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       ***
                  ***********************
MULLITE

5, Al,Ge-analogue, DF

Al(5.03)Ge(0.97)Pb(0.15)Nd(0.06)O(9.71)


Orthorhombic  P 2(1)2(1)2  Z = 1

R =0.021          NR =297

29 .1 .1990

Ref.Str.:

         H. Saalfeld, K.H. Klaska (1985)

         * Z. Kristallogr., 172, 129-133

                   Initial data from BDM-file 

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

             a =   7.6648   alpha =   90.0 
             b =   7.7914   beta  =   90.0 
             c =   2.9213   gamma =   90.0 

    Unit cell volume (cub. angs.) =   174.46

    Molar volume ( cub.cm/mol.) =   105.08

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

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

   1 0.0     0.0     0.0052   0.0    Al    = 0.5 , Al    = 0.0 
   2 0.35    0.1618  0.5012   0.0    Al    = 0.55, Al    = 0.0 
   3 0.2315  0.2987  0.4866   0.0    Al    = 0.42, Al    = 0.0 
   4 0.35    0.1618  0.5012   0.0    Ge    = 0.24, Ge    = 0.0 
   5 0.1182  0.3666  0.481    0.0    Pb    = 0.03, Pb    = 0.0 
   6 0.4543  0.621   0.4934   0.0    Pb    = 0.02, Pb    = 0.0 
   7 0.3717  0.2878  0.991    0.0    O     = 1.00
   8 0.3621  0.5788  0.4913   0.0    O     = 1.00
   9 0.5     0.0     0.4339   0.0    O     = 0.23, O     = 0.0 
  10 0.472   0.4429  0.5373   0.0    O     = 0.2 , O     = 0.0 


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.0052
     2       2     0.35       0.1618     0.5012
     3       3     0.2315     0.2987     0.4866
     4       4     0.35       0.1618     0.5012
     5       5     0.1182     0.3666     0.481 
     6       6     0.4543     0.621      0.4934
     7       7     0.3717     0.2878     0.991 
     8       8     0.3621     0.5788     0.4913
     9       9     0.5        0.0        0.4339
    10      10     0.472      0.4429     0.5373
    11       2     0.65       0.8382     0.5012
    12       3     0.7685     0.7013     0.4866
    13       4     0.65       0.8382     0.5012
    14       5     0.8818     0.6334     0.481 
    15       6     0.5457     0.379      0.4934
    16       7     0.6283     0.7122     0.991 
    17       8     0.6379     0.4212     0.4913
    18      10     0.528      0.5571     0.5373
    19       1     0.5        0.5        0.9948
    20       2     0.15       0.6618     0.4988
    21       3     0.2685     0.7987     0.5134
    22       4     0.15       0.6618     0.4988
    23       5     0.3818     0.8666     0.519 
    24       6     0.0457     0.121      0.5066
    25       7     0.1283     0.7878     0.009 
    26       8     0.1379     0.0788     0.5087
    27       9     0.0        0.5        0.5661
    28      10     0.028      0.9429     0.4627
    29       2     0.85       0.3382     0.4988
    30       3     0.7315     0.2013     0.5134
    31       4     0.85       0.3382     0.4988
    32       5     0.6182     0.1334     0.519 
    33       6     0.9543     0.879      0.5066
    34       7     0.8717     0.2122     0.009 
    35       8     0.8621     0.9212     0.5087
    36      10     0.972      0.0571     0.4627


X-ray density (g/cm cub.)   =      3.73

MU (1/cm) =     219.314    Mass attenuation coefficient (cm**2/g) =     58.853

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

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

    1   Al   ,Al             2.316       10
                                                 1.9237       7
                                                 1.9125       8
                                                 1.8968       8
                                                 1.4249      10
                                                 1.66        10
                                                 1.9237       7
                                                 1.9125       8
                                                 1.8968       8
                                                 1.4249      10
                                                 1.66        10
    2   Al   ,Al             2.316        4
                                                 1.7432       7
                                                 1.7924       7
                                                 1.7175       9
                                                 1.7497       8
    3   Al   ,Al             2.316        4
                                                 1.8257       7
                                                 1.805        7
                                                 2.1639      10
                                                 1.8586       8
    4   Ge   ,Ge             2.412        5
                                                 1.7432       7
                                                 1.7924       7
                                                 1.7175       9
                                                 2.3838      10
                                                 1.7497       8
    5   Pb   ,Pb             3.144       10
                                                 2.5243       7
                                                 2.4902       7
                                                 2.4958       8
                                                 2.7811      10
                                                 2.2489       8
                                                 1.401        9
                                                 3.0074       9
                                                 2.7196       7
                                                 2.6302       7
                                                 2.6596      10
    6   Pb   ,Pb             3.144       14
                                                 3.042        7
                                                 3.0487       7
                                                 3.0176       8
                                                 0.7795       8
                                                 3.0294       8
                                                 2.9787       9
                                                 1.4002      10
                                                 3.1217      10
                                                 2.0968       7
                                                 2.1066       7
                                                 2.0985       8
                                                 3.1411      10
                                                 0.7638      10
                                                 2.8928      10
    7    O                   3.264       14
                                                 2.9213       7
                                                 2.9213       7
                                                 2.6985       8
                                                 2.6976       8
                                                 2.7693       9
                                                 2.94         9
                                                 2.1444      10
                                                 1.9514      10
                                                 2.7165       8
                                                 2.7156       8
                                                 2.8956      10
                                                 2.7558      10
                                                 2.8549       8
                                                 2.8015       8
    8    O                   3.264       14
                                                 2.6976       7
                                                 2.6985       7
                                                 2.9213       8
                                                 2.9213       8
                                                 1.3597      10
                                                 3.098       10
                                                 2.7156       7
                                                 2.7165       7
                                                 2.4447       8
                                                 1.2898      10
                                                 3.068       10
                                                 2.8549       7
                                                 2.8015       7
                                                 2.8509       9
    9   O    ,O              3.264        8
                                                 2.94         7
                                                 2.7693       7
                                                 2.9213       9
                                                 2.9213       9
                                                 2.94         7
                                                 2.7693       7
                                                 2.8509       8
                                                 2.8509       8
   10   O    ,O              3.264       13
                                                 1.9514       7
                                                 2.1444       7
                                                 3.098        8
                                                 1.3597       8
                                                 2.9213      10
                                                 2.9213      10
                                                 2.7558       7
                                                 2.8956       7
                                                 3.068        8
                                                 1.2898       8
                                                 3.0838      10
                                                 0.9879      10
                                                 3.0838      10

  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  8.104  16.208   0.092   97.69    4       17.6      397.3
    2   0   2   0 11.404  22.808   0.128   48.27    2       29.1      269.5
    3   2   0   0 11.595  23.19    0.13    46.62    2       14.2       62.1
    4   1   2   0 12.815  25.629   0.144   37.79    4       28.6      407.6
    5   2   1   0 12.943  25.887   0.145   37.0     4       41.1      820.0
    6   0   0   1 15.288  30.577   0.171   25.96    2       73.8      929.4
    7   0   1   1 16.356  32.712   0.183   22.45    4        0.2        0.0
    8   2   2   0 16.376  32.753   0.183   22.39    4       33.8      336.7
    9   1   0   1 16.39   32.781   0.183   22.34    4        1.2        0.4
   10   1   1   1 17.397  34.795   0.194   19.63    8       13.2       90.5
   11   1   3   0 18.249  36.499   0.203   17.68    4       28.7      191.9
   12   3   1   0 18.499  36.997   0.206   17.16    4       18.7       78.9
   13   0   2   1 19.243  38.486   0.214   15.73    4        5.0        5.2
   14   2   0   1 19.363  38.725   0.215   15.51    4       29.1      172.3
   15   1   2   1 20.155  40.31    0.224   14.19    8       38.5      553.5
   16   2   1   1 20.241  40.482   0.225   14.06    8        6.5       15.8
   17   2   3   0 20.994  41.989   0.233   12.95    4       35.1      210.3
   18   3   2   0 21.133  42.267   0.234   12.76    4       18.7       58.5
   19   2   2   1 22.708  45.415   0.251   10.86    8       11.2       35.9
   20   0   4   0 23.294  46.588   0.257   10.25    2       16.7       18.7
   21   0   3   1 23.381  46.763   0.258   10.16    4        2.9        1.1
   22   3   0   1 23.611  47.222   0.26     9.94    4        1.1        0.2
   23   4   0   0 23.702  47.404   0.261    9.85    2       48.2      150.4
   24   1   4   0 24.081  48.161   0.265    9.51    4       11.7       17.1
   25   1   3   1 24.166  48.331   0.266    9.43    8       26.9      179.0
   26   3   1   1 24.365  48.73    0.268    9.26    8        8.7       18.4
   27   4   1   0 24.454  48.908   0.269    9.18    4       15.6       29.4
   28   3   3   0 25.019  50.038   0.275    8.72    4       31.7      114.8
   29   2   4   0 26.334  52.667   0.288    7.76    4        9.7        9.5
   30   2   3   1 26.413  52.827   0.289    7.7     8        3.6        2.6
   31   3   2   1 26.53   53.061   0.29     7.63    8       27.5      151.6
   32   4   2   0 26.614  53.228   0.291    7.57    4       23.1       53.0
   33   0   4   1 28.379  56.757   0.309    6.54    4       50.9      222.4
   34   4   0   1 28.734  57.468   0.312    6.36    4       26.6       59.1
   35   1   4   1 29.065  58.13    0.315    6.2     8        9.4       14.5
   36   4   1   1 29.394  58.787   0.319    6.04    8       12.4       24.5
   37   3   4   0 29.819  59.639   0.323    5.85    4        5.2        2.1
   38   3   3   1 29.893  59.786   0.324    5.82    8       60.5      560.5
   39   4   3   0 29.971  59.941   0.324    5.79    4        1.6        0.2
   40   1   5   0 30.293  60.587   0.327    5.65    4        2.7        0.5
   41   5   1   0 30.805  61.609   0.332    5.44    4        2.7        0.5
   42   2   4   1 31.067  62.135   0.335    5.34    8        6.0        5.1
   43   4   2   1 31.32   62.64    0.337    5.25    8       20.7       59.3
   44   0   0   2 31.827  63.654   0.342    5.07    2       99.2      327.3
   45   2   5   0 32.25   64.5     0.346    4.92    4       27.1       47.5
   46   0   1   2 32.448  64.897   0.348    4.86    4        2.0        0.3
   47   1   0   2 32.469  64.938   0.348    4.85    4        1.2        0.1
   48   5   2   0 32.682  65.365   0.351    4.78    4       37.5       88.5
   49   1   1   2 33.084  66.168   0.354    4.66    8        7.8        7.4
   50   0   5   1 34.073  68.145   0.364    4.38    4        1.4        0.1
   51   3   4   1 34.253  68.506   0.365    4.33    8       20.2       46.6
   52   0   2   2 34.278  68.555   0.366    4.33    4       20.3       23.3
   53   4   4   0 34.325  68.651   0.366    4.31    4       31.6       56.5
   54   2   0   2 34.358  68.715   0.366    4.3     4       10.7        6.5
   55   4   3   1 34.393  68.787   0.367    4.3     8        4.1        1.9
   56   5   0   1 34.573  69.147   0.368    4.25    4        0.3        0.0
   57   1   5   1 34.693  69.387   0.369    4.22    8       34.1      129.1
   58   1   2   2 34.897  69.793   0.371    4.17    8       18.7       38.4
   59   2   1   2 34.956  69.913   0.372    4.16    8       26.0       73.7
   60   5   1   1 35.17   70.34    0.374    4.1     8        7.7        6.4
   61   3   5   0 35.38   70.76    0.376    4.06    4       16.9       15.1
   62   5   3   0 35.696  71.391   0.379    3.99    4       12.1        7.6
   63   0   6   0 36.383  72.766   0.385    3.84    2       30.3       23.2
   64   2   5   1 36.527  73.055   0.386    3.81    8       34.8      121.6
   65   2   2   2 36.726  73.453   0.388    3.77    8       23.2       53.4
   66   5   2   1 36.936  73.872   0.39     3.73    8       43.7      187.5
   67   1   6   0 36.987  73.973   0.391    3.72    4       21.1       21.8
   68   6   0   0 37.083  74.166   0.391    3.7     2       32.7       26.1
   69   0   3   2 37.231  74.463   0.393    3.68    4        5.4        1.4
   70   3   0   2 37.405  74.811   0.394    3.65    4        0.6        0.0
   71   6   1   0 37.664  75.327   0.397    3.6     4       27.9       36.8
   72   1   3   2 37.83   75.661   0.398    3.57    8       23.8       53.1
   73   3   1   2 37.984  75.968   0.399    3.55    8       18.3       31.3
   74   4   4   1 38.498  76.997   0.404    3.46    8       29.8       80.8
   75   2   6   0 38.778  77.556   0.407    3.42    4        4.1        0.7
   76   6   2   0 39.388  78.776   0.412    3.33    4        6.6        1.9
   77   3   5   1 39.51   79.02    0.413    3.32    8       18.8       30.9
   78   4   5   0 39.578  79.157   0.414    3.31    4       24.2       25.5
   79   2   3   2 39.609  79.218   0.414    3.31    8       20.4       36.0
   80   3   2   2 39.704  79.408   0.415    3.29    8       14.0       17.1
   81   5   4   0 39.749  79.498   0.415    3.29    4       15.1        9.8
   82   5   3   1 39.814  79.627   0.416    3.28    8       12.0       12.5
   83   0   6   1 40.477  80.954   0.421    3.2     4       18.9       15.0
   84   1   6   1 41.062  82.124   0.426    3.13    8        3.4        0.9
   85   6   0   1 41.156  82.311   0.427    3.12    4       14.2        8.3
   86   0   4   2 41.235  82.471   0.428    3.11    4       14.5        8.6
   87   4   0   2 41.536  83.072   0.43     3.08    4       32.2       42.1
   88   3   6   0 41.713  83.426   0.432    3.07    4        2.7        0.3
   89   6   1   1 41.72   83.44    0.432    3.06    8        4.6        1.7
   90   1   4   2 41.818  83.637   0.433    3.06    8        5.6        2.5
   91   4   1   2 42.1    84.199   0.435    3.03    8       13.0       13.4
   92   6   3   0 42.219  84.439   0.436    3.02    4       23.0       21.0
   93   3   3   2 42.531  85.062   0.439    2.99    8       25.4       50.6
   94   2   6   1 42.808  85.616   0.441    2.97    8       17.2       23.1
   95   6   2   1 43.406  86.813   0.446    2.92    8        4.7        1.7
   96   2   4   2 43.56   87.12    0.447    2.91    8        6.9        3.6
   97   4   5   1 43.594  87.187   0.448    2.91    8       23.5       42.2
   98   5   4   1 43.762  87.523   0.449    2.9     8       28.4       61.5
   99   4   2   2 43.784  87.569   0.449    2.9     8       16.0       19.5
  100   1   7   0 44.371  88.742   0.454    2.86    4       23.0       19.9
  101   5   5   0 44.818  89.637   0.458    2.84    4        6.9        1.8


  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   8.104  16.208  5.46404      397.3     42.7     43.2     5.6
    2   0   2   0  11.404  22.808  3.8957       269.5     29.0     29.2     5.6
    3   2   0   0  11.595  23.19   3.8324        62.1      6.7      6.7     5.6
    4   1   2   0  12.815  25.629  3.47287      407.6     43.9     44.0     5.6
    5   2   1   0  12.943  25.887  3.43891      820.0     88.2     88.6     5.6
    6   0   0   1  15.288  30.577  2.9213       929.4    100.0    100.0     5.6
    7   2   2   0  16.376  32.753  2.73202      337.2     36.3     36.2     5.6
    8   1   1   1  17.397  34.795  2.57622       90.5      9.7      9.7     5.7
    9   1   3   0  18.249  36.499  2.45976      191.9     20.6     20.5     5.7
   10   3   1   0  18.499  36.997  2.42774       78.9      8.5      8.4     5.7
   11   2   0   1  19.363  38.725  2.32329      172.3     18.5     18.4     5.7
   12   1   2   1  20.155  40.31   2.23556      553.5     59.6     59.0     5.7
   13   2   1   1  20.241  40.482  2.22642       15.8      1.7      1.7     5.7
   14   2   3   0  20.994  41.989  2.14996      210.3     22.6     22.4     5.7
   15   3   2   0  21.133  42.267  2.13645       58.5      6.3      6.2     5.7
   16   2   2   1  22.708  45.415  1.99539       35.9      3.9      3.8     5.7
   17   0   4   0  23.294  46.588  1.94785       18.7      2.0      2.0     5.7
   18   4   0   0  23.702  47.404  1.9162       150.4     16.2     15.9     5.7
   19   1   4   0  24.081  48.161  1.88784       17.1      1.8      1.8     5.7
   20   1   3   1  24.166  48.331  1.88159      179.0     19.3     18.9     5.7
   21   3   1   1  24.365  48.73   1.86714       18.4      2.0      1.9     5.7
   22   4   1   0  24.454  48.908  1.86075       29.4      3.2      3.1     5.7
   23   3   3   0  25.019  50.038  1.82135      114.8     12.3     12.1     5.7
   24   2   4   0  26.334  52.667  1.73644        9.5      1.0      1.0     5.8
   25   3   2   1  26.53   53.061  1.72449      151.6     16.3     15.9     5.8
   26   4   2   0  26.614  53.228  1.71945       53.0      5.7      5.6     5.8
   27   0   4   1  28.379  56.757  1.62063      222.4     23.9     23.3     5.8
   28   4   0   1  28.734  57.468  1.60226       59.1      6.4      6.2     5.8
   29   1   4   1  29.065  58.13   1.58557       14.5      1.6      1.5     5.8
   30   4   1   1  29.394  58.787  1.56942       24.5      2.6      2.6     5.8
   31   3   3   1  29.893  59.786  1.54556      560.5     60.3     58.4     5.8
   32   4   2   1  31.32   62.64   1.48182       59.3      6.4      6.1     5.8
   33   0   0   2  31.827  63.654  1.46065      327.3     35.2     33.9     5.9
   34   2   5   0  32.25   64.5    1.44351       47.5      5.1      4.9     5.9
   35   5   2   0  32.682  65.365  1.42649       88.5      9.5      9.1     5.9
   36   3   4   1  34.253  68.506  1.36853       69.9      7.5      7.2     5.9
   37   4   4   0  34.325  68.651  1.36601       56.5      6.1      5.8     5.9
   38   1   5   1  34.693  69.387  1.3533       129.1     13.9     13.2     5.9
   39   1   2   2  34.897  69.793  1.34641       38.4      4.1      3.9     5.9
   40   2   1   2  34.956  69.913  1.34441       73.7      7.9      7.5     5.9
   41   3   5   0  35.38   70.76   1.33036       15.1      1.6      1.5     5.9
   42   0   6   0  36.383  72.766  1.29857       23.2      2.5      2.4     6.0
   43   2   5   1  36.527  73.055  1.29414      121.6     13.1     12.4     6.0
   44   2   2   2  36.726  73.453  1.28811       53.4      5.7      5.4     6.0
   45   5   2   1  36.936  73.872  1.28183      187.5     20.2     19.1     6.0
   46   1   6   0  36.987  73.973  1.28032       21.8      2.4      2.2     6.0
   47   6   0   0  37.083  74.166  1.27747       26.1      2.8      2.7     6.0
   48   6   1   0  37.664  75.327  1.26063       36.8      4.0      3.7     6.0
   49   1   3   2  37.83   75.661  1.25591       53.1      5.7      5.4     6.0
   50   3   1   2  37.984  75.968  1.25158       31.3      3.4      3.2     6.0
   51   4   4   1  38.498  76.997  1.23741       80.8      8.7      8.2     6.0
   52   3   5   1  39.51   79.02   1.21073       30.9      3.3      3.1     6.0
   53   4   5   0  39.578  79.157  1.20898       25.5      2.7      2.6     6.0
   54   2   3   2  39.609  79.218  1.2082        36.0      3.9      3.6     6.0
   55   3   2   2  39.704  79.408  1.20578       17.1      1.8      1.7     6.0
   56   5   4   0  39.749  79.498  1.20464        9.8      1.1      1.0     6.0
   57   5   3   1  39.814  79.627  1.20301       12.5      1.3      1.3     6.0
   58   0   6   1  40.477  80.954  1.18661       15.0      1.6      1.5     6.1
   59   4   0   2  41.536  83.072  1.16165       42.1      4.5      4.2     6.1
   60   4   1   2  42.1    84.199  1.14895       13.4      1.4      1.3     6.1
   61   6   3   0  42.219  84.439  1.1463        21.0      2.3      2.1     6.1
   62   3   3   2  42.531  85.062  1.13949       50.6      5.4      5.0     6.1
   63   2   6   1  42.808  85.616  1.13352       23.1      2.5      2.3     6.1
   64   4   5   1  43.594  87.187  1.1171        42.2      4.5      4.2     6.2
   65   5   4   1  43.762  87.523  1.11367       81.0      8.7      8.0     6.2
   66   1   7   0  44.371  88.742  1.1015        19.9      2.1      2.0     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)