     8       2     0.75       0.75       0.5   
     9       3     0.0833     0.5        0.7903
    10       4     0.6574     0.5        0.5796
    11       5     0.6917     0.0        0.6733
    12       6     0.9692     0.7113     0.7377
    13       7     0.7916     0.5        0.982 
    14       2     0.25       0.75       0.5   
    15       6     0.0308     0.7113     0.2623
    16       2     0.75       0.25       0.5   
    17       6     0.9692     0.2887     0.7377
    18       1     0.5        0.5        0.0   
    19       3     0.4167     0.0        0.2097
    20       4     0.8426     0.0        0.4204
    21       5     0.8083     0.5        0.3267
    22       6     0.5308     0.2113     0.2623
    23       7     0.7084     0.0        0.018 
    24       3     0.5833     0.0        0.7903
    25       4     0.1574     0.0        0.5796
    26       5     0.1917     0.5        0.6733
    27       6     0.4692     0.7887     0.7377
    28       7     0.2916     0.0        0.982 
    29       6     0.5308     0.7887     0.2623
    30       6     0.4692     0.2113     0.7377


X-ray density (g/cm cub.)   =      5.2 

MU (1/cm) =     830.019    Mass attenuation coefficient (cm**2/g) =    159.657

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

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

    1    Pb                  3.144        8
                                                 2.7817       5
                                                 2.6295       6
                                                 2.7817       5
                                                 2.6295       6
                                                 2.6295       6
                                                 2.6295       6
                                                 2.7122       7
                                                 2.7122       7
    2    Cu                  2.808        6
                                                 2.006        4
                                                 2.2718       5
                                                 2.0114       6
                                                 2.006        4
                                                 2.2718       5
                                                 2.0114       6
    3   As   ,S              2.46         4
                                                 1.6212       6
                                                 1.592        7
                                                 1.6212       6
                                                 1.6038       5
    4    O                   3.264       11
                                                 3.2143       5
                                                 3.2143       5
                                                 2.8527       6
                                                 2.753        7
                                                 2.5474       4
                                                 2.8527       6
                                                 3.0938       6
                                                 2.8353       5
                                                 2.8288       6
                                                 3.0938       6
                                                 2.8288       6
    5    O                   3.264       10
                                                 3.2143       4
                                                 3.2143       4
                                                 2.9611       6
                                                 2.9611       6
                                                 2.6455       6
                                                 2.8353       4
                                                 3.1057       6
                                                 2.5755       7
                                                 2.6455       6
                                                 3.1057       6
    6    O                   3.264       10
                                                 2.8527       4
                                                 2.9611       5
                                                 3.2576       7
                                                 2.6202       7
                                                 2.6624       6
                                                 3.0938       4
                                                 2.6455       5
                                                 3.2254       7
                                                 2.8288       4
                                                 3.1057       5
    7    O                   3.264        8
                                                 2.753        4
                                                 3.2576       6
                                                 2.6202       6
                                                 3.2576       6
                                                 2.6202       6
                                                 3.2254       6
                                                 2.5755       5
                                                 3.2254       6

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.78892(angs.):

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

    1   0   0   1  7.529  15.058   0.073  113.55    2       54.9      449.7
    2   1   1   0 10.368  20.735   0.101   58.84    4       53.6      444.1
    3   1   1  -1 10.999  21.998   0.107   52.04    4      166.6     3793.5
    4   2   0  -1 11.505  23.01    0.111   47.39    2      175.5     1914.9
    5   2   0   0 12.778  25.556   0.124   38.02    2       82.2      337.3
    6   1   1   1 14.502  29.004   0.14    29.07    4       61.1      284.8
    7   2   0  -2 14.768  29.537   0.142   27.96    2       66.3      161.2
    8   0   0   2 15.192  30.384   0.146   26.32    2      141.2      688.7
    9   1   1  -2 15.867  31.735   0.153   23.97    4      236.0     3504.4
   10   0   2   0 16.496  32.993   0.159   22.03    2      149.4      645.3
   11   2   0   1 17.695  35.39    0.17    18.91    2      312.0     2415.9
   12   0   2   1 18.224  36.447   0.175   17.73    4      247.4     2849.0
   13   3   1  -1 19.18   38.359   0.184   15.84    4      219.3     1999.3
   14   3   1  -2 20.266  40.532   0.194   14.02    4      181.8     1216.6
   15   2   2  -1 20.304  40.608   0.194   13.96    4       59.6      130.0
   16   2   0  -3 20.663  41.326   0.197   13.42    2      193.1      657.0
   17   1   1   2 20.909  41.817   0.199   13.07    4      186.5     1193.4
   18   2   2   0 21.096  42.191   0.201   12.82    4      185.2     1154.1
   19   3   1   0 21.153  42.306   0.202   12.74    4      129.3      559.1
   20   2   2  -2 22.432  44.864   0.213   11.16    4      202.6     1202.9
   21   1   1  -3 22.58   45.161   0.215   11.0     4      102.5      303.5
   22   0   2   2 22.73   45.461   0.216   10.83    4       15.9        7.2
   23   0   0   3 23.146  46.292   0.22    10.4     2       21.2        6.1
   24   4   0  -2 23.51   47.019   0.223   10.04    2      152.8      307.7
   25   4   0  -1 23.596  47.192   0.224    9.96    2       22.6        6.7
   26   3   1  -3 24.072  48.143   0.228    9.51    4      100.8      253.6
   27   2   0   2 24.365  48.73    0.231    9.26    2       43.6       23.0
   28   2   2   1 24.579  49.159   0.233    9.07    4      125.5      375.1
   29   3   1   1 25.611  51.221   0.242    8.26    4       79.4      136.8
   30   4   0  -3 26.014  52.027   0.245    7.97    2       90.9       86.5
   31   1   3   0 26.107  52.215   0.246    7.91    4       75.8      119.4
   32   4   0   0 26.253  52.507   0.247    7.81    2      190.7      372.9
   33   1   3  -1 26.397  52.795   0.249    7.71    4      130.0      341.9
   34   2   2  -3 26.932  53.864   0.253    7.37    4       12.1        2.8
   35   2   0  -4 27.86   55.721   0.261    6.82    2      124.9      139.6
   36   1   3   1 28.246  56.491   0.265    6.61    4       42.7       31.7
   37   1   1   3 28.409  56.818   0.266    6.53    4      179.3      550.7
   38   0   2   3 29.007  58.013   0.271    6.23    4      168.6      464.4
   39   1   3  -2 29.066  58.132   0.272    6.2     4      152.1      376.3
   40   4   2  -2 29.317  58.635   0.274    6.08    4       21.2        7.2
   41   4   2  -1 29.391  58.783   0.274    6.05    4      143.5      326.8
   42   3   1  -4 29.807  59.613   0.278    5.86    4       54.7       46.0
   43   2   2   2 30.055  60.109   0.28     5.75    4      180.4      491.4
   44   1   1  -4 30.294  60.589   0.282    5.65    4       54.0       43.2
   45   4   0  -4 30.652  61.305   0.285    5.5     2      251.2      455.6
   46   5   1  -2 30.856  61.711   0.287    5.42    4       62.6       55.8
   47   4   0   1 31.012  62.023   0.288    5.36    2       42.1       12.4
   48   3   3  -1 31.254  62.509   0.29     5.27    4      182.7      462.0
   49   4   2  -3 31.499  62.998   0.292    5.18    4      270.7      996.7
   50   0   0   4 31.608  63.216   0.293    5.14    2      244.6      403.8
   51   4   2   0 31.711  63.423   0.294    5.11    4       31.1       13.0
   52   5   1  -1 31.775  63.551   0.294    5.08    4      133.3      237.2
   53   3   1   2 31.808  63.615   0.295    5.07    4       61.4       50.1
   54   3   3  -2 32.027  64.055   0.296    5.0     4      117.3      180.4
   55   2   0   3 32.097  64.194   0.297    4.97    2      127.2      105.5
   56   5   1  -3 32.147  64.294   0.297    4.96    4       33.7       14.7
   57   1   3   2 32.496  64.991   0.3      4.84    4      120.7      185.1
   58   3   3   0 32.676  65.352   0.302    4.78    4      121.7      185.9
   59   2   2  -4 33.149  66.299   0.306    4.64    4      216.4      570.0
   60   1   3  -3 33.753  67.505   0.311    4.47    4       87.4       89.5
   61   0   4   0 34.605  69.209   0.317    4.24    2      283.0      445.9
   62   5   1   0 34.811  69.621   0.319    4.19    4      122.1      164.0
   63   3   3  -3 34.917  69.834   0.32     4.16    4       66.7       48.6
   64   5   1  -4 35.519  71.039   0.325    4.02    4       68.5       49.5
   65   0   4   1 35.65   71.3     0.326    4.0     4       24.8        6.5
   66   4   2  -4 35.702  71.404   0.326    3.98    4       30.9       10.0
   67   4   2   1 36.035  72.07    0.329    3.91    4      224.3      516.4
   68   2   0  -5 36.066  72.133   0.329    3.91    2      176.5      159.7
   69   3   3   1 36.157  72.315   0.33     3.89    4       44.8       20.4
   70   6   0  -2 36.337  72.675   0.331    3.85    2       61.8       19.3
   71   0   2   4 36.59   73.18    0.333    3.8     4       26.5        7.0
   72   6   0  -3 36.752  73.504   0.334    3.77    2      200.3      198.3
   73   1   1   4 36.851  73.701   0.335    3.75    4       65.6       42.3
   74   4   0  -5 36.979  73.958   0.336    3.72    2       27.8        3.8
   75   3   1  -5 36.997  73.995   0.336    3.72    4      103.1      103.7
   76   2   4  -1 37.007  74.015   0.336    3.72    4      116.6      132.6
   77   2   2   3 37.047  74.094   0.337    3.71    4       59.8       34.9
   78   4   0   2 37.438  74.877   0.34     3.64    2      215.8      222.5
   79   2   4   0 37.55   75.101   0.341    3.62    4       33.5       10.7
   80   6   0  -1 37.969  75.937   0.344    3.55    2      151.2      106.5
   81   2   4  -2 38.499  76.998   0.348    3.46    4       35.5       11.5
   82   1   3   3 38.505  77.01    0.348    3.46    4      153.3      213.5
   83   0   4   2 38.716  77.431   0.35     3.43    4      109.0      107.1
   84   1   1  -5 38.987  77.974   0.352    3.39    4       38.2       13.0
   85   6   0  -4 39.19   78.38    0.353    3.36    2       13.4        0.8
   86   3   1   3 39.412  78.825   0.355    3.33    4      136.3      162.4
   87   3   3  -4 39.719  79.437   0.357    3.29    4       61.1       32.3
   88   5   1   1 39.746  79.492   0.357    3.29    4       66.1       37.7
   89   2   4   1 40.101  80.202   0.36     3.24    4      210.3      376.5
   90   1   3  -4 40.148  80.296   0.36     3.24    4       61.0       31.6
   91   5   3  -2 40.646  81.292   0.364    3.18    4       37.9       12.0
   92   5   1  -5 40.761  81.522   0.365    3.16    4      139.2      160.9
   93   2   2  -5 40.815  81.631   0.365    3.16    4       21.1        3.7
   94   2   0   4 40.907  81.815   0.366    3.15    2        2.9        0.0
   95   0   0   5 40.929  81.859   0.366    3.15    2       64.6       17.2
   96   6   2  -2 41.076  82.153   0.367    3.13    4      215.3      380.8
   97   5   3  -1 41.471  82.941   0.37     3.09    4      124.9      126.6
   98   6   2  -3 41.477  82.953   0.37     3.09    4       75.2       45.9
   99   3   3   2 41.5    83.0     0.37     3.09    4       36.2       10.6
  100   6   0   0 41.568  83.137   0.371    3.08    2       16.0        1.0
  101   4   2  -5 41.696  83.391   0.372    3.07    4       96.5       75.0
  102   5   3  -3 41.807  83.614   0.373    3.06    4       14.9        1.8
  103   2   4  -3 41.96   83.92    0.374    3.04    4      141.9      160.8
  104   4   2   2 42.141  84.282   0.375    3.03    4       82.3       53.8
  105   6   2  -1 42.656  85.312   0.379    2.98    4       30.7        7.4
  106   6   0  -5 43.561  87.122   0.385    2.91    2      126.2       60.9
  107   0   4   3 43.684  87.367   0.386    2.9     4        4.5        0.2
  108   6   2  -4 43.849  87.699   0.387    2.89    4       95.5       69.3
  109   4   4  -2 43.948  87.896   0.388    2.89    4      121.8      112.4
  110   4   4  -1 44.012  88.023   0.388    2.88    4       10.2        0.8
  111   5   3   0 44.264  88.527   0.39     2.87    4      113.0       96.1
  112   2   4   2 44.583  89.165   0.392    2.85    4       16.5        2.0
  113   7   1  -3 44.869  89.738   0.394    2.84    4       73.1       39.7
  114   4   0  -6 44.889  89.778   0.395    2.83    2       85.8       27.4
  115   5   3  -4 44.931  89.862   0.395    2.83    4       71.6       38.2


  X-ray diffraction powder data (I)...X-Ray wave length =  1.78892 (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   0   1   7.529  15.058  6.82661      449.7     11.9     11.9     5.6
    2   1   1   0  10.368  20.735  4.97023      444.1     11.7     11.7     5.6
    3   1   1  -1  10.999  21.998  4.68806     3793.5    100.0    100.0     5.6
    4   2   0  -1  11.505  23.01   4.48459     1914.9     50.5     50.4     5.6
    5   2   0   0  12.778  25.556  4.04419      337.3      8.9      8.9     5.6
    6   1   1   1  14.502  29.004  3.57195      284.8      7.5      7.5     5.6
    7   2   0  -2  14.768  29.537  3.50888      161.2      4.2      4.2     5.6
    8   0   0   2  15.192  30.384  3.4133       688.7     18.2     18.0     5.6
    9   1   1  -2  15.867  31.735  3.27147     3504.4     92.4     91.7     5.6
   10   0   2   0  16.496  32.993  3.15         645.3     17.0     16.9     5.6
   11   2   0   1  17.695  35.39   2.94275     2415.9     63.7     63.0     5.7
   12   0   2   1  18.224  36.447  2.86019     2849.0     75.1     74.2     5.7
   13   3   1  -1  19.18   38.359  2.7226      1999.3     52.7     52.0     5.7
   14   3   1  -2  20.266  40.532  2.58229     1216.6     32.1     31.6     5.7
   15   2   2  -1  20.304  40.608  2.57766      130.0      3.4      3.4     5.7
   16   2   0  -3  20.663  41.326  2.53483      657.0     17.3     17.0     5.7
   17   1   1   2  20.909  41.817  2.50635     1193.4     31.5     30.9     5.7
   18   2   2   0  21.096  42.191  2.48511     1154.1     30.4     29.9     5.7
   19   3   1   0  21.153  42.306  2.47868      559.1     14.7     14.5     5.7
   20   2   2  -2  22.432  44.864  2.34403     1202.9     31.7     31.1     5.7
   21   1   1  -3  22.58   45.161  2.32944      303.5      8.0      7.8     5.7
   22   4   0  -2  23.51   47.019  2.2423       307.7      8.1      7.9     5.7
   23   3   1  -3  24.072  48.143  2.19296      253.6      6.7      6.5     5.7
   24   2   2   1  24.579  49.159  2.15038      375.1      9.9      9.6     5.7
   25   3   1   1  25.611  51.221  2.06929      136.8      3.6      3.5     5.8
   26   4   0  -3  26.014  52.027  2.03943       86.5      2.3      2.2     5.8
   27   1   3   0  26.107  52.215  2.03261      119.4      3.1      3.1     5.8
   28   4   0   0  26.253  52.507  2.0221       372.9      9.8      9.5     5.8
   29   1   3  -1  26.397  52.795  2.01186      341.9      9.0      8.7     5.8
   30   2   0  -4  27.86   55.721  1.91403      139.6      3.7      3.6     5.8
   31   1   1   3  28.409  56.818  1.88005      550.7     14.5     14.0     5.8
   32   0   2   3  29.007  58.013  1.84458      464.4     12.2     11.8     5.8
   33   1   3  -2  29.066  58.132  1.84116      376.3      9.9      9.6     5.8
   34   4   2  -1  29.391  58.783  1.82255      326.8      8.6      8.3     5.8
   35   3   1  -4  29.807  59.613  1.79945       46.0      1.2      1.2     5.8
   36   2   2   2  30.055  60.109  1.78597      491.4     13.0     12.4     5.8
   37   1   1  -4  30.294  60.589  1.77316       43.2      1.1      1.1     5.8
   38   4   0  -4  30.652  61.305  1.75444      455.6     12.0     11.5     5.8
   39   5   1  -2  30.856  61.711  1.74401       55.8      1.5      1.4     5.8
   40   3   3  -1  31.254  62.509  1.72396      462.0     12.2     11.7     5.8
   41   4   2  -3  31.499  62.998  1.71195      996.7     26.3     25.1     5.9
   42   0   0   4  31.608  63.216  1.70665      403.8     10.6     10.2     5.9
   43   5   1  -1  31.775  63.551  1.69859      237.2      6.3      6.0     5.9
   44   3   1   2  31.808  63.615  1.69705       50.1      1.3      1.3     5.9
   45   3   3  -2  32.027  64.055  1.68663      180.4      4.8      4.5     5.9
   46   2   0   3  32.097  64.194  1.68336      105.5      2.8      2.7     5.9
   47   1   3   2  32.496  64.991  1.66493      185.1      4.9      4.7     5.9
   48   3   3   0  32.676  65.352  1.65674      185.9      4.9      4.7     5.9
   49   2   2  -4  33.149  66.299  1.63574      570.0     15.0     14.3     5.9
   50   1   3  -3  33.753  67.505  1.60987       89.5      2.4      2.2     5.9
   51   0   4   0  34.605  69.209  1.575        445.9     11.8     11.1     5.9
   52   5   1   0  34.811  69.621  1.56685      164.0      4.3      4.1     5.9
   53   3   3  -3  34.917  69.834  1.56269       48.6      1.3      1.2     5.9
   54   5   1  -4  35.519  71.039  1.53957       49.5      1.3      1.2     5.9
   55   4   2   1  36.035  72.07   1.52047      516.4     13.6     12.8     5.9
   56   2   0  -5  36.066  72.133  1.51933      159.7      4.2      4.0     5.9
   57   6   0  -3  36.752  73.504  1.49486      198.3      5.2      4.9     6.0
   58   1   1   4  36.851  73.701  1.49144       42.3      1.1      1.0     6.0
   59   2   4  -1  37.007  74.015  1.48602      240.1      6.3      5.9     6.0
   60   4   0   2  37.438  74.877  1.47137      222.5      5.9      5.5     6.0
   61   6   0  -1  37.969  75.937  1.45386      106.5      2.8      2.6     6.0
   62   1   3   3  38.505  77.01   1.43669      225.0      5.9      5.5     6.0
   63   0   4   2  38.716  77.431  1.4301       107.1      2.8      2.6     6.0
   64   3   1   3  39.412  78.825  1.40882      162.4      4.3      4.0     6.0
   65   5   1   1  39.746  79.492  1.39894       70.0      1.8      1.7     6.0
   66   2   4   1  40.101  80.202  1.38862      376.5      9.9      9.2     6.0
   67   5   1  -5  40.761  81.522  1.36997      160.9      4.2      3.9     6.1
   68   6   2  -2  41.076  82.153  1.3613       380.8     10.0      9.3     6.1
   69   5   3  -1  41.471  82.941  1.35066      183.0      4.8      4.4     6.1
   70   4   2  -5  41.696  83.391  1.3447        75.0      2.0      1.8     6.1
   71   2   4  -3  41.96   83.92   1.33779      160.8      4.2      3.9     6.1
   72   4   2   2  42.141  84.282  1.33311       53.8      1.4      1.3     6.1
   73   6   0  -5  43.561  87.122  1.29797       60.9      1.6      1.5     6.1
   74   6   2  -4  43.849  87.699  1.29114       69.3      1.8      1.7     6.2
   75   4   4  -2  43.948  87.896  1.28883      112.4      3.0      2.7     6.2
   76   5   3   0  44.264  88.527  1.28153       96.1      2.5      2.3     6.2
   77   7   1  -3  44.869  89.738  1.26786       67.1      1.8      1.6     6.2
   78   5   3  -4  44.931  89.862  1.26648       38.2      1.0      0.9     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)