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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MURDOCHITE

1

Cu(6)PbO(7.52)(Cl,Br)


Cubic  F m3m  Z = 4

R =0.027          NR =255

16 .9 .1992

Ref.Str.:

         Dubler E., Veldani A., Oswald H.R. (1983)

         * Acta Cryst., C 39, 1143-1146

                   Initial data from BDM-file 

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

             a =   9.224    alpha =   90.0 
             b =   9.224    beta  =   90.0 
             c =   9.224    gamma =   90.0 

    Unit cell volume (cub. angs.) =   784.8 

    Molar volume ( cub.cm/mol.) =   118.18

  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      0.65   Pb    = 1.00
   2 0.25    0.25    0.0      0.47   Cu    = 1.00
   3 0.1429  0.1429  0.1429   0.55   O     = 0.94, O     = 0.0 
   4 0.5     0.5     0.5      2.0    Cl    = 0.64, Br    = 0.36


  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       0.0   
     3       3     0.1429     0.1429     0.1429
     4       4     0.5        0.5        0.5   
     5       2     0.75       0.75       0.0   
     6       3     0.8571     0.8571     0.8571
     7       2     0.75       0.25       0.0   
     8       2     0.25       0.75       0.0   
     9       3     0.8571     0.1429     0.1429
    10       3     0.8571     0.8571     0.1429
    11       3     0.1429     0.8571     0.1429
    12       3     0.1429     0.8571     0.8571
    13       3     0.1429     0.1429     0.8571
    14       3     0.8571     0.1429     0.8571
    15       1     0.5        0.0        0.5   
    16       1     0.5        0.5        0.0   
    17       1     0.0        0.5        0.5   
    18       2     0.25       0.25       0.5   
    19       3     0.3571     0.1429     0.6429
    20       3     0.3571     0.3571     0.1429
    21       3     0.1429     0.3571     0.6429
    22       4     0.0        0.5        0.0   
    23       4     0.0        0.0        0.5   
    24       4     0.5        0.0        0.0   
    25       2     0.75       0.75       0.5   
    26       3     0.6429     0.8571     0.3571
    27       3     0.6429     0.6429     0.8571
    28       3     0.8571     0.6429     0.3571
    29       2     0.25       0.75       0.5   
    30       2     0.75       0.25       0.5   
    31       3     0.3571     0.8571     0.6429
    32       3     0.6429     0.3571     0.1429
    33       3     0.1429     0.6429     0.6429
    34       3     0.6429     0.8571     0.6429
    35       3     0.6429     0.6429     0.1429
    36       3     0.8571     0.6429     0.6429
    37       3     0.6429     0.1429     0.6429
    38       3     0.3571     0.6429     0.1429
    39       3     0.8571     0.3571     0.6429
    40       3     0.6429     0.1429     0.3571
    41       3     0.3571     0.6429     0.8571
    42       3     0.8571     0.3571     0.3571
    43       3     0.3571     0.1429     0.3571
    44       3     0.3571     0.3571     0.8571
    45       3     0.1429     0.3571     0.3571
    46       3     0.3571     0.8571     0.3571
    47       3     0.6429     0.3571     0.8571
    48       3     0.1429     0.6429     0.3571
    49       2     0.25       0.0        0.25  
    50       2     0.0        0.25       0.25  
    51       2     0.75       0.0        0.75  
    52       2     0.0        0.75       0.75  
    53       2     0.25       0.0        0.75  
    54       2     0.0        0.75       0.25  
    55       2     0.75       0.0        0.25  
    56       2     0.0        0.25       0.75  
    57       2     0.25       0.5        0.25  
    58       2     0.5        0.25       0.25  
    59       2     0.75       0.5        0.75  
    60       2     0.5        0.75       0.75  
    61       2     0.75       0.5        0.25  
    62       2     0.5        0.25       0.75  
    63       2     0.25       0.5        0.75  
    64       2     0.5        0.75       0.25  


X-ray density (g/cm cub.)   =      6.43

MU (1/cm) =     633.659    Mass attenuation coefficient (cm**2/g) =     98.513

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

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

    1    Pb                  3.864        8
                                                 2.283        3
                                                 2.283        3
                                                 2.283        3
                                                 2.283        3
                                                 2.283        3
                                                 2.283        3
                                                 2.283        3
                                                 2.283        3
    2    Cu                  3.528        6
                                                 1.9207       3
                                                 1.9207       3
                                                 1.9207       3
                                                 3.2612       4
                                                 3.2612       4
                                                 1.9207       3
    3   O    ,O              3.984       15
                                                 2.6362       3
                                                 3.7282       3
                                                 2.6362       3
                                                 3.7282       3
                                                 2.6362       3
                                                 3.7282       3
                                                 2.7942       3
                                                 3.7848       4
                                                 3.7848       4
                                                 3.7848       4
                                                 3.8415       3
                                                 2.7942       3
                                                 3.8415       3
                                                 2.7942       3
                                                 3.8415       3
    4   Cl   ,Br             4.704       24
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       3
                                                 3.7848       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   1   1  8.316  16.633   0.094   92.66    8      260.2     8150.4
    2   2   0   0  9.614  19.229   0.108   68.78    6      119.0      949.4
    3   2   2   0 13.662  27.324   0.153   33.01   12      160.7     1660.2
    4   1   1   3 16.079  32.158   0.18    23.29   24      128.9     1508.5
    5   2   2   2 16.815  33.63    0.188   21.14    8      879.7    21249.5
    6   4   0   0 19.514  39.027   0.217   15.25    6      704.3     7366.7
    7   3   3   1 21.346  42.693   0.236   12.48   24      254.7     3153.8
    8   4   2   0 21.929  43.858   0.242   11.75   24      149.2     1019.0
    9   2   2   4 24.149  48.297   0.266    9.45   24      107.1      422.2
   10   1   1   5 25.717  51.433   0.282    8.19   24      159.1      807.7
   11   3   3   3 25.717  51.433   0.282    8.19    8       77.4       63.7
   12   4   4   0 28.19   56.38    0.307    6.64   12      831.5     8948.0
   13   5   3   1 29.607  59.213   0.321    5.95   48      175.0     1419.7
   14   4   4   2 30.069  60.139   0.325    5.74   24       77.8      135.5
   15   6   0   0 30.069  60.139   0.325    5.74    6      165.2      152.7
   16   6   2   0 31.881  63.761   0.343    5.05   24       79.2      123.3
   17   3   3   5 33.203  66.405   0.355    4.62   24      135.9      333.0
   18   2   2   6 33.637  67.274   0.36     4.5    24      676.1     8012.4
   19   4   4   4 35.349  70.699   0.376    4.06    8      587.1     1818.7
   20   1   1   7 36.61   73.22    0.387    3.79   24      180.6      482.2
   21   5   5   1 36.61   73.22    0.387    3.79   24      149.1      328.9
   22   6   4   0 37.027  74.053   0.391    3.71   24       34.8       17.5
   23   6   4   2 38.676  77.352   0.406    3.44   48       91.4      223.5
   24   5   5   3 39.899  79.798   0.416    3.27   24      136.5      237.4
   25   7   3   1 39.899  79.798   0.416    3.27   48       95.1      230.5
   26   8   0   0 41.918  83.836   0.434    3.05    6      632.0     1185.1
   27   3   3   7 43.121  86.242   0.444    2.94   24      194.0      431.9
   28   4   4   6 43.521  87.043   0.447    2.92   24      111.0      140.1
   29   8   2   0 43.521  87.043   0.447    2.92   24       64.1       46.6


  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   1   8.316  16.633  5.32548     8150.4     38.4     38.9     5.6
    2   2   0   0   9.614  19.229  4.612        949.4      4.5      4.5     5.6
    3   2   2   0  13.662  27.324  3.26118     1660.2      7.8      7.9     5.6
    4   1   1   3  16.079  32.158  2.78114     1508.5      7.1      7.1     5.6
    5   2   2   2  16.815  33.63   2.66274    21249.5    100.0    100.0     5.7
    6   4   0   0  19.514  39.027  2.306       7366.7     34.7     34.5     5.7
    7   3   3   1  21.346  42.693  2.11613     3153.8     14.8     14.7     5.7
    8   4   2   0  21.929  43.858  2.06255     1019.0      4.8      4.7     5.7
    9   2   2   4  24.149  48.297  1.88284      422.2      2.0      2.0     5.7
   10   1   1   5  25.717  51.433  1.77516      871.4      4.1      4.0     5.8
   11   4   4   0  28.19   56.38   1.63059     8948.0     42.1     41.1     5.8
   12   5   3   1  29.607  59.213  1.55914     1419.7      6.7      6.5     5.8
   13   6   0   0  30.069  60.139  1.53733      288.2      1.4      1.3     5.8
   14   3   3   5  33.203  66.405  1.40665      333.0      1.6      1.5     5.9
   15   2   2   6  33.637  67.274  1.39057     8012.4     37.7     36.2     5.9
   16   4   4   4  35.349  70.699  1.33137     1818.7      8.6      8.2     5.9
   17   1   1   7  36.61   73.22   1.29162      811.1      3.8      3.6     6.0
   18   6   4   2  38.676  77.352  1.23261      223.5      1.1      1.0     6.0
   19   5   5   3  39.899  79.798  1.20086      467.9      2.2      2.1     6.0
   20   8   0   0  41.918  83.836  1.153       1185.1      5.6      5.2     6.1
   21   3   3   7  43.121  86.242  1.12689      431.9      2.0      1.9     6.1

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)