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       ***
                  ***********************
DESPUJOLSITE

2

Ca(3)Mn''''[SO(4)](2)(OH)(6).3H(2)O


Hexagonal  P 6(-)2c  Z = 2

P6(-)2c

12 .9 .11

Ref.Str.:

         Barkley M.C., Yang H., Evans S.H., Downs R.T., Origlieri M.J. (2011)

         * Acta Cryst., E67, i47-i48

         R: from N'Chwaning III mine, Kalahari Manganese Field, South Africa.

         N.A.D.

                   Initial data from BDM-file 

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

             a =   8.5405   alpha =   90.0 
             b =   8.5405   beta  =   90.0 
             c =  10.8094   gamma =  120.0 

    Unit cell volume (cub. angs.) =   682.81

    Molar volume ( cub.cm/mol.) =   205.64

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

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

   1 0.1521  0.3035  0.25     0.0    Ca    = 1.00
   2 0.0     0.0     0.0      0.0    Mn    = 1.00
   3 0.3333  0.6667  0.0254   0.0    S     = 1.00
   4 0.3333  0.6667  0.8885   0.0    O     = 1.00
   5 0.2419  0.4784  0.0689   0.0    O     = 1.00
   6 0.8945  0.0966  0.1107   0.0    OH    = 1.00
   7 0.5006  0.4853  0.25     0.0    H(2)O = 1.00
   8 0.836   0.125   0.076    0.0    H     = 1.00
   9 0.521   0.445   0.193    0.0    H     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1521     0.3035     0.25  
     2       2     0.0        0.0        0.0   
     3       3     0.3333     0.6667     0.0254
     4       4     0.3333     0.6667     0.8885
     5       5     0.2419     0.4784     0.0689
     6       6     0.8945     0.0966     0.1107
     7       7     0.5006     0.4853     0.25  
     8       8     0.836      0.125      0.076 
     9       9     0.521      0.445      0.193 
    10       1     0.6965     0.8486     0.25  
    11       1     0.1514     0.8479     0.25  
    12       5     0.5216     0.7635     0.0689
    13       5     0.2365     0.7581     0.0689
    14       6     0.9034     0.7979     0.1107
    15       6     0.2021     0.1055     0.1107
    16       7     0.5147     0.0153     0.25  
    17       7     0.9847     0.4994     0.25  
    18       8     0.875      0.711      0.076 
    19       8     0.289      0.164      0.076 
    20       9     0.555      0.076      0.193 
    21       9     0.924      0.479      0.193 
    22       2     0.0        0.0        0.5   
    23       3     0.3333     0.6667     0.4746
    24       4     0.3333     0.6667     0.6115
    25       5     0.2419     0.4784     0.4311
    26       6     0.8945     0.0966     0.3893
    27       8     0.836      0.125      0.424 
    28       9     0.521      0.445      0.307 
    29       5     0.5216     0.7635     0.4311
    30       5     0.2365     0.7581     0.4311
    31       6     0.9034     0.7979     0.3893
    32       6     0.2021     0.1055     0.3893
    33       8     0.875      0.711      0.424 
    34       8     0.289      0.164      0.424 
    35       9     0.555      0.076      0.307 
    36       9     0.924      0.479      0.307 
    37       1     0.3035     0.1521     0.75  
    38       3     0.6667     0.3333     0.5254
    39       4     0.6667     0.3333     0.3885
    40       5     0.4784     0.2419     0.5689
    41       6     0.0966     0.8945     0.6107
    42       7     0.4853     0.5006     0.75  
    43       8     0.125      0.836      0.576 
    44       9     0.445      0.521      0.693 
    45       1     0.8486     0.6965     0.75  
    46       1     0.8479     0.1514     0.75  
    47       5     0.7635     0.5216     0.5689
    48       5     0.7581     0.2365     0.5689
    49       6     0.7979     0.9034     0.6107
    50       6     0.1055     0.2021     0.6107
    51       7     0.0153     0.5147     0.75  
    52       7     0.4994     0.9847     0.75  
    53       8     0.711      0.875      0.576 
    54       8     0.164      0.289      0.576 
    55       9     0.076      0.555      0.693 
    56       9     0.479      0.924      0.693 
    57       3     0.6667     0.3333     0.9746
    58       4     0.6667     0.3333     0.1115
    59       5     0.4784     0.2419     0.9311
    60       6     0.0966     0.8945     0.8893
    61       8     0.125      0.836      0.924 
    62       9     0.445      0.521      0.807 
    63       5     0.7635     0.5216     0.9311
    64       5     0.7581     0.2365     0.9311
    65       6     0.7979     0.9034     0.8893
    66       6     0.1055     0.2021     0.8893
    67       8     0.711      0.875      0.924 
    68       8     0.164      0.289      0.924 
    69       9     0.076      0.555      0.807 
    70       9     0.479      0.924      0.807 


X-ray density (g/cm cub.)   =      2.6 

MU (1/cm) =     214.53     Mass attenuation coefficient (cm**2/g) =     82.397

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

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

    1    Ca                  3.048        8
                                                 2.3465       5
                                                 2.5183       6
                                                 2.5784       7
                                                 2.4558       6
                                                 2.6899       7
                                                 2.3465       5
                                                 2.5183       6
                                                 2.4558       6
    2    Mn                  2.892        6
                                                 1.9151       6
                                                 1.9152       6
                                                 1.9152       6
                                                 1.9151       6
                                                 1.9152       6
                                                 1.9152       6
    3    S                   2.148        4
                                                 1.4806       4
                                                 1.4697       5
                                                 1.4697       5
                                                 1.4695       5
    4    O                   3.432        7
                                                 2.3965       5
                                                 2.3965       5
                                                 2.3965       5
                                                 2.9936       4
                                                 2.7888       7
                                                 2.7888       7
                                                 2.7888       7
    5    O                   3.432        8
                                                 2.3965       4
                                                 3.1568       6
                                                 2.9303       7
                                                 2.4119       5
                                                 2.4119       5
                                                 3.0628       6
                                                 3.0137       7
                                                 2.8189       6
    6    OH                  3.48        11
                                                 3.1568       5
                                                 3.0628       5
                                                 2.59         6
                                                 2.59         6
                                                 3.3194       7
                                                 3.4706       7
                                                 3.0115       6
                                                 3.4362       4
                                                 2.819        5
                                                 2.7874       6
                                                 2.8571       6
    7    H(2)O               3.6         10
                                                 2.9303       5
                                                 3.0137       5
                                                 3.4706       6
                                                 3.3194       6
                                                 2.9303       5
                                                 3.0137       5
                                                 3.4706       6
                                                 3.3194       6
                                                 2.7888       4
                                                 2.7888       4
    8    H                   1.8          1
                                                 0.7552       6
    9    H                   1.8          1
                                                 0.7671       7

  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   0  5.978  11.956   0.068  181.43    6       48.2      542.4
    2   1   0   1  7.25   14.499   0.082  122.64   12       28.7      260.6
    3   0   0   2  8.194  16.387   0.093   95.52    2       25.0       25.7
    4   1   0   2 10.167  20.334   0.115   61.28   12        1.9        0.6
    5   1   1   0 10.392  20.784   0.117   58.56    6      104.1      815.9
    6   2   0   0 12.022  24.044   0.135   43.22    6       37.3       77.2
    7   2   0   1 12.717  25.435   0.143   38.41   12       69.7      480.8
    8   1   1   2 13.291  26.581   0.149   34.99   12      148.1     1975.7
    9   1   0   3 13.757  27.513   0.154   32.53   12       22.3       41.8
   10   2   0   2 14.618  29.237   0.164   28.58   12        2.7        0.5
   11   2   1   0 15.994  31.988   0.179   23.56   12        8.8        4.7
   12   2   1   1 16.535  33.07    0.185   21.92   24       15.6       27.6
   13   0   0   4 16.561  33.123   0.185   21.85    2      100.5       94.7
   14   2   0   3 17.366  34.732   0.194   19.7    12       96.5      472.1
   15   1   0   4 17.666  35.332   0.197   18.98   12        3.8        0.7
   16   2   1   2 18.072  36.145   0.201   18.06   24       45.4      191.8
   17   3   0   0 18.206  36.412   0.203   17.77    6        5.2        0.6
   18   3   0   1 18.69   37.381   0.208   16.77   12       38.3       63.2
   19   1   1   4 19.714  39.428   0.219   14.91   12        5.7        1.2
   20   3   0   2 20.084  40.169   0.223   14.3    12       98.5      356.9
   21   2   1   3 20.411  40.821   0.226   13.8    24       65.5      305.1
   22   2   0   4 20.673  41.346   0.229   13.41   12       27.8       26.6
   23   2   2   0 21.147  42.294   0.234   12.75    6      179.1      526.1
   24   1   0   5 21.79   43.58    0.241   11.92   12       80.8      200.4
   25   3   1   0 22.055  44.11    0.244   11.6    12       27.7       22.9
   26   3   0   3 22.245  44.49    0.246   11.38   12      112.0      367.0
   27   3   1   1 22.47   44.94    0.248   11.12   24       11.1        7.0
   28   2   2   2 22.824  45.647   0.252   10.73   12       35.7       35.2
   29   2   1   4 23.356  46.713   0.257   10.19   24       27.1       38.7
   30   3   1   2 23.68   47.361   0.261    9.88   24       13.5        9.3
   31   2   0   5 24.376  48.751   0.268    9.25   12       48.2       55.2
   32   4   0   0 24.619  49.237   0.27     9.04    6       22.1        5.7
   33   4   0   1 25.001  50.001   0.274    8.73   12       83.0      154.9
   34   3   0   4 25.019  50.038   0.275    8.71   12       38.6       33.5
   35   0   0   6 25.313  50.626   0.278    8.49    2      131.8       63.2
   36   3   1   3 25.6    51.2     0.28     8.27   24       12.1        6.3
   37   1   0   6 26.108  52.216   0.286    7.91   12        6.3        0.8
   38   4   0   2 26.122  52.244   0.286    7.9    12       46.0       43.1
   39   2   1   5 26.77   53.54    0.292    7.47   24       63.3      154.2
   40   3   2   0 26.998  53.995   0.295    7.33   12       61.7       71.8
   41   3   2   1 27.356  54.711   0.298    7.11   24        9.1        3.0
   42   2   2   4 27.373  54.746   0.298    7.1    12      145.2      385.1
   43   1   1   6 27.649  55.298   0.301    6.94   12       63.9       72.9
   44   4   0   3 27.919  55.839   0.304    6.79   12       28.2       13.9
   45   3   1   4 28.127  56.254   0.306    6.68   24       48.5       80.8
   46   3   0   5 28.287  56.573   0.308    6.59   12        2.5        0.1
   47   2   0   6 28.398  56.796   0.309    6.53   12       53.0       47.3
   48   3   2   2 28.411  56.823   0.309    6.53   24       12.3        5.0
   49   4   1   0 28.506  57.012   0.31     6.48   12       43.8       32.0
   50   4   1   1 28.851  57.703   0.313    6.3    24       35.5       40.9
   51   4   1   2 29.873  59.745   0.323    5.83   24       85.0      216.8
   52   3   2   3 30.117  60.235   0.326    5.72   24        6.8        1.3
   53   4   0   4 30.316  60.631   0.328    5.64   12       24.6        8.8
   54   2   1   6 30.574  61.149   0.33     5.53   24       23.4       15.6
   55   1   0   7 30.636  61.271   0.331    5.51   12       32.3       14.8
   56   3   1   5 31.174  62.348   0.336    5.3    24        1.8        0.1
   57   5   0   0 31.381  62.761   0.338    5.22    6       42.8       12.3
   58   4   1   3 31.53   63.06    0.339    5.17   24       12.0        3.9
   59   5   0   1 31.707  63.414   0.341    5.11   12       38.1       19.1
   60   3   0   6 31.975  63.95    0.344    5.01   12       99.7      128.4
   61   3   2   4 32.413  64.827   0.348    4.87   24       38.0       36.2
   62   5   0   2 32.675  65.35    0.35     4.79   12       33.3       13.7
   63   2   0   7 32.722  65.444   0.351    4.77   12       74.2       67.6
   64   3   3   0 32.762  65.524   0.351    4.76    6      133.4      109.0
   65   4   0   5 33.241  66.483   0.356    4.61   12       12.3        1.8
   66   4   2   0 33.441  66.882   0.358    4.55   12        7.9        0.7
   67   4   2   1 33.757  67.513   0.361    4.47   24       41.3       39.3
   68   4   1   4 33.772  67.544   0.361    4.46   24       23.6       12.8
   69   2   2   6 34.016  68.033   0.363    4.39   12       25.0        7.1
   70   3   3   2 34.028  68.056   0.363    4.39   12       98.8      110.4
   71   5   0   3 34.256  68.513   0.365    4.33   12       63.6       45.1
   72   3   1   6 34.683  69.367   0.369    4.22   24       31.7       21.9
   73   4   2   2 34.695  69.39    0.369    4.22   24       10.5        2.4
   74   2   1   7 34.741  69.481   0.37     4.21   24       26.7       15.5
   75   0   0   8 34.756  69.512   0.37     4.2     2      118.0       25.1
   76   3   2   5 35.246  70.491   0.375    4.09   24       34.5       25.0
   77   1   0   8 35.417  70.833   0.376    4.05   12       56.8       33.6
   78   5   1   0 35.44   70.88    0.376    4.04   12       15.7        2.6
   79   5   1   1 35.747  71.495   0.379    3.97   24       19.5        7.7
   80   3   0   7 36.057  72.114   0.382    3.91   12        8.3        0.7
   81   4   2   3 36.235  72.469   0.384    3.87   24       58.8       68.8
   82   5   0   4 36.415  72.83    0.385    3.83   12        6.0        0.4
   83   4   1   5 36.554  73.108   0.387    3.81   24       27.8       15.1
   84   4   0   6 36.651  73.303   0.387    3.79   12        7.9        0.6
   85   5   1   2 36.663  73.326   0.388    3.78   24       18.1        6.4
   86   1   1   8 36.722  73.445   0.388    3.77   12       17.1        2.9
   87   2   0   8 37.369  74.737   0.394    3.65   12       13.9        1.8
   88   3   3   4 37.707  75.415   0.397    3.59   12        7.2        0.5
   89   5   1   3 38.17   76.341   0.401    3.52   24        5.7        0.6
   90   4   2   4 38.348  76.695   0.403    3.49   24        4.6        0.4
   91   3   2   6 38.58   77.16    0.405    3.45   24       22.2        8.7
   92   3   1   7 38.635  77.27    0.405    3.44   24        2.9        0.2
   93   6   0   0 38.672  77.345   0.406    3.44    6       98.5       42.9
   94   6   0   1 38.97   77.94    0.408    3.39   12       22.1        4.3
   95   5   0   5 39.12   78.241   0.41     3.37   12       53.6       24.9
   96   2   1   8 39.285  78.57    0.411    3.35   24       17.2        5.1
   97   4   3   0 39.308  78.615   0.411    3.35   12        8.4        0.6
   98   4   3   1 39.604  79.208   0.414    3.31   24       46.1       36.1
   99   4   1   6 39.849  79.697   0.416    3.27   24       65.3       71.8
  100   6   0   2 39.86   79.72    0.416    3.27   12       11.0        1.0
  101   5   1   4 40.25   80.5     0.419    3.22   24       10.0        1.7
  102   4   3   2 40.49   80.98    0.421    3.2    24       25.7       10.8
  103   1   0   9 40.522  81.044   0.422    3.19   12       25.8        5.5
  104   4   0   7 40.533  81.067   0.422    3.19   12      101.3       84.3
  105   3   0   8 40.548  81.096   0.422    3.19   12       19.0        3.0
  106   5   2   0 40.57   81.14    0.422    3.19   12       58.5       28.0
  107   5   2   1 40.864  81.729   0.425    3.15   24       36.6       21.7
  108   4   2   5 41.013  82.026   0.426    3.14   24        5.7        0.5
  109   6   0   3 41.332  82.664   0.429    3.1    12       40.9       13.4
  110   5   2   2 41.745  83.489   0.432    3.06   24       93.3      137.1
  111   4   3   3 41.958  83.916   0.434    3.04   24        6.7        0.7
  112   5   0   6 42.358  84.717   0.437    3.01   12       46.3       16.6
  113   2   0   9 42.401  84.802   0.438    3.0    12       18.2        2.6
  114   3   2   7 42.412  84.825   0.438    3.0    24       39.8       24.4
  115   2   2   8 42.427  84.853   0.438    3.0    12      110.3       94.0
  116   5   1   5 42.888  85.776   0.442    2.96   24       29.1       12.9
  117   3   1   8 43.05   86.1     0.443    2.95   24       24.8        9.3
  118   6   1   0 43.072  86.144   0.443    2.95   12       32.9        8.2
  119   5   2   3 43.205  86.41    0.444    2.94   24       20.2        6.2
  120   6   1   1 43.364  86.727   0.446    2.93   24       20.5        6.3
  121   6   0   4 43.378  86.756   0.446    2.93   12      107.2       86.6
  122   3   3   6 43.604  87.209   0.448    2.91   12       12.9        1.2
  123   4   1   7 43.658  87.316   0.448    2.91   24       23.6        8.3
  124   4   3   4 44.0    88.0     0.451    2.88   24       29.3       12.8
  125   4   2   6 44.226  88.452   0.453    2.87   24       21.6        6.9
  126   6   1   2 44.237  88.475   0.453    2.87   24        1.8        0.0
  127   2   1   9 44.269  88.538   0.453    2.87   24       52.1       40.1
  128   4   0   8 44.916  89.831   0.458    2.83   12       33.4        8.1


  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   0   5.978  11.956  7.39629      542.4     27.5     27.7     5.6
    2   1   0   1   7.25   14.499  6.10411      260.6     13.2     13.3     5.6
    3   0   0   2   8.194  16.387  5.4047        25.7      1.3      1.3     5.6
    4   1   1   0  10.392  20.784  4.27025      815.9     41.3     41.5     5.6
    5   2   0   0  12.022  24.044  3.69814       77.2      3.9      3.9     5.6
    6   2   0   1  12.717  25.435  3.49903      480.8     24.3     24.4     5.6
    7   1   1   2  13.291  26.581  3.35063     1975.7    100.0    100.0     5.6
    8   1   0   3  13.757  27.513  3.23921       41.8      2.1      2.1     5.6
    9   0   0   4  16.561  33.123  2.70235      122.3      6.2      6.2     5.6
   10   2   0   3  17.366  34.732  2.58074      472.1     23.9     23.7     5.7
   11   2   1   2  18.072  36.145  2.48304      191.8      9.7      9.6     5.7
   12   3   0   1  18.69   37.381  2.4037        63.2      3.2      3.2     5.7
   13   3   0   2  20.084  40.169  2.24308      356.9     18.1     17.8     5.7
   14   2   1   3  20.411  40.821  2.20871      305.1     15.4     15.2     5.7
   15   2   0   4  20.673  41.346  2.18189       26.6      1.3      1.3     5.7
   16   2   2   0  21.147  42.294  2.13512      526.1     26.6     26.3     5.7
   17   1   0   5  21.79   43.58   2.07506      200.4     10.1     10.0     5.7
   18   3   1   0  22.055  44.11   2.05136       22.9      1.2      1.1     5.7
   19   3   0   3  22.245  44.49   2.0347       367.0     18.6     18.3     5.7
   20   2   2   2  22.824  45.647  1.98579       35.2      1.8      1.7     5.7
   21   2   1   4  23.356  46.713  1.94296       38.7      2.0      1.9     5.7
   22   2   0   5  24.376  48.751  1.86637       55.2      2.8      2.7     5.7
   23   4   0   1  25.001  50.001  1.8226       188.4      9.5      9.3     5.7
   24   0   0   6  25.313  50.626  1.80157       63.2      3.2      3.1     5.8
   25   4   0   2  26.122  52.244  1.74952       43.1      2.2      2.1     5.8
   26   2   1   5  26.77   53.54   1.71016      154.2      7.8      7.6     5.8
   27   3   2   0  26.998  53.995  1.69683       71.8      3.6      3.5     5.8
   28   2   2   4  27.373  54.746  1.67531      388.1     19.6     19.1     5.8
   29   1   1   6  27.649  55.298  1.65989       72.9      3.7      3.6     5.8
   30   3   1   4  28.127  56.254  1.63392       80.8      4.1      4.0     5.8
   31   2   0   6  28.398  56.796  1.61961       52.3      2.6      2.6     5.8
   32   4   1   0  28.506  57.012  1.614         32.0      1.6      1.6     5.8
   33   4   1   1  28.851  57.703  1.59631       40.9      2.1      2.0     5.8
   34   4   1   2  29.873  59.745  1.54652      216.8     11.0     10.6     5.8
   35   3   0   6  31.975  63.95   1.4546       128.4      6.5      6.2     5.9
   36   3   2   4  32.413  64.827  1.43702       36.2      1.8      1.8     5.9
   37   2   0   7  32.722  65.444  1.42496       67.6      3.4      3.3     5.9
   38   3   3   0  32.762  65.524  1.42342      109.0      5.5      5.3     5.9
   39   4   2   1  33.757  67.513  1.38623       52.0      2.6      2.5     5.9
   40   3   3   2  34.028  68.056  1.37648      117.5      5.9      5.7     5.9
   41   5   0   3  34.256  68.513  1.36842       45.1      2.3      2.2     5.9
   42   3   1   6  34.683  69.367  1.35365       24.3      1.2      1.2     5.9
   43   0   0   8  34.756  69.512  1.35117       40.6      2.1      1.9     5.9
   44   3   2   5  35.246  70.491  1.33478       25.0      1.3      1.2     5.9
   45   1   0   8  35.417  70.833  1.32918       36.2      1.8      1.7     5.9
   46   4   2   3  36.235  72.469  1.30315       68.8      3.5      3.3     5.9
   47   6   0   0  38.672  77.345  1.23272       42.9      2.2      2.0     6.0
   48   5   0   5  39.12   78.241  1.22082       24.9      1.3      1.2     6.0
   49   4   3   1  39.604  79.208  1.20832       36.1      1.8      1.7     6.0
   50   4   1   6  39.849  79.697  1.20213       72.8      3.7      3.4     6.0
   51   4   0   7  40.533  81.067  1.18524       92.7      4.7      4.4     6.1
   52   5   2   0  40.57   81.14   1.18435       28.0      1.4      1.3     6.1
   53   5   2   1  40.864  81.729  1.17731       21.7      1.1      1.0     6.1
   54   5   2   2  41.745  83.489  1.1569       137.1      6.9      6.4     6.1
   55   2   2   8  42.427  84.853  1.14176      120.9      6.1      5.6     6.1
   56   6   0   4  43.378  86.756  1.12154       92.9      4.7      4.3     6.1
   57   2   1   9  44.269  88.538  1.10351       40.1      2.0      1.8     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)