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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NATROJAROSITE

6, t-alunite, at 0.0001 GPa, g-alunite

NaFe(3)[SO(4)](2)(OH)(6)


Hexagonal  R 3(-)m  Z = 3

R3(-)m

2 .12 .16

Ref.Str.:

         Nestola F., Mills S.J., Periotto B., Scandolo L. (2013)

         * Mineral. Mag., 77, 3007-3017

         L: $Na1 Fe3 S2 O14 H6$

         R: Locality - Londonderry Li deposit, Nepean,

         Western Australia, Australia.   N.A.D.

                   Initial data from BDM-file 

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

             a =   7.317    alpha =   90.0 
             b =   7.317    beta  =   90.0 
             c =  16.5955   gamma =  120.0 

    Unit cell volume (cub. angs.) =   769.46

    Molar volume ( cub.cm/mol.) =   154.49

  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    Na    = 1.00
   2 0.8333  0.1667  0.1667   0.0    Fe    = 1.00
   3 0.6667  0.3333  0.0208   0.0    S     = 1.00
   4 0.6667  0.3333  0.9321   0.0    O     = 1.00
   5 0.7769  0.2231  0.0502   0.0    O     = 1.00
   6 0.1268  0.2536  0.1331   0.0    OH    = 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     0.8333     0.1667     0.1667
     3       3     0.6667     0.3333     0.0208
     4       4     0.6667     0.3333     0.9321
     5       5     0.7769     0.2231     0.0502
     6       6     0.1268     0.2536     0.1331
     7       2     0.8333     0.6666     0.1667
     8       2     0.3334     0.1667     0.1667
     9       5     0.7769     0.5538     0.0502
    10       5     0.4462     0.2231     0.0502
    11       6     0.7464     0.8732     0.1331
    12       6     0.1268     0.8732     0.1331
    13       1     0.6667     0.3333     0.3333
    14       1     0.3333     0.6667     0.6667
    15       2     0.5        0.0        0.5   
    16       2     0.6667     0.8333     0.8333
    17       3     0.3333     0.6667     0.3541
    18       3     0.0        0.0        0.6875
    19       4     0.3333     0.6667     0.2654
    20       4     0.0        0.0        0.5988
    21       5     0.4436     0.8871     0.3835
    22       5     0.7795     0.8898     0.7169
    23       6     0.4131     0.2065     0.4664
    24       6     0.4601     0.5399     0.7998
    25       2     0.0        0.5        0.5   
    26       2     0.1666     0.8333     0.8333
    27       2     0.5        0.5        0.5   
    28       2     0.1666     0.3333     0.8333
    29       5     0.1129     0.5564     0.3835
    30       5     0.1102     0.8898     0.7169
    31       5     0.4436     0.5564     0.3835
    32       5     0.1102     0.2204     0.7169
    33       6     0.7935     0.2065     0.4664
    34       6     0.4601     0.9203     0.7998
    35       6     0.7935     0.5869     0.4664
    36       6     0.0797     0.5398     0.7998
    37       3     0.3333     0.6667     0.9792
    38       4     0.3333     0.6667     0.0679
    39       5     0.2231     0.7769     0.9498
    40       6     0.8732     0.7464     0.8669
    41       5     0.2231     0.4462     0.9498
    42       5     0.5538     0.7769     0.9498
    43       6     0.2536     0.1268     0.8669
    44       6     0.8732     0.1268     0.8669
    45       3     0.6667     0.3333     0.6459
    46       3     0.0        0.0        0.3125
    47       4     0.6667     0.3333     0.7346
    48       4     0.0        0.0        0.4012
    49       5     0.5564     0.1129     0.6165
    50       5     0.2205     0.1102     0.2831
    51       6     0.5869     0.7935     0.5336
    52       6     0.5399     0.4601     0.2002
    53       5     0.8871     0.4436     0.6165
    54       5     0.8898     0.1102     0.2831
    55       5     0.5564     0.4436     0.6165
    56       5     0.8898     0.7796     0.2831
    57       6     0.2065     0.7935     0.5336
    58       6     0.5399     0.0797     0.2002
    59       6     0.2065     0.4131     0.5336
    60       6     0.9203     0.4602     0.2002


X-ray density (g/cm cub.)   =      3.14

MU (1/cm) =     147.111    Mass attenuation coefficient (cm**2/g) =     46.897

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

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

    1    Na                  2.856        6
                                                 2.7316       6
                                                 2.7316       6
                                                 2.7316       6
                                                 2.7316       6
                                                 2.7316       6
                                                 2.7316       6
    2    Fe                  2.64         6
                                                 2.0609       5
                                                 1.99         6
                                                 1.9901       6
                                                 2.061        5
                                                 1.9899       6
                                                 1.99         6
    3    S                   2.028        4
                                                 1.472        4
                                                 1.4797       5
                                                 1.4797       5
                                                 1.4797       5
    4    O                   3.312        7
                                                 2.4068       5
                                                 2.4068       5
                                                 2.4068       5
                                                 2.8323       6
                                                 2.8323       6
                                                 2.8322       6
                                                 3.2781       4
    5    O                   3.312       10
                                                 2.4068       4
                                                 2.8153       6
                                                 2.4197       5
                                                 2.4197       5
                                                 2.8154       6
                                                 3.2819       5
                                                 3.2819       5
                                                 3.2776       6
                                                 2.9136       6
                                                 2.9137       6
    6    OH                  3.36        10
                                                 2.8153       5
                                                 2.8154       5
                                                 2.7834       6
                                                 2.7834       6
                                                 2.8323       4
                                                 3.2777       5
                                                 2.9136       5
                                                 2.8448       6
                                                 2.9136       5
                                                 2.8448       6

  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   1   0   1  8.69   17.381   0.084   84.67    6       56.7      275.4
    2   0   0   3  9.305  18.61    0.09    73.57    2      123.1      376.3
    3   1   0  -2 10.23   20.461   0.099   60.49    6      138.8     1181.5
    4   1   1   0 14.152  28.303   0.137   30.63    6       61.5      117.4
    5   1   0   4 14.933  29.866   0.144   27.31    6       65.4      118.4
    6   2   0  -1 16.703  33.406   0.161   21.45    6      249.1     1348.2
    7   1   1   3 17.045  34.09    0.164   20.52   12      183.1     1394.6
    8   2   0   2 17.589  35.178   0.169   19.16    6      101.5      199.9
    9   1   0  -5 17.711  35.422   0.17    18.88    6       39.5       29.8
   10   0   0   6 18.868  37.736   0.181   16.43    2      230.2      294.1
   11   2   0  -4 20.807  41.613   0.199   13.22    6      146.7      288.4
   12   2   1   1 22.168  44.337   0.211   11.46   12       26.3       16.1
   13   2   1  -2 22.874  45.748   0.217   10.68   12       28.8       18.0
   14   2   0   5 22.972  45.945   0.218   10.58    6       63.2       42.8
   15   1   0   7 23.755  47.51    0.225    9.81    6      213.8      454.1
   16   1   1   6 23.917  47.833   0.227    9.66   12       19.7        7.6
   17   3   0   0 25.054  50.107   0.237    8.69    6       28.7        7.2
   18   2   1   4 25.545  51.09    0.241    8.31   12       12.9        2.8
   19   3   0  -3 26.955  53.909   0.253    7.35    6      247.4      456.1
   20   3   0   3 26.955  53.909   0.253    7.35    6       47.4       16.7
   21   1   0  -8 26.981  53.962   0.254    7.34    6       56.2       23.5
   22   2   1  -5 27.422  54.844   0.257    7.07   12       38.5       21.3
   23   2   0  -7 28.113  56.226   0.263    6.68    6      167.1      189.2
   24   0   0   9 29.018  58.035   0.271    6.22    2      186.9       73.4
   25   2   2   0 29.273  58.547   0.273    6.1     6      292.7      529.7
   26   3   1  -1 30.783  61.566   0.286    5.45   12       10.8        1.3
   27   2   2   3 30.999  61.997   0.288    5.37   12       98.7      106.0
   28   2   0   8 31.023  62.046   0.288    5.36    6      123.3       82.5
   29   3   1   2 31.348  62.696   0.291    5.24   12       86.1       78.7
   30   2   1   7 32.064  64.128   0.297    4.98   12       62.8       39.9
   31   3   0  -6 32.197  64.393   0.298    4.94    6        5.2        0.1
   32   3   0   6 32.197  64.393   0.298    4.94    6       15.6        1.2
   33   1   1   9 32.902  65.805   0.304    4.71   12       68.3       44.5
   34   3   1  -4 33.554  67.108   0.309    4.52   12       93.4       79.9
   35   1   0  10 33.859  67.719   0.311    4.44    6       21.2        2.0
   36   4   0   1 34.554  69.109   0.317    4.25    6      140.4       84.9
   37   2   1  -8 34.78   69.561   0.319    4.2    12      110.9      104.6
   38   4   0  -2 35.087  70.174   0.321    4.12    6      169.7      120.3
   39   3   1   5 35.162  70.324   0.322    4.11   12       90.9       68.8
   40   2   2   6 35.891  71.781   0.328    3.94   12      188.5      283.9
   41   4   0   4 37.184  74.369   0.338    3.69    6      168.6      106.2
   42   2   0 -10 37.477  74.953   0.34     3.63    6      289.8      309.2
   43   1   0 -11 37.55   75.099   0.341    3.62    6        3.2        0.0
   44   3   2   1 38.144  76.288   0.345    3.52   12       63.0       28.3
   45   3   2  -2 38.657  77.313   0.349    3.44   12       90.5       57.1
   46   4   0  -5 38.729  77.458   0.35     3.43    6      124.7       54.0
   47   3   1  -7 39.311  78.623   0.354    3.35   12       74.7       37.8
   48   3   0  -9 40.084  80.169   0.36     3.24    6      147.5       71.5
   49   3   0   9 40.084  80.169   0.36     3.24    6       25.2        2.1
   50   0   0  12 40.299  80.597   0.362    3.22    2       62.0        4.2
   51   4   1   0 40.305  80.61    0.362    3.22   12       42.0       11.5
   52   3   2   4 40.689  81.379   0.364    3.17   12       63.8       26.2
   53   2   1  10 40.974  81.949   0.367    3.14   12       20.9        2.8
   54   2   0  11 41.046  82.091   0.367    3.13    6      153.6       74.9
   55   4   1  -3 41.817  83.635   0.373    3.06   12      100.8       62.9
   56   4   1   3 41.817  83.635   0.373    3.06   12      123.6       94.6
   57   3   1   8 41.839  83.678   0.373    3.05   12       42.4       11.1
   58   3   2  -5 42.199  84.399   0.375    3.02   12       18.9        2.2
   59   4   0   7 42.771  85.543   0.38     2.97    6      130.3       51.1
   60   2   2   9 43.533  87.065   0.385    2.92   12       99.2       58.2
   61   1   1  12 43.744  87.488   0.387    2.9    12       11.4        0.8
   62   2   1 -11 44.483  88.966   0.392    2.86   12        9.2        0.5


  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   1   0   1   8.69   17.381  5.91984      275.4     19.7     20.0     5.6
    2   0   0   3   9.305  18.61   5.53183      376.3     27.0     27.3     5.6
    3   1   0   2  10.23   20.461  5.03614     1181.5     84.7     85.6     5.6
    4   1   1   0  14.152  28.303  3.6585       117.4      8.4      8.5     5.6
    5   1   0   4  14.933  29.866  3.47107      118.4      8.5      8.5     5.6
    6   2   0   1  16.703  33.406  3.11214     1348.2     96.7     96.7     5.7
    7   1   1   3  17.045  34.09   3.05152     1394.6    100.0    100.0     5.7
    8   2   0   2  17.589  35.178  2.95992      199.9     14.3     14.3     5.7
    9   1   0   5  17.711  35.422  2.94019       29.8      2.1      2.1     5.7
   10   0   0   6  18.868  37.736  2.76592      294.1     21.1     21.0     5.7
   11   2   0   4  20.807  41.613  2.51807      288.4     20.7     20.5     5.7
   12   2   1   1  22.168  44.337  2.37049       16.1      1.2      1.1     5.7
   13   2   1   2  22.874  45.748  2.30111       18.0      1.3      1.3     5.7
   14   2   0   5  22.972  45.945  2.2918        42.8      3.1      3.0     5.7
   15   1   0   7  23.755  47.51   2.22047      454.1     32.6     32.1     5.7
   16   3   0   3  26.955  53.909  1.97328      496.2     35.6     34.8     5.8
   17   2   1   5  27.422  54.844  1.94219       21.3      1.5      1.5     5.8
   18   2   0   7  28.113  56.226  1.8982       189.2     13.6     13.2     5.8
   19   0   0   9  29.018  58.035  1.84394       73.4      5.3      5.1     5.8
   20   2   2   0  29.273  58.547  1.82925      529.7     38.0     36.9     5.8
   21   2   2   3  30.999  61.997  1.73676      188.5     13.5     13.1     5.8
   22   3   1   2  31.348  62.696  1.71934       78.7      5.6      5.5     5.8
   23   2   1   7  32.064  64.128  1.68491       39.9      2.9      2.8     5.9
   24   1   1   9  32.902  65.805  1.64662       44.5      3.2      3.1     5.9
   25   3   1   4  33.554  67.108  1.61828       79.9      5.7      5.5     5.9
   26   4   0   1  34.554  69.109  1.57701       84.9      6.1      5.8     5.9
   27   2   1   8  34.78   69.561  1.56804      104.6      7.5      7.2     5.9
   28   4   0   2  35.087  70.174  1.55607      120.3      8.6      8.2     5.9
   29   3   1   5  35.162  70.324  1.55318       68.8      4.9      4.7     5.9
   30   2   2   6  35.891  71.781  1.52576      283.9     20.4     19.4     5.9
   31   4   0   4  37.184  74.369  1.47996      106.2      7.6      7.2     6.0
   32   2   0  10  37.477  74.953  1.47009      309.2     22.2     21.0     6.0
   33   3   2   1  38.144  76.288  1.44819       28.3      2.0      1.9     6.0
   34   3   2   2  38.657  77.313  1.43193       57.1      4.1      3.9     6.0
   35   4   0   5  38.729  77.458  1.42968       54.0      3.9      3.6     6.0
   36   3   1   7  39.311  78.623  1.41186       37.8      2.7      2.5     6.0
   37   3   0   9  40.084  80.169  1.3891        73.6      5.3      4.9     6.0
   38   4   1   0  40.305  80.61   1.38278       15.7      1.1      1.1     6.1
   39   3   2   4  40.689  81.379  1.37196       26.2      1.9      1.8     6.1
   40   2   0  11  41.046  82.091  1.36214       74.9      5.4      5.0     6.1
   41   4   1   3  41.817  83.635  1.34151      168.7     12.1     11.2     6.1
   42   4   0   7  42.771  85.543  1.31718       51.1      3.7      3.4     6.1
   43   2   2   9  43.533  87.065  1.29864       58.2      4.2      3.8     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)