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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MITSCHERLICHITE

1, syn

K(2)CuCl(4).2H(2)O


Tetragonal  P 4(2)/mnm  Z = 2

P4(2)/mnm

23 .3 .1907

Ref.Str.:

         Chrobak L. (1934)

         * Z. Kristallogr., 88, 35-47

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =   7.45     alpha =   90.0 
             b =   7.45     beta  =   90.0 
             c =   7.88     gamma =   90.0 

    Unit cell volume (cub. angs.) =   437.36

    Molar volume ( cub.cm/mol.) =   131.72

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

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

   1 0.0     0.0     0.0      0.0    Cu    = 1.00
   2 0.0     0.5     0.25     0.0    K     = 1.00
   3 0.0     0.0     0.248    0.0    O     = 1.00
   4 0.22    0.22    0.0      0.0    Cl    = 1.00
   5 0.22    0.22    0.5      0.0    Cl    = 1.00
   6 0.076   0.076   0.322    0.0    H     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.0   
     2       2     0.0        0.5        0.25  
     3       3     0.0        0.0        0.248 
     4       4     0.22       0.22       0.0   
     5       5     0.22       0.22       0.5   
     6       6     0.076      0.076      0.322 
     7       4     0.78       0.78       0.0   
     8       5     0.78       0.78       0.5   
     9       6     0.924      0.924      0.322 
    10       1     0.5        0.5        0.5   
    11       2     0.5        0.0        0.75  
    12       3     0.5        0.5        0.748 
    13       4     0.28       0.72       0.5   
    14       5     0.28       0.72       0.0   
    15       6     0.424      0.576      0.822 
    16       4     0.72       0.28       0.5   
    17       5     0.72       0.28       0.0   
    18       6     0.576      0.424      0.822 
    19       2     0.5        0.0        0.25  
    20       2     0.0        0.5        0.75  
    21       3     0.0        0.0        0.752 
    22       6     0.076      0.076      0.678 
    23       6     0.924      0.924      0.678 
    24       3     0.5        0.5        0.252 
    25       6     0.424      0.576      0.178 
    26       6     0.576      0.424      0.178 


X-ray density (g/cm cub.)   =      2.43

MU (1/cm) =     227.316    Mass attenuation coefficient (cm**2/g) =     93.701

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

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

    1    Cu                  3.348        6
                                                 1.9542       3
                                                 2.3179       4
                                                 2.3179       4
                                                 2.95         5
                                                 2.95         5
                                                 1.9542       3
    2    K                   3.768       12
                                                 3.725        3
                                                 3.725        3
                                                 3.3043       4
                                                 3.3043       5
                                                 3.3043       4
                                                 3.3043       5
                                                 3.3043       4
                                                 3.3043       5
                                                 3.3043       4
                                                 3.3043       5
                                                 3.725        3
                                                 3.725        3
    3    O                   3.804        8
                                                 3.0318       4
                                                 3.0522       5
                                                 3.0318       4
                                                 3.0522       5
                                                 3.5561       4
                                                 3.5386       5
                                                 3.5561       4
                                                 3.5386       5
    4    Cl                  4.344       10
                                                 3.0318       3
                                                 3.94         5
                                                 3.94         5
                                                 3.5561       3
                                                 3.7517       5
                                                 3.7517       5
                                                 3.7517       5
                                                 3.7517       5
                                                 3.0318       3
                                                 3.5561       3
    5    Cl                  4.344       10
                                                 3.0522       3
                                                 3.94         4
                                                 3.94         4
                                                 3.5386       3
                                                 3.7517       4
                                                 3.7517       4
                                                 3.7517       4
                                                 3.7517       4
                                                 3.0522       3
                                                 3.5386       3
    6    H                   2.172        2
                                                 0.9906       3
                                                 2.0662       5

  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  8.18   16.36    0.092   95.84    8       49.3      972.4
    2   1   1   0  8.408  16.816   0.095   90.6     4       21.7       89.4
    3   1   1   1 10.13   20.26    0.114   61.74    8        0.6        0.1
    4   0   0   2 11.274  22.548   0.127   49.43    2       71.2      261.9
    5   2   0   0 11.934  23.868   0.134   43.89    4       37.0      125.4
    6   2   1   0 13.367  26.735   0.15    34.57    8       42.5      261.7
    7   1   1   2 14.131  28.261   0.158   30.72    8       85.8      945.3
    8   2   1   1 14.537  29.075   0.163   28.92   16       47.5      545.0
    9   2   0   2 16.533  33.067   0.185   21.93    8      132.0     1596.9
   10   2   2   0 17.004  34.008   0.19    20.63    4      217.5     2041.3
   11   2   1   2 17.624  35.249   0.197   19.08   16       35.0      195.6
   12   2   2   1 17.96   35.919   0.2     18.31    8        1.3        0.1
   13   1   0   3 18.116  36.233   0.202   17.96    8       49.6      185.1
   14   3   0   1 18.979  37.958   0.211   16.21    8       46.2      144.5
   15   3   1   0 19.084  38.169   0.212   16.02    8        3.8        1.0
   16   1   1   3 19.128  38.257   0.213   15.94    8        0.9        0.1
   17   3   1   1 19.954  39.907   0.222   14.51   16        0.8        0.1
   18   2   2   2 20.596  41.191   0.228   13.52    8       50.6      144.6
   19   3   2   0 21.888  43.776   0.242   11.8     8       24.9       30.6
   20   2   1   3 21.927  43.854   0.242   11.75   16       45.8      205.9
   21   3   1   2 22.393  44.785   0.247   11.21   16       66.7      417.0
   22   3   2   1 22.668  45.336   0.25    10.9    16       44.4      180.1
   23   0   0   4 23.017  46.034   0.254   10.53    2      200.2      441.3
   24   4   0   0 24.429  48.859   0.268    9.2     4      171.2      563.8
   25   2   2   3 24.466  48.931   0.269    9.17    8        2.1        0.2
   26   1   1   4 24.674  49.348   0.271    9.0     8       15.4        8.9
   27   3   2   2 24.894  49.788   0.273    8.81   16       27.6       56.2
   28   4   1   0 25.233  50.466   0.277    8.55    8       54.7      107.0
   29   3   0   3 25.268  50.537   0.277    8.52    8       42.7       65.1
   30   4   1   1 25.936  51.872   0.284    8.03   16       43.3      125.7
   31   3   3   0 26.018  52.037   0.285    7.97    4       36.6       22.3
   32   3   1   3 26.053  52.106   0.285    7.95   16        1.3        0.1
   33   2   0   4 26.252  52.504   0.287    7.81    8       30.3       29.9
   34   3   3   1 26.706  53.413   0.292    7.51    8        1.2        0.0
   35   2   1   4 27.016  54.032   0.295    7.32   16       28.8       50.9
   36   4   0   2 27.223  54.446   0.297    7.19    8       38.4       44.3
   37   4   2   0 27.541  55.083   0.3      7.0     8       49.5       71.7
   38   4   1   2 27.969  55.938   0.304    6.76   16       53.8      163.9
   39   4   2   1 28.204  56.408   0.307    6.64   16        0.9        0.0
   40   3   2   3 28.314  56.629   0.308    6.58   16       41.0       92.7
   41   3   3   2 28.702  57.404   0.312    6.38    8       92.2      226.6
   42   2   2   4 29.227  58.454   0.317    6.12    8      167.3      716.9
   43   1   0   5 29.972  59.943   0.324    5.79    8       40.0       38.7
   44   4   2   2 30.134  60.268   0.326    5.72   16       69.3      229.8
   45   3   1   4 30.643  61.287   0.331    5.51   16        4.8        1.1
   46   1   1   5 30.674  61.349   0.331    5.49    8        0.4        0.0
   47   4   3   0 31.129  62.258   0.336    5.32    8       45.3       45.7
   48   4   1   3 31.16   62.32    0.336    5.31   16       38.8       66.9
   49   4   3   1 31.744  63.488   0.342    5.09   16       39.9       67.9
   50   5   0   1 31.744  63.488   0.342    5.09    8       40.5       35.0
   51   5   1   0 31.817  63.634   0.342    5.07    8       22.2       10.4
   52   3   3   3 31.847  63.694   0.343    5.06    8        2.0        0.1
   53   5   1   1 32.425  64.849   0.348    4.86   16        0.3        0.0
   54   3   2   4 32.7    65.4     0.351    4.78   16       23.1       21.4
   55   2   1   5 32.73   65.46    0.351    4.77   16       39.3       61.6
   56   4   2   3 33.198  66.397   0.355    4.63   16        1.4        0.1
   57   4   3   2 33.552  67.105   0.359    4.52   16       40.8       62.8
   58   5   2   0 33.834  67.668   0.361    4.44    8       16.6        5.1
   59   5   1   2 34.214  68.428   0.365    4.34   16       76.7      213.7
   60   5   2   1 34.424  68.847   0.367    4.29   16       38.8       54.1
   61   4   0   4 34.691  69.381   0.369    4.22    8      143.6      363.7
   62   2   2   5 34.72   69.44    0.37     4.21    8        0.9        0.0
   63   4   1   4 35.342  70.685   0.375    4.06   16       47.7       77.5
   64   3   0   5 35.371  70.743   0.376    4.06    8       38.5       25.2
   65   4   4   0 35.795  71.589   0.38     3.96    4      127.4      134.5
   66   0   0   6 35.91   71.819   0.381    3.94    2       57.3       13.5
   67   3   3   4 35.989  71.978   0.381    3.92    8       31.5       16.3
   68   3   1   5 36.018  72.035   0.382    3.92   16        0.6        0.0
   69   5   2   2 36.165  72.33    0.383    3.88   16       14.6        6.9
   70   4   4   1 36.37   72.739   0.385    3.84    8        0.6        0.0
   71   4   3   3 36.466  72.933   0.386    3.82   16       36.8       43.2
   72   5   0   3 36.466  72.933   0.386    3.82    8       35.7       20.4
   73   5   3   0 37.077  74.153   0.391    3.71    8       19.1        5.6
   74   5   1   3 37.105  74.21    0.392    3.7    16        0.5        0.0
   75   1   1   6 37.19   74.38    0.392    3.68    8       66.4       68.0
   76   4   2   4 37.268  74.537   0.393    3.67   16       40.9       51.4
   77   5   3   1 37.644  75.288   0.396    3.6    16        0.4        0.0
   78   3   2   5 37.93   75.86    0.399    3.56   16       37.3       41.3
   79   4   4   2 38.075  76.15    0.4      3.53    8       22.7        7.6
   80   6   0   0 38.342  76.685   0.403    3.49    4       55.8       22.7
   81   2   0   6 38.455  76.909   0.404    3.47    8       76.1       84.1
   82   6   1   0 38.97   77.941   0.408    3.39    8       60.5       52.0
   83   5   2   3 38.998  77.996   0.408    3.39   16       35.1       34.9
   84   2   1   6 39.082  78.164   0.409    3.38   16       25.0       17.6
   85   5   3   2 39.33   78.66    0.411    3.34   16       32.1       28.8
   86   6   1   1 39.529  79.058   0.413    3.32   16       36.5       36.9
   87   4   3   4 40.405  80.809   0.421    3.21   16       38.4       39.5
   88   4   1   5 40.432  80.865   0.421    3.2    16       36.4       35.6
   89   6   0   2 40.575  81.149   0.422    3.19    8       40.5       21.9
   90   6   2   0 40.838  81.675   0.424    3.16    8      108.9      156.5
   91   4   4   3 40.865  81.73    0.425    3.15    8        1.1        0.0
   92   2   2   6 40.948  81.896   0.425    3.14    8       45.2       26.9
   93   5   1   4 41.024  82.048   0.426    3.14   16       20.3       10.8
   94   3   3   5 41.052  82.103   0.426    3.13    8        1.0        0.0
   95   6   1   2 41.193  82.387   0.428    3.12   16       58.9       90.5
   96   6   2   1 41.39   82.78    0.429    3.1    16        0.1        0.0
   97   5   4   0 41.456  82.911   0.43     3.09    8       25.8        8.6
   98   5   4   1 42.007  84.013   0.434    3.04   16       34.7       30.6
   99   5   3   3 42.1    84.199   0.435    3.03   16        0.8        0.0
  100   3   1   6 42.182  84.364   0.436    3.02   16       53.0       71.1
  101   4   2   5 42.285  84.57    0.437    3.01   16        0.7        0.0
  102   5   2   4 42.872  85.745   0.442    2.96   16       14.0        4.9
  103   6   2   2 43.041  86.081   0.443    2.95   16       13.9        4.8
  104   5   4   2 43.654  87.308   0.448    2.91   16       26.6       17.2
  105   1   0   7 43.791  87.581   0.449    2.9     8       32.9       13.1
  106   6   3   0 43.914  87.829   0.45     2.89    8       49.2       29.3
  107   6   1   3 43.942  87.883   0.45     2.89   16       32.5       25.5
  108   3   2   6 44.024  88.047   0.451    2.88   16       19.3        9.0
  109   1   1   7 44.404  88.807   0.454    2.86    8        0.0        0.0
  110   6   3   1 44.462  88.924   0.455    2.86   16       33.8       27.3
  111   4   4   4 44.712  89.424   0.457    2.84    8      113.2      152.3


  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   8.18   16.36   5.41358      972.4     47.6     48.3     5.6
    2   1   1   0   8.408  16.816  5.26795       89.4      4.4      4.4     5.6
    3   0   0   2  11.274  22.548  3.94         261.9     12.8     12.9     5.6
    4   2   0   0  11.934  23.868  3.725        125.4      6.1      6.2     5.6
    5   2   1   0  13.367  26.735  3.33174      261.7     12.8     12.9     5.6
    6   1   1   2  14.131  28.261  3.15515      945.3     46.3     46.5     5.6
    7   2   1   1  14.537  29.075  3.06872      545.0     26.7     26.8     5.6
    8   2   0   2  16.533  33.067  2.70679     1596.9     78.2     78.3     5.6
    9   2   2   0  17.004  34.008  2.63397     2041.3    100.0    100.0     5.7
   10   2   1   2  17.624  35.249  2.54408      195.6      9.6      9.6     5.7
   11   1   0   3  18.116  36.233  2.47721      185.1      9.1      9.0     5.7
   12   3   0   1  18.979  37.958  2.3685       144.5      7.1      7.1     5.7
   13   2   2   2  20.596  41.191  2.18972      144.6      7.1      7.0     5.7
   14   3   2   0  21.888  43.776  2.06626       30.6      1.5      1.5     5.7
   15   2   1   3  21.927  43.854  2.06273      205.9     10.1     10.0     5.7
   16   3   1   2  22.393  44.785  2.022        417.0     20.4     20.2     5.7
   17   3   2   1  22.668  45.336  1.99869      180.1      8.8      8.7     5.7
   18   0   0   4  23.017  46.034  1.97         441.3     21.6     21.4     5.7
   19   4   0   0  24.429  48.859  1.8625       563.8     27.6     27.2     5.7
   20   3   2   2  24.894  49.788  1.82989       56.2      2.8      2.7     5.7
   21   4   1   0  25.233  50.466  1.80689      107.0      5.2      5.2     5.8
   22   3   0   3  25.268  50.537  1.80453       65.1      3.2      3.1     5.8
   23   4   1   1  25.936  51.872  1.76118      125.7      6.2      6.0     5.8
   24   3   3   0  26.018  52.037  1.75598       22.3      1.1      1.1     5.8
   25   2   0   4  26.252  52.504  1.74146       29.9      1.5      1.4     5.8
   26   2   1   4  27.016  54.032  1.69575       50.9      2.5      2.4     5.8
   27   4   0   2  27.223  54.446  1.68384       44.3      2.2      2.1     5.8
   28   4   2   0  27.541  55.083  1.66587       71.7      3.5      3.4     5.8
   29   4   1   2  27.969  55.938  1.64241      163.9      8.0      7.8     5.8
   30   3   2   3  28.314  56.629  1.624         92.7      4.5      4.4     5.8
   31   3   3   2  28.702  57.404  1.6039       226.6     11.1     10.8     5.8
   32   2   2   4  29.227  58.454  1.57757      716.9     35.1     34.2     5.8
   33   1   0   5  29.972  59.943  1.54188       38.7      1.9      1.8     5.8
   34   4   2   2  30.134  60.268  1.53436      229.8     11.3     10.9     5.8
   35   4   3   0  31.129  62.258  1.49          45.7      2.2      2.2     5.8
   36   4   1   3  31.16   62.32   1.48867       66.9      3.3      3.2     5.8
   37   4   3   1  31.744  63.488  1.46406      103.0      5.0      4.9     5.9
   38   3   2   4  32.7    65.4    1.42582       21.4      1.0      1.0     5.9
   39   2   1   5  32.73   65.46   1.42465       61.6      3.0      2.9     5.9
   40   4   3   2  33.552  67.105  1.39367       62.8      3.1      3.0     5.9
   41   5   1   2  34.214  68.428  1.36991      213.7     10.5     10.0     5.9
   42   5   2   1  34.424  68.847  1.36259       54.1      2.7      2.5     5.9
   43   4   0   4  34.691  69.381  1.3534       363.7     17.8     17.0     5.9
   44   4   1   4  35.342  70.685  1.3316       102.6      5.0      4.8     5.9
   45   4   4   0  35.795  71.589  1.31699      134.5      6.6      6.3     5.9
   46   4   3   3  36.466  72.933  1.296         63.6      3.1      3.0     6.0
   47   1   1   6  37.19   74.38   1.27433       68.0      3.3      3.2     6.0
   48   4   2   4  37.268  74.537  1.27204       51.4      2.5      2.4     6.0
   49   3   2   5  37.93   75.86   1.2531        41.3      2.0      1.9     6.0
   50   6   0   0  38.342  76.685  1.24167       22.7      1.1      1.0     6.0
   51   2   0   6  38.455  76.909  1.2386        84.1      4.1      3.9     6.0
   52   6   1   0  38.97   77.941  1.22477       86.8      4.3      4.0     6.0
   53   5   3   2  39.33   78.66   1.21536       28.8      1.4      1.3     6.0
   54   6   1   1  39.529  79.058  1.21024       36.9      1.8      1.7     6.0
   55   4   3   4  40.405  80.809  1.18837       75.0      3.7      3.4     6.1
   56   6   0   2  40.575  81.149  1.18425       21.9      1.1      1.0     6.1
   57   6   2   0  40.838  81.675  1.17795      156.5      7.7      7.1     6.1
   58   2   2   6  40.948  81.896  1.17533       26.9      1.3      1.2     6.1
   59   6   1   2  41.193  82.387  1.16957       90.5      4.4      4.1     6.1
   60   5   4   1  42.007  84.013  1.15102       30.6      1.5      1.4     6.1
   61   3   1   6  42.182  84.364  1.14713       71.1      3.5      3.2     6.1
   62   6   3   0  43.914  87.829  1.11058       54.8      2.7      2.5     6.2
   63   6   3   1  44.462  88.924  1.09971       27.3      1.3      1.2     6.2
   64   4   4   4  44.712  89.424  1.09486      152.3      7.5      6.8     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)