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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ELDFELLITE

1

Na(Fe,Mg,Al)[SO4](2)


Monoclinic  C 2/m  Z = 2

C2/m

5 .8 .9

Ref.Str.:

         Balic-Zunic T., Garavelli A., Acquafredda P., Leonardsen E.,

         Jakobsson S.P. (2009) * Mineral. Mag., 73, 51-57

         R: from Eldfell volcano, Iceland.

         N.A.D.

                   Initial data from BDM-file 

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

             a =   8.043    alpha =   90.0 
             b =   5.139    beta  =   92.13
             c =   7.115    gamma =   90.0 

    Unit cell volume (cub. angs.) =   293.88

    Molar volume ( cub.cm/mol.) =    88.51

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

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

   1 0.0     0.0     0.5      1.5    Na    = 0.77, K     = 0.01
   2 0.0     0.0     0.0      0.6    Fe    = 0.82, Mg    = 0.08, Al    = 0.06
   3 0.37    0.0     0.212    0.6    S     = 0.99, P     = 0.03
   4 0.237   0.0     0.063    1.5    O     = 1.00
   5 0.285   0.0     0.375    1.5    O     = 1.00
   6 0.457   0.237   0.221    1.5    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.5   
     2       2     0.0        0.0        0.0   
     3       3     0.37       0.0        0.212 
     4       4     0.237      0.0        0.063 
     5       5     0.285      0.0        0.375 
     6       6     0.457      0.237      0.221 
     7       3     0.63       0.0        0.788 
     8       4     0.763      0.0        0.937 
     9       5     0.715      0.0        0.625 
    10       6     0.543      0.763      0.779 
    11       6     0.457      0.763      0.221 
    12       6     0.543      0.237      0.779 
    13       1     0.5        0.5        0.5   
    14       2     0.5        0.5        0.0   
    15       3     0.87       0.5        0.212 
    16       4     0.737      0.5        0.063 
    17       5     0.785      0.5        0.375 
    18       6     0.957      0.263      0.221 
    19       3     0.13       0.5        0.788 
    20       4     0.263      0.5        0.937 
    21       5     0.215      0.5        0.625 
    22       6     0.043      0.737      0.779 
    23       6     0.957      0.737      0.221 
    24       6     0.043      0.263      0.779 


X-ray density (g/cm cub.)   =      2.95

MU (1/cm) =     165.9      Mass attenuation coefficient (cm**2/g) =     56.312

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

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

    1   Na   ,K              3.028        6
                                                 2.4894       5
                                                 2.4894       5
                                                 2.4157       6
                                                 2.4157       6
                                                 2.4157       6
                                                 2.4157       6
    2   Fe   ,Mg   ,Al       2.592        6
                                                 1.9419       4
                                                 1.9419       4
                                                 2.1117       6
                                                 2.1117       6
                                                 2.1117       6
                                                 2.1117       6
    3   S    ,P              2.232        4
                                                 1.4778       4
                                                 1.368        5
                                                 1.4049       6
                                                 1.4049       6
    4    O                   3.264        9
                                                 2.239        5
                                                 2.3938       6
                                                 2.3938       6
                                                 2.8897       6
                                                 2.732        4
                                                 2.732        4
                                                 2.8478       6
                                                 2.8897       6
                                                 2.8478       6
    5    O                   3.264        7
                                                 2.239        4
                                                 2.1704       6
                                                 2.1704       6
                                                 3.126        6
                                                 3.1871       5
                                                 3.1871       5
                                                 3.126        6
    6    O                   3.264        8
                                                 2.3938       4
                                                 2.1704       5
                                                 2.7031       6
                                                 2.4359       6
                                                 3.245        6
                                                 2.8897       4
                                                 3.126        5
                                                 2.8478       4

  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  7.227  14.454   0.07   123.42    2       59.5     1011.5
    2   1   1   0 11.923  23.845   0.115   43.98    4        9.2       17.4
    3   2   0   0 12.86   25.72    0.124   37.51    2       46.1      184.8
    4   1   1  -1 13.87   27.74    0.134   31.97    4       88.4     1156.0
    5   1   1   1 14.124  28.248   0.136   30.76    4       44.6      283.2
    6   2   0  -1 14.57   29.14    0.141   28.78    2       57.5      220.2
    7   0   0   2 14.572  29.145   0.141   28.77    2       23.4       36.4
    8   2   0   1 15.053  30.105   0.145   26.84    2      106.1      700.2
    9   1   1  -2 18.804  37.609   0.18    16.55    4       91.6      643.4
   10   1   1   2 19.192  38.384   0.184   15.82    4       71.2      371.8
   11   2   0  -2 19.249  38.497   0.184   15.72    2       17.7       11.3
   12   2   0   2 20.002  40.005   0.191   14.43    2       17.0        9.6
   13   0   2   0 20.372  40.743   0.195   13.86    2       92.8      276.2
   14   0   2   1 21.724  43.449   0.207   12.0     4       29.2       47.5
   15   3   1   0 22.117  44.235   0.21    11.52    4       84.2      378.8
   16   0   0   3 22.173  44.346   0.211   11.46    2        5.6        0.8
   17   3   1  -1 23.142  46.284   0.22    10.4     4       25.6       31.7
   18   3   1   1 23.633  47.266   0.224    9.92    4        5.8        1.6
   19   2   2   0 24.405  48.809   0.231    9.22    4       26.2       29.4
   20   1   1  -3 25.252  50.505   0.238    8.53    4       44.8       79.5
   21   2   2  -1 25.435  50.87    0.24     8.39    4       15.3        9.1
   22   0   2   2 25.437  50.873   0.24     8.39    4       54.0      113.4
   23   2   0  -3 25.529  51.057   0.241    8.32    2       31.0       18.5
   24   1   1   3 25.713  51.426   0.243    8.19    4       31.0       36.5
   25   2   2   1 25.741  51.483   0.243    8.17    4       34.3       44.6
   26   4   0   0 26.433  52.865   0.249    7.69    2       47.9       40.9
   27   2   0   3 26.437  52.874   0.249    7.69    2       53.7       51.3
   28   3   1  -2 26.48   52.96    0.249    7.66    4       28.3       28.4
   29   4   0  -1 27.262  54.524   0.256    7.17    2        3.5        0.2
   30   3   1   2 27.366  54.733   0.257    7.11    4        0.5        0.0
   31   4   0   1 27.844  55.687   0.261    6.83    2       38.4       23.3
   32   2   2  -2 28.649  57.297   0.268    6.4     4       54.6       88.4
   33   2   2   2 29.212  58.424   0.273    6.13    4       58.8       98.1
   34   4   0  -2 30.207  60.414   0.281    5.69    2       44.9       26.5
   35   0   0   4 30.212  60.425   0.281    5.68    2       67.6       60.1
   36   0   2   3 30.893  61.785   0.287    5.41    4       27.3       18.6
   37   4   0   2 31.293  62.585   0.29     5.26    2       88.7       95.8
   38   3   1  -3 31.617  63.234   0.293    5.14    4       33.1       26.1
   39   1   3   0 32.268  64.537   0.298    4.92    4       18.4        7.7
   40   1   1  -4 32.692  65.384   0.302    4.78    4       18.0        7.2
   41   3   1   3 32.807  65.614   0.303    4.74    4       45.3       45.1
   42   2   0  -4 32.862  65.724   0.303    4.73    2      107.1      125.5
   43   1   3  -1 33.2    66.399   0.306    4.62    4       54.8       64.3
   44   1   1   4 33.215  66.429   0.306    4.62    4       31.7       21.5
   45   1   3   1 33.33   66.659   0.307    4.59    4       20.3        8.8
   46   2   2  -3 33.641  67.283   0.31     4.5     4       29.7       18.4
   47   2   0   4 33.9    67.8     0.312    4.43    2       25.8        6.8
   48   4   2   0 34.409  68.818   0.316    4.29    4       11.3        2.5
   49   2   2   3 34.413  68.826   0.316    4.29    4        5.9        0.7
   50   4   0  -3 34.946  69.892   0.32     4.16    2       63.8       39.2
   51   4   2  -1 35.122  70.245   0.322    4.12    4       45.3       39.1
   52   4   2   1 35.628  71.255   0.326    4.0     4       18.2        6.1
   53   5   1   0 35.663  71.326   0.326    3.99    4       47.9       42.4
   54   1   3  -2 36.046  72.092   0.329    3.91    4       57.2       59.3
   55   1   3   2 36.296  72.593   0.331    3.86    4       42.9       32.8
   56   5   1  -1 36.303  72.607   0.331    3.86    4       19.2        6.6
   57   4   0   3 36.456  72.912   0.332    3.83    2       24.0        5.1
   58   5   1   1 36.926  73.852   0.336    3.73    4       49.5       42.3
   59   4   2  -2 37.721  75.441   0.342    3.59    4       77.8      100.8
   60   0   2   4 37.725  75.451   0.342    3.59    4       22.5        8.4
   61   3   1  -4 38.203  76.407   0.346    3.51    4       10.4        1.8
   62   3   3   0 38.299  76.599   0.346    3.5     4       66.3       71.1
   63   4   2   2 38.702  77.404   0.35     3.43    4       81.5      105.6
   64   5   1  -2 38.81   77.621   0.35     3.42    4       11.3        2.0
   65   0   0   5 38.977  77.954   0.352    3.39    2       68.1       36.5
   66   3   3  -1 39.045  78.091   0.352    3.38    4       20.6        6.7
   67   3   3   1 39.41   78.821   0.355    3.33    4       10.9        1.8
   68   3   1   4 39.667  79.334   0.357    3.3     4       66.8       68.1
   69   5   1   2 40.026  80.052   0.36     3.25    4       28.2       12.0
   70   2   2  -4 40.141  80.283   0.36     3.24    4       46.9       33.0
   71   1   3  -3 40.649  81.298   0.364    3.18    4       28.3       11.8
   72   1   3   3 41.01   82.021   0.367    3.14    4       24.6        8.8
   73   2   2   4 41.107  82.214   0.368    3.13    4        7.3        0.8
   74   1   1  -5 41.157  82.314   0.368    3.12    4        4.5        0.3
   75   4   0  -4 41.249  82.498   0.369    3.11    2       20.6        3.0
   76   2   0  -5 41.253  82.505   0.369    3.11    2       13.3        1.3
   77   3   3  -2 41.622  83.243   0.371    3.07    4       13.9        2.8
   78   1   1   5 41.758  83.516   0.372    3.06    4       17.2        4.2
   79   6   0   0 41.891  83.783   0.373    3.05    2       23.9        4.0
   80   4   2  -3 42.089  84.178   0.375    3.03    4       33.6       15.9
   81   3   3   2 42.341  84.682   0.377    3.01    4        3.5        0.2
   82   6   0  -1 42.443  84.886   0.377    3.0     2       13.9        1.3
   83   2   0   5 42.453  84.905   0.377    3.0     2       38.8       10.5
   84   5   1  -3 43.093  86.185   0.382    2.95    4       28.6       11.1
   85   6   0   1 43.161  86.321   0.382    2.94    2        7.1        0.3
   86   4   0   4 43.167  86.333   0.382    2.94    2        8.2        0.5
   87   4   2   3 43.524  87.049   0.385    2.92    4       63.6       54.6
   88   0   4   0 44.124  88.248   0.389    2.88    2       98.0       63.9
   89   6   0  -2 44.809  89.618   0.394    2.84    2       38.5        9.7
   90   5   1   3 44.883  89.766   0.394    2.83    4       28.1       10.4


  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   7.227  14.454  7.11008     1011.5     87.5     88.3     5.6
    2   1   1   0  11.923  23.845  4.32965       17.4      1.5      1.5     5.6
    3   2   0   0  12.86   25.72   4.01872      184.8     16.0     16.0     5.6
    4   1   1  -1  13.87   27.74   3.7313      1156.0    100.0    100.0     5.6
    5   1   1   1  14.124  28.248  3.66551      283.2     24.5     24.5     5.6
    6   2   0  -1  14.57   29.14   3.55562      256.6     22.2     22.2     5.6
    7   2   0   1  15.053  30.105  3.44415      700.2     60.6     60.5     5.6
    8   1   1  -2  18.804  37.609  2.77491      643.4     55.7     55.2     5.7
    9   1   1   2  19.192  38.384  2.72094      371.8     32.2     31.9     5.7
   10   0   2   0  20.372  40.743  2.5695       276.2     23.9     23.6     5.7
   11   0   2   1  21.724  43.449  2.41654       47.5      4.1      4.0     5.7
   12   3   1   0  22.117  44.235  2.37568      378.8     32.8     32.3     5.7
   13   3   1  -1  23.142  46.284  2.27589       31.7      2.7      2.7     5.7
   14   2   2   0  24.405  48.809  2.16482       29.4      2.5      2.5     5.7
   15   1   1  -3  25.252  50.505  2.09669       79.5      6.9      6.7     5.8
   16   0   2   2  25.437  50.873  2.08249      122.5     10.6     10.4     5.8
   17   2   0  -3  25.529  51.057  2.07549       18.5      1.6      1.6     5.8
   18   2   2   1  25.741  51.483  2.0595        81.0      7.0      6.8     5.8
   19   2   0   3  26.437  52.874  2.00905       92.2      8.0      7.8     5.8
   20   3   1  -2  26.48   52.96   2.00601       28.4      2.5      2.4     5.8
   21   4   0   1  27.844  55.687  1.91509       23.3      2.0      2.0     5.8
   22   2   2  -2  28.649  57.297  1.86565       88.4      7.6      7.4     5.8
   23   2   2   2  29.212  58.424  1.83276       98.1      8.5      8.2     5.8
   24   0   0   4  30.212  60.425  1.77752       86.6      7.5      7.2     5.8
   25   0   2   3  30.893  61.785  1.74212       18.6      1.6      1.6     5.8
   26   4   0   2  31.293  62.585  1.72207       95.8      8.3      8.0     5.8
   27   3   1  -3  31.617  63.234  1.70621       26.1      2.3      2.2     5.9
   28   3   1   3  32.807  65.614  1.65088       45.1      3.9      3.7     5.9
   29   2   0  -4  32.862  65.724  1.64843      125.5     10.9     10.4     5.9
   30   1   3  -1  33.2    66.399  1.63354       85.9      7.4      7.1     5.9
   31   2   2  -3  33.641  67.283  1.61457       18.4      1.6      1.5     5.9
   32   4   0  -3  34.946  69.892  1.56155       39.2      3.4      3.2     5.9
   33   4   2  -1  35.122  70.245  1.55471       39.1      3.4      3.2     5.9
   34   5   1   0  35.663  71.326  1.53418       42.4      3.7      3.5     5.9
   35   1   3  -2  36.046  72.092  1.52006       59.3      5.1      4.9     5.9
   36   1   3   2  36.296  72.593  1.511         39.4      3.4      3.2     6.0
   37   5   1   1  36.926  73.852  1.48882       42.3      3.7      3.5     6.0
   38   4   2  -2  37.721  75.441  1.46199      109.2      9.4      8.9     6.0
   39   3   3   0  38.299  76.599  1.44322       71.1      6.2      5.8     6.0
   40   4   2   2  38.702  77.404  1.43052      105.6      9.1      8.6     6.0
   41   0   0   5  38.977  77.954  1.42202       36.5      3.2      2.9     6.0
   42   3   1   4  39.667  79.334  1.40126       68.1      5.9      5.5     6.0
   43   5   1   2  40.026  80.052  1.39078       12.0      1.0      1.0     6.0
   44   2   2  -4  40.141  80.283  1.38745       33.0      2.9      2.7     6.0
   45   1   3  -3  40.649  81.298  1.37309       11.8      1.0      0.9     6.1
   46   4   2  -3  42.089  84.178  1.33445       15.9      1.4      1.3     6.1
   47   2   0   5  42.453  84.905  1.32517       11.8      1.0      0.9     6.1
   48   4   2   3  43.524  87.049  1.29884       54.6      4.7      4.3     6.1
   49   0   4   0  44.124  88.248  1.28475       63.9      5.5      5.0     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)