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       ***
                  ***********************
SPODUMENE

7, beta, II, syn, DF

LiAl[Si(2)O(6)]


Tetragonal  P 4(3)2(1)2  Z = 4

R =0.0483          NR =572

7 .7 .1993

Ref.Str.:

         Clarke P.T., Spink J.M. (1969)

         * Z. Kristallogr., 130, 420-426

Reserv:

         B(ij) see in original. S.O.L.

                   Initial data from BDM-file 

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

             a =   7.534    alpha =   90.0 
             b =   7.534    beta  =   90.0 
             c =   9.158    gamma =   90.0 

    Unit cell volume (cub. angs.) =   519.82

    Molar volume ( cub.cm/mol.) =    78.28

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

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

   1 0.3322  0.1223  0.2388   0.0    Si    = 0.67, Al    = 0.33
   2 0.4174  0.4174  0.0      0.0    Si    = 0.67, Al    = 0.33
   3 0.4426  0.1216  0.3947   0.0    O     = 1.00
   4 0.1243  0.1153  0.3001   0.0    O     = 1.00
   5 0.3654  0.3048  0.1468   0.0    O     = 1.00
   6 0.0826  0.1982  0.4944   0.0    Li    = 0.5 , Li    = 0.0 


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.3322     0.1223     0.2388
     2       2     0.4174     0.4174     0.0   
     3       3     0.4426     0.1216     0.3947
     4       4     0.1243     0.1153     0.3001
     5       5     0.3654     0.3048     0.1468
     6       6     0.0826     0.1982     0.4944
     7       1     0.1223     0.3322     0.7612
     8       3     0.1216     0.4426     0.6053
     9       4     0.1153     0.1243     0.6999
    10       5     0.3048     0.3654     0.8532
    11       6     0.1982     0.0826     0.5056
    12       1     0.3777     0.8322     0.9888
    13       1     0.6678     0.8777     0.7388
    14       1     0.6223     0.1678     0.4888
    15       2     0.0826     0.9174     0.75  
    16       2     0.5826     0.5826     0.5   
    17       2     0.9174     0.0826     0.25  
    18       3     0.3784     0.9426     0.1447
    19       3     0.5574     0.8784     0.8947
    20       3     0.6216     0.0574     0.6447
    21       4     0.3847     0.6243     0.0501
    22       4     0.8757     0.8847     0.8001
    23       4     0.6153     0.3757     0.5501
    24       5     0.1952     0.8654     0.8968
    25       5     0.6346     0.6952     0.6468
    26       5     0.8048     0.1346     0.3968
    27       6     0.3018     0.5826     0.2444
    28       6     0.9174     0.8018     0.9944
    29       6     0.6982     0.4174     0.7444
    30       1     0.1678     0.6223     0.5112
    31       1     0.8777     0.6678     0.2612
    32       1     0.8322     0.3777     0.0112
    33       3     0.0574     0.6216     0.3553
    34       3     0.8784     0.5574     0.1053
    35       3     0.9426     0.3784     0.8553
    36       4     0.3757     0.6153     0.4499
    37       4     0.8847     0.8757     0.1999
    38       4     0.6243     0.3847     0.9499
    39       5     0.1346     0.8048     0.6032
    40       5     0.6952     0.6346     0.3532
    41       5     0.8654     0.1952     0.1032
    42       6     0.4174     0.6982     0.2556
    43       6     0.8018     0.9174     0.0056
    44       6     0.5826     0.3018     0.7556


X-ray density (g/cm cub.)   =      2.38

MU (1/cm) =      74.447    Mass attenuation coefficient (cm**2/g) =     31.317

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

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

    1   Si   ,Al             2.316        4
                                                 1.6524       3
                                                 1.6647       4
                                                 1.6318       5
                                                 1.6422       3
    2   Si   ,Al             2.316        4
                                                 1.6372       5
                                                 1.6372       5
                                                 1.6435       4
                                                 1.6435       4
    3    O                   3.264        6
                                                 2.5502       4
                                                 2.7198       5
                                                 2.7008       3
                                                 2.7008       3
                                                 2.7172       4
                                                 2.7306       5
    4    O                   3.264        6
                                                 2.5502       3
                                                 2.7035       5
                                                 2.7172       3
                                                 2.569        5
                                                 2.7128       4
                                                 2.7237       5
    5    O                   3.264        6
                                                 2.7198       3
                                                 2.7035       4
                                                 2.7652       5
                                                 2.7306       3
                                                 2.569        4
                                                 2.7237       4
    6   Li   ,Li             2.448        4
                                                 1.9118       4
                                                 2.1233       3
                                                 1.978        4
                                                 2.3257       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  7.608  15.216   0.086  111.15    8       12.5       51.6
    2   1   1   0  8.314  16.627   0.094   92.72    4        9.4       12.1
    3   1   1   1  9.629  19.259   0.109   68.56    8       32.8      217.8
    4   1   0   2 11.353  22.706   0.128   48.72    8       71.1      729.6
    5   2   0   0 11.799  23.598   0.133   44.95    4        1.0        0.1
    6   2   0   1 12.774  25.548   0.144   38.05    8      147.0     2432.9
    7   1   1   2 12.816  25.632   0.144   37.79    8       64.8      469.8
    8   2   1   0 13.216  26.431   0.148   35.41    8        6.4        4.4
    9   2   1   1 14.099  28.198   0.158   30.87   16       38.5      271.2
   10   2   0   2 15.354  30.708   0.172   25.73    8        3.3        0.8
   11   1   0   3 15.799  31.597   0.177   24.19    8       11.6        9.6
   12   2   1   2 16.489  32.979   0.184   22.05   16        6.7        5.9
   13   2   2   0 16.809  33.618   0.188   21.15    4       12.0        4.5
   14   1   1   3 16.907  33.814   0.189   20.89    8       27.6       47.1
   15   2   2   1 17.528  35.055   0.195   19.31    8        3.2        0.6
   16   3   0   1 18.545  37.089   0.206   17.06    8        7.7        3.0
   17   3   1   0 18.863  37.727   0.21    16.43    8        5.3        1.4
   18   2   0   3 18.952  37.905   0.211   16.26    8        0.5        0.0
   19   3   1   1 19.516  39.033   0.217   15.24   16       15.0       20.3
   20   2   2   2 19.545  39.09    0.217   15.19    8       47.1       99.7
   21   0   0   4 19.66   39.32    0.218   15.0     2       55.8       34.6
   22   2   1   3 19.907  39.814   0.221   14.59   16       31.4       85.3
   23   3   0   2 20.476  40.953   0.227   13.7     8        9.3        3.5
   24   1   0   4 20.587  41.174   0.228   13.53    8       31.4       39.6
   25   3   1   2 21.374  42.748   0.237   12.44   16       32.2       76.3
   26   1   1   4 21.481  42.962   0.238   12.31    8       27.3       27.2
   27   3   2   0 21.631  43.263   0.239   12.11    8       13.5        6.6
   28   3   2   1 22.216  44.433   0.245   11.41   16        5.7        2.2
   29   2   2   3 22.569  45.137   0.249   11.01    8        9.6        3.0
   30   2   0   4 23.185  46.371   0.256   10.36    8        2.8        0.2
   31   3   0   3 23.402  46.803   0.258   10.14    8       72.0      155.8
   32   3   2   2 23.904  47.808   0.263    9.67   16       38.4       84.5
   33   2   1   4 24.002  48.004   0.264    9.58   16       29.5       49.5
   34   4   0   0 24.14   48.279   0.265    9.45    4      136.3      260.0
   35   3   1   3 24.213  48.425   0.266    9.39   16       61.8      212.4
   36   4   0   1 24.678  49.356   0.271    8.99    8        0.8        0.0
   37   4   1   0 24.932  49.865   0.274    8.78    8       18.0        8.5
   38   4   1   1 25.459  50.917   0.279    8.38   16        7.3        2.6
   39   1   0   5 25.645  51.291   0.281    8.24    8        8.8        1.9
   40   3   3   0 25.707  51.414   0.282    8.19    4        3.6        0.2
   41   3   3   1 26.222  52.444   0.287    7.83    8       10.7        2.6
   42   4   0   2 26.245  52.49    0.287    7.82    8       35.2       28.6
   43   2   2   4 26.336  52.673   0.288    7.75    8        1.5        0.1
   44   1   1   5 26.405  52.81    0.289    7.71    8       15.0        5.1
   45   3   2   3 26.534  53.067   0.29     7.62   16       15.9       11.4
   46   4   1   2 26.992  53.985   0.295    7.33   16       33.1       47.5
   47   3   0   4 27.082  54.165   0.296    7.28    8       19.3        8.0
   48   4   2   0 27.209  54.417   0.297    7.2     8        7.5        1.2
   49   4   2   1 27.704  55.408   0.302    6.91   16       42.6       74.3
   50   3   3   2 27.726  55.452   0.302    6.9     8       23.3       11.0
   51   3   1   4 27.814  55.629   0.303    6.85   16       35.7       51.6
   52   2   0   5 27.88   55.761   0.304    6.81    8       73.2      108.0
   53   2   1   5 28.599  57.198   0.311    6.43   16       24.2       22.2
   54   4   0   3 28.721  57.442   0.312    6.37    8        8.6        1.4
   55   4   2   2 29.156  58.313   0.316    6.16   16        5.5        1.1
   56   4   1   3 29.426  58.852   0.319    6.03   16        8.6        2.6
   57   3   2   4 29.939  59.879   0.324    5.8    16       48.0       79.1
   58   3   3   3 30.121  60.241   0.326    5.72    8       45.1       34.4
   59   2   2   5 30.689  61.378   0.331    5.49    8        5.8        0.5
   60   4   3   0 30.744  61.488   0.332    5.47    8       12.0        2.3
   61   1   0   6 30.992  61.983   0.334    5.37    8       32.9       17.2
   62   4   3   1 31.203  62.407   0.336    5.29   16       16.8        8.9
   63   5   0   1 31.203  62.407   0.336    5.29    8        5.4        0.5
   64   3   0   5 31.367  62.734   0.338    5.23    8       54.8       46.5
   65   5   1   0 31.421  62.843   0.338    5.21    8       18.7        5.4
   66   4   2   3 31.483  62.965   0.339    5.19   16       17.7        9.7
   67   1   1   6 31.666  63.332   0.341    5.12    8       10.0        1.5
   68   5   1   1 31.875  63.75    0.343    5.05   16       37.3       41.7
   69   4   0   4 31.976  63.953   0.344    5.01    8       48.6       35.0
   70   3   1   5 32.037  64.074   0.344    4.99   16       32.5       31.2
   71   4   3   2 32.559  65.118   0.349    4.82   16       13.5        5.2
   72   5   0   2 32.559  65.118   0.349    4.82    8       85.8      105.2
   73   4   1   4 32.639  65.278   0.35     4.8    16       10.2        2.9
   74   2   0   6 32.991  65.983   0.353    4.69    8        5.1        0.4
   75   5   1   2 33.216  66.432   0.356    4.62   16       59.0       95.1
   76   3   3   4 33.295  66.59    0.356    4.6     8       61.0       50.6
   77   5   2   0 33.407  66.814   0.357    4.56    8        9.1        1.1
   78   2   1   6 33.644  67.288   0.36     4.5    16       22.5       13.4
   79   5   2   1 33.846  67.693   0.362    4.44   16       51.5       69.6
   80   3   2   5 34.003  68.007   0.363    4.4    16       33.8       29.7
   81   4   2   4 34.588  69.176   0.368    4.25   16       13.9        4.8
   82   4   3   3 34.756  69.513   0.37     4.2    16       49.9       61.9
   83   5   0   3 34.756  69.513   0.37     4.2     8       35.6       15.7
   84   5   2   2 35.149  70.298   0.374    4.11   16        8.0        1.6
   85   4   4   0 35.335  70.671   0.375    4.07    4       52.3       16.4
   86   5   1   3 35.393  70.786   0.376    4.05   16       36.7       32.3
   87   2   2   6 35.566  71.132   0.378    4.01    8      104.1      128.7
   88   4   4   1 35.764  71.527   0.379    3.97    8       11.8        1.6
   89   4   0   5 35.917  71.834   0.381    3.94    8        2.0        0.0
   90   3   0   6 36.197  72.393   0.383    3.88    8        9.0        0.9
   91   4   1   5 36.545  73.09    0.387    3.81   16       17.0        6.5
   92   5   3   0 36.595  73.191   0.387    3.8     8        0.1        0.0
   93   1   0   7 36.697  73.394   0.388    3.78    8       17.3        3.4
   94   3   1   6 36.823  73.646   0.389    3.75   16        6.2        0.9
   95   5   3   1 37.018  74.036   0.391    3.72   16       22.4       11.1
   96   4   4   2 37.037  74.073   0.391    3.71    8       12.6        1.7
   97   3   3   5 37.169  74.338   0.392    3.69    8       21.3        5.0
   98   5   2   3 37.276  74.551   0.393    3.67   16       48.9       51.9
   99   1   1   7 37.32   74.64    0.394    3.66    8       15.4        2.6
  100   4   3   4 37.733  75.466   0.397    3.59   16        8.0        1.4
  101   5   0   4 37.733  75.466   0.397    3.59    8       14.6        2.3
  102   6   0   0 37.839  75.678   0.398    3.57    4        7.6        0.3
  103   6   0   1 38.256  76.513   0.402    3.5     8       46.3       22.2
  104   5   3   2 38.275  76.55    0.402    3.5    16       48.0       47.8
  105   5   1   4 38.35   76.7     0.403    3.49   16       39.4       32.0
  106   4   2   5 38.406  76.812   0.403    3.48   16       66.7       91.6
  107   6   1   0 38.455  76.911   0.404    3.47    8       49.7       25.4
  108   2   0   7 38.555  77.11    0.405    3.46    8       68.7       48.3
  109   3   2   6 38.679  77.358   0.406    3.44   16       30.7       19.2
  110   6   1   1 38.871  77.742   0.407    3.41   16       31.8       20.4
  111   4   4   3 39.124  78.249   0.41     3.37    8        8.9        0.8
  112   2   1   7 39.168  78.336   0.41     3.37   16       38.1       29.0
  113   6   0   2 39.501  79.002   0.413    3.32    8        5.9        0.3
  114   6   1   2 40.11   80.22    0.418    3.24   16       24.0       11.1
  115   5   2   4 40.184  80.367   0.419    3.23   16       45.5       39.6
  116   6   2   0 40.288  80.575   0.42     3.22    8       14.9        2.1
  117   5   3   3 40.343  80.686   0.42     3.21   16       52.3       52.1
  118   4   0   6 40.509  81.017   0.422    3.19    8       25.5        6.1
  119   6   2   1 40.698  81.396   0.423    3.17   16       11.0        2.3
  120   5   4   0 40.894  81.788   0.425    3.15    8       36.1       12.1
  121   2   2   7 40.992  81.984   0.426    3.14    8        8.7        0.7
  122   4   1   6 41.114  82.228   0.427    3.13   16        6.2        0.7
  123   5   4   1 41.303  82.606   0.428    3.11   16       11.6        2.5
  124   4   3   5 41.45   82.899   0.43     3.09   16       22.1        9.0
  125   5   0   5 41.45   82.899   0.43     3.09    8       12.0        1.3
  126   6   0   3 41.553  83.106   0.431    3.08    8        4.8        0.2
  127   3   0   7 41.596  83.192   0.431    3.08    8       37.6       12.9
  128   3   3   6 41.718  83.435   0.432    3.06    8       15.4        2.2
  129   6   2   2 41.924  83.849   0.434    3.05   16        5.0        0.4
  130   4   4   4 41.997  83.995   0.434    3.04    8       44.0       17.4
  131   5   1   5 42.052  84.105   0.435    3.03   16       19.9        7.1
  132   6   1   3 42.156  84.311   0.436    3.02   16       16.0        4.6
  133   3   1   7 42.198  84.397   0.436    3.02   16       20.7        7.6
  134   0   0   8 42.29   84.58    0.437    3.01    2       83.6       15.6
  135   5   4   2 42.526  85.052   0.439    2.99   16       55.7       55.1
  136   1   0   8 42.891  85.782   0.442    2.96    8        1.1        0.0
  137   4   2   6 42.921  85.842   0.442    2.96   16        4.7        0.4
  138   5   3   4 43.2    86.399   0.444    2.94   16        8.3        1.2
  139   6   3   0 43.303  86.605   0.445    2.93    8       42.0       15.3
  140   1   1   8 43.491  86.982   0.447    2.92    8        9.7        0.8
  141   6   3   1 43.708  87.417   0.449    2.9    16       38.8       25.9
  142   5   2   5 43.854  87.708   0.45     2.89   16       19.0        6.2
  143   6   2   3 43.957  87.913   0.451    2.89   16       17.0        4.9
  144   3   2   7 43.999  87.999   0.451    2.88   16       32.4       17.9
  145   6   0   4 44.399  88.797   0.454    2.86    8        7.5        0.5
  146   5   4   3 44.556  89.112   0.455    2.85   16       23.7        9.5
  147   2   0   8 44.689  89.379   0.456    2.84    8        1.3        0.0
  148   6   3   2 44.925  89.85    0.458    2.83   16       19.7        6.5
  149   6   1   4 44.998  89.995   0.459    2.83   16       20.1        6.8


  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   0   1   7.608  15.216  5.81818       51.6      2.1      2.1     5.6
    2   1   1   1   9.629  19.259  4.60489      217.8      9.0      9.0     5.6
    3   1   0   2  11.353  22.706  3.91297      729.6     30.0     30.1     5.6
    4   2   0   1  12.774  25.548  3.48379     2432.9    100.0    100.0     5.6
    5   1   1   2  12.816  25.632  3.47254      469.8     19.3     19.3     5.6
    6   2   1   1  14.099  28.198  3.16209      271.2     11.1     11.1     5.6
    7   1   1   3  16.907  33.814  2.64864       47.1      1.9      1.9     5.7
    8   2   2   2  19.545  39.09   2.30244       99.7      4.1      4.1     5.7
    9   0   0   4  19.66   39.32   2.2895        34.6      1.4      1.4     5.7
   10   2   1   3  19.907  39.814  2.26224       85.3      3.5      3.5     5.7
   11   1   0   4  20.587  41.174  2.19058       39.6      1.6      1.6     5.7
   12   3   1   2  21.374  42.748  2.1135        76.3      3.1      3.1     5.7
   13   1   1   4  21.481  42.962  2.10347       27.2      1.1      1.1     5.7
   14   3   0   3  23.402  46.803  1.93939      155.8      6.4      6.3     5.7
   15   3   2   2  23.904  47.808  1.90098       84.5      3.5      3.4     5.7
   16   2   1   4  24.002  48.004  1.89367       49.5      2.0      2.0     5.7
   17   4   0   0  24.14   48.279  1.8835       260.0     10.7     10.5     5.7
   18   3   1   3  24.213  48.425  1.87816      212.4      8.7      8.5     5.7
   19   4   0   2  26.245  52.49   1.74189       31.3      1.3      1.3     5.8
   20   4   1   2  26.992  53.985  1.69713       47.5      2.0      1.9     5.8
   21   4   2   1  27.704  55.408  1.65685       85.3      3.5      3.4     5.8
   22   3   1   4  27.814  55.629  1.65081       51.6      2.1      2.1     5.8
   23   2   0   5  27.88   55.761  1.64721      108.0      4.4      4.3     5.8
   24   3   2   4  29.939  59.879  1.54339       79.1      3.3      3.1     5.8
   25   3   3   3  30.121  60.241  1.53496       34.4      1.4      1.4     5.8
   26   3   0   5  31.367  62.734  1.47983       46.5      1.9      1.8     5.9
   27   5   1   1  31.875  63.75   1.45868       41.7      1.7      1.6     5.9
   28   4   0   4  31.976  63.953  1.45454       35.0      1.4      1.4     5.9
   29   3   1   5  32.037  64.074  1.45208       31.2      1.3      1.2     5.9
   30   5   0   2  32.559  65.118  1.4313       110.4      4.5      4.3     5.9
   31   5   1   2  33.216  66.432  1.40615       95.1      3.9      3.7     5.9
   32   3   3   4  33.295  66.59   1.40318       50.6      2.1      2.0     5.9
   33   5   2   1  33.846  67.693  1.38298       69.6      2.9      2.7     5.9
   34   3   2   5  34.003  68.007  1.37736       29.7      1.2      1.2     5.9
   35   4   3   3  34.756  69.513  1.35116       77.6      3.2      3.0     5.9
   36   5   1   3  35.393  70.786  1.32994       32.3      1.3      1.3     5.9
   37   2   2   6  35.566  71.132  1.32432      128.7      5.3      5.0     5.9
   38   5   2   3  37.276  74.551  1.27183       51.9      2.1      2.0     6.0
   39   5   3   2  38.275  76.55   1.24351       70.0      2.9      2.7     6.0
   40   5   1   4  38.35   76.7    1.24146       32.0      1.3      1.2     6.0
   41   4   2   5  38.406  76.812  1.23993       91.6      3.8      3.5     6.0
   42   6   1   0  38.455  76.911  1.23858       25.4      1.0      1.0     6.0
   43   2   0   7  38.555  77.11   1.23587       48.3      2.0      1.9     6.0
   44   2   1   7  39.168  78.336  1.21957       29.0      1.2      1.1     6.0
   45   5   2   4  40.184  80.367  1.19379       39.6      1.6      1.5     6.0
   46   5   3   3  40.343  80.686  1.18988       52.1      2.1      2.0     6.1
   47   5   4   2  42.526  85.052  1.13959       55.1      2.3      2.1     6.1
   48   6   3   1  43.708  87.417  1.11475       25.9      1.1      1.0     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)