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       ***
                  ***********************
FERRILOTHARMEYERITE

1, t-natrochalcite, f-lotharmeyerite

Ca(Fe,Zn)(2)[AsO(4)](2)[OH,H(2)O](2)


Monoclinic  C 2/m  Z = 2

R =0.021          NR =833

19 .10 .1998

Ref.Str.:

         Krause W., Belendorff K., Effenberger H. et al. (1998)

         * Eur. J. Mineral., 10, 179-206

Reserv:

         N.A.D

                   Initial data from BDM-file 

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

             a =   9.01     alpha =   90.0 
             b =   6.246    beta  =  115.52
             c =   7.391    gamma =   90.0 

    Unit cell volume (cub. angs.) =   375.36

    Molar volume ( cub.cm/mol.) =   113.05

  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      0.92   Ca    = 1.00
   2 0.25    0.25    0.5      0.73   Fe    = 0.5 , Zn    = 0.5 
   3 0.9147  0.5     0.2045   0.6    As    = 1.00
   4 0.3439  0.5     0.4083   0.92   O     = 1.00
   5 0.3183  0.0     0.3621   1.12   O     = 1.00
   6 0.0339  0.2798  0.2454   0.89   O     = 1.00
   7 0.2429  0.5     0.0206   1.24   O     = 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     0.25       0.25       0.5   
     3       3     0.9147     0.5        0.2045
     4       4     0.3439     0.5        0.4083
     5       5     0.3183     0.0        0.3621
     6       6     0.0339     0.2798     0.2454
     7       7     0.2429     0.5        0.0206
     8       2     0.75       0.75       0.5   
     9       3     0.0853     0.5        0.7955
    10       4     0.6561     0.5        0.5917
    11       5     0.6817     0.0        0.6379
    12       6     0.9661     0.7202     0.7546
    13       7     0.7571     0.5        0.9794
    14       2     0.25       0.75       0.5   
    15       6     0.0339     0.7202     0.2454
    16       2     0.75       0.25       0.5   
    17       6     0.9661     0.2798     0.7546
    18       1     0.5        0.5        0.0   
    19       3     0.4147     0.0        0.2045
    20       4     0.8439     0.0        0.4083
    21       5     0.8183     0.5        0.3621
    22       6     0.5339     0.2202     0.2454
    23       7     0.7429     0.0        0.0206
    24       3     0.5853     0.0        0.7955
    25       4     0.1561     0.0        0.5917
    26       5     0.1817     0.5        0.6379
    27       6     0.4661     0.7798     0.7546
    28       7     0.2571     0.0        0.9794
    29       6     0.5339     0.7798     0.2454
    30       6     0.4661     0.2202     0.7546


X-ray density (g/cm cub.)   =      4.17

MU (1/cm) =     306.903    Mass attenuation coefficient (cm**2/g) =     73.638

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

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

    1    Ca                  2.88         6
                                                 2.4413       6
                                                 2.4413       6
                                                 2.4413       6
                                                 2.4413       6
                                                 2.386        7
                                                 2.386        7
    2   Fe   ,Zn             2.628        6
                                                 2.0267       4
                                                 2.0967       5
                                                 2.0518       6
                                                 2.0267       4
                                                 2.0967       5
                                                 2.0518       6
    3    As                  2.46         4
                                                 1.6902       6
                                                 1.6579       7
                                                 1.6902       6
                                                 1.7271       5
    4    O                   3.264       11
                                                 3.1393       5
                                                 3.1393       5
                                                 2.8714       6
                                                 2.6062       7
                                                 2.5425       4
                                                 2.8714       6
                                                 3.0349       6
                                                 2.6744       5
                                                 2.8964       6
                                                 3.0349       6
                                                 2.8964       6
    5    O                   3.264       11
                                                 3.1393       4
                                                 3.1393       4
                                                 2.9086       6
                                                 3.0207       5
                                                 2.9086       6
                                                 2.8023       6
                                                 2.6744       4
                                                 2.9584       6
                                                 2.6383       7
                                                 2.8023       6
                                                 2.9584       6
    6    O                   3.264        9
                                                 2.8714       4
                                                 2.9086       5
                                                 2.7842       7
                                                 2.7507       6
                                                 3.0349       4
                                                 2.8023       5
                                                 2.9892       7
                                                 2.8964       4
                                                 2.9584       5
    7    O                   3.264        8
                                                 2.6062       4
                                                 2.7842       6
                                                 2.7842       6
                                                 2.9892       6
                                                 2.6383       5
                                                 3.1458       7
                                                 3.1458       7
                                                 2.9892       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   0   0   1  7.707  15.414   0.075  108.26    2       47.8      350.6
    2   1   1   0 10.404  20.807   0.101   58.42    4       77.5      995.6
    3   1   1  -1 11.223  22.446   0.109   49.9     4       57.1      461.3
    4   2   0  -1 11.678  23.355   0.113   45.93    2       37.8       93.0
    5   2   0   0 12.71   25.42    0.123   38.45    2       15.7       13.5
    6   1   1   1 14.572  29.145   0.141   28.77    4       59.1      285.0
    7   2   0  -2 15.285  30.57    0.147   25.98    2      192.1     1360.3
    8   0   0   2 15.558  31.115   0.15    25.01    2       11.1        4.4
    9   1   1  -2 16.337  32.674   0.157   22.5     4      146.1     1362.7
   10   0   2   0 16.643  33.286   0.16    21.61    2       74.9      172.0
   11   2   0   1 17.638  35.277   0.169   19.05    2      227.5     1399.2
   12   0   2   1 18.436  36.873   0.177   17.28    4      136.1      908.6
   13   3   1  -1 19.303  38.606   0.185   15.62    4      128.4      731.2
   14   2   2  -1 20.531  41.062   0.196   13.62    4      178.5     1231.1
   15   3   1  -2 20.712  41.425   0.198   13.35    4       92.5      324.1
   16   3   1   0 21.085  42.17    0.201   12.83    4       27.1       26.7
   17   1   1   2 21.132  42.263   0.202   12.77    4       94.7      325.0
   18   2   2   0 21.172  42.343   0.202   12.71    4       82.2      243.9
   19   2   0  -3 21.472  42.944   0.205   12.32    2       53.7       50.5
   20   2   2  -2 22.909  45.818   0.218   10.64    4       68.7      142.5
   21   0   2   2 23.103  46.206   0.219   10.44    4       77.9      179.8
   22   1   1  -3 23.29   46.58    0.221   10.25    4       38.8       43.9
   23   4   0  -1 23.638  47.275   0.224    9.92    2       64.6       58.7
   24   0   0   3 23.723  47.446   0.225    9.84    2       95.6      127.7
   25   4   0  -2 23.879  47.758   0.226    9.69    2       64.1       56.6
   26   2   0   2 24.44   48.881   0.231    9.19    2      135.3      238.9
   27   2   2   1 24.642  49.284   0.233    9.02    4       69.2      122.7
   28   3   1  -3 24.87   49.74    0.235    8.83    4       20.0       10.1
   29   3   1   1 25.515  51.029   0.241    8.33    4       51.5       62.8
   30   4   0   0 26.106  52.211   0.246    7.91    2       78.5       69.3
   31   1   3   0 26.326  52.652   0.248    7.76    4       35.5       27.8
   32   1   3  -1 26.704  53.408   0.251    7.51    4       49.7       52.7
   33   4   0  -3 26.775  53.55    0.252    7.47    2       39.6       16.6
   34   2   2  -3 27.696  55.392   0.26     6.91    4       65.7       84.6
   35   1   3   1 28.479  56.957   0.267    6.49    4       52.7       51.2
   36   1   1   3 28.835  57.669   0.27     6.31    4      119.1      254.1
   37   2   0  -4 28.961  57.921   0.271    6.25    2       76.4       51.7
   38   4   2  -1 29.521  59.042   0.275    5.99    4       32.3       17.8
   39   1   3  -2 29.547  59.094   0.276    5.97    4       93.8      149.1
   40   0   2   3 29.594  59.188   0.276    5.95    4       63.0       67.1
   41   4   2  -2 29.728  59.456   0.277    5.89    4       48.2       38.9
   42   2   2   2 30.212  60.425   0.281    5.68    4       88.5      126.4
   43   4   0   1 30.817  61.635   0.286    5.44    2        7.2        0.4
   44   3   1  -4 30.959  61.917   0.288    5.38    4       54.3       45.0
   45   5   1  -2 31.169  62.337   0.289    5.3     4       29.8       13.4
   46   1   1  -4 31.275  62.549   0.29     5.26    4       49.2       36.1
   47   3   3  -1 31.521  63.042   0.292    5.17    4      119.2      208.6
   48   4   2   0 31.67   63.34    0.293    5.12    4      113.9      188.7
   49   5   1  -1 31.787  63.573   0.294    5.08    4       78.5       88.8
   50   3   1   2 31.796  63.593   0.295    5.08    4       40.4       23.5
   51   4   0  -4 31.819  63.639   0.295    5.07    2      174.9      220.1
   52   4   2  -3 32.265  64.529   0.298    4.92    4      224.9      706.1
   53   2   0   3 32.363  64.726   0.299    4.88    2       17.6        2.1
   54   0   0   4 32.44   64.88    0.3      4.86    2      146.2      147.4
   55   3   3  -2 32.529  65.058   0.301    4.83    4       57.2       44.9
   56   3   3   0 32.802  65.604   0.303    4.75    4       38.7       20.2
   57   1   3   2 32.837  65.673   0.303    4.73    4       53.2       38.0
   58   5   1  -3 32.849  65.698   0.303    4.73    4       64.6       56.0
   59   2   2  -4 34.234  68.468   0.314    4.34    4      157.1      304.0
   60   1   3  -3 34.474  68.948   0.316    4.27    4       28.1        9.6
   61   5   1   0 34.637  69.273   0.318    4.23    4       80.9       78.6
   62   0   4   0 34.947  69.894   0.32     4.16    2      232.4      318.6
   63   3   3  -3 35.725  71.45    0.326    3.98    4       34.8       13.6
   64   4   2   1 35.939  71.879   0.328    3.93    4      165.3      304.9
   65   0   4   1 36.037  72.074   0.329    3.91    4       29.1        9.4
   66   3   3   1 36.247  72.495   0.331    3.87    4       58.5       37.6
   67   6   0  -2 36.574  73.148   0.333    3.8     2       14.0        1.1
   68   5   1  -4 36.664  73.329   0.334    3.78    4        3.1        0.1
   69   4   2  -4 36.871  73.742   0.335    3.74    4        0.5        0.0
   70   4   0   2 37.302  74.604   0.339    3.66    2      168.6      147.9
   71   2   2   3 37.38   74.759   0.339    3.65    4      131.1      178.2
   72   6   0  -3 37.388  74.776   0.339    3.65    2      117.5       71.5
   73   2   4  -1 37.411  74.822   0.34     3.64    4       18.7        3.6
   74   0   2   4 37.452  74.903   0.34     3.64    4       45.4       21.3
   75   2   0  -5 37.518  75.035   0.34     3.63    2      114.3       67.3
   76   1   1   4 37.536  75.072   0.341    3.62    4       17.5        3.1
   77   2   4   0 37.852  75.703   0.343    3.57    4       14.5        2.1
   78   6   0  -1 37.901  75.803   0.343    3.56    2       60.5       18.5
   79   3   1  -5 38.548  77.097   0.348    3.46    4       33.2       10.8
   80   4   0  -5 38.586  77.173   0.349    3.45    2       84.6       35.0
   81   1   3   3 39.036  78.072   0.352    3.38    4      103.0      102.0
   82   2   4  -2 39.092  78.185   0.352    3.38    4      120.8      139.9
   83   0   4   2 39.235  78.47    0.354    3.36    4       11.5        1.3
   84   5   1   1 39.5    78.999   0.356    3.32    4       10.8        1.1
   85   3   1   3 39.563  79.126   0.356    3.31    4       74.0       51.5
   86   6   0  -4 40.299  80.598   0.362    3.22    2      105.7       51.0
   87   1   1  -5 40.318  80.636   0.362    3.22    4       58.3       31.1
   88   2   4   1 40.393  80.786   0.362    3.21    4      157.7      226.5
   89   3   3  -4 40.9    81.8     0.366    3.15    4       36.2       11.7
   90   5   3  -2 41.088  82.175   0.367    3.13    4       33.5       10.0
   91   1   3  -4 41.182  82.365   0.368    3.12    4       28.0        7.0
   92   6   0   0 41.303  82.606   0.369    3.11    2      101.5       45.4
   93   6   2  -2 41.386  82.771   0.37     3.1     4      144.7      184.2
   94   2   0   4 41.429  82.858   0.37     3.09    2       70.7       22.0
   95   5   3  -1 41.643  83.285   0.371    3.07    4       82.3       59.0
   96   3   3   2 41.651  83.303   0.372    3.07    4       48.5       20.5
   97   4   2   2 42.089  84.178   0.375    3.03    4       68.0       39.7
   98   0   0   5 42.107  84.214   0.375    3.03    2       60.1       15.5
   99   6   2  -3 42.173  84.346   0.375    3.02    4       34.8       10.4
  100   2   2  -5 42.299  84.597   0.376    3.01    4       36.2       11.2
  101   5   1  -5 42.41   84.82    0.377    3.0     4       83.6       59.6
  102   5   3  -3 42.608  85.215   0.378    2.99    4       71.6       43.4
  103   6   2  -1 42.671  85.343   0.379    2.98    4      103.5       90.6
  104   2   4  -3 42.827  85.655   0.38     2.97    4       53.1       23.7
  105   4   2  -5 43.339  86.678   0.384    2.93    4        0.7        0.0
  106   5   3   0 44.261  88.523   0.39     2.87    4       79.1       50.9
  107   4   4  -1 44.363  88.726   0.391    2.86    4       68.6       38.2
  108   0   4   3 44.426  88.852   0.391    2.86    4       76.3       47.2
  109   4   4  -2 44.541  89.082   0.392    2.85    4       53.5       23.2
  110   2   4   2 44.961  89.921   0.395    2.83    4       75.8       46.1


  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   7.707  15.414  6.6699       350.6     25.1     25.4     5.6
    2   1   1   0  10.404  20.807  4.95325      995.6     71.2     72.0     5.6
    3   1   1  -1  11.223  22.446  4.59564      461.3     33.0     33.3     5.6
    4   2   0  -1  11.678  23.355  4.41919       93.0      6.6      6.7     5.6
    5   1   1   1  14.572  29.145  3.55503      285.0     20.4     20.5     5.6
    6   2   0  -2  15.285  30.57   3.39298     1360.3     97.2     97.6     5.6
    7   1   1  -2  16.337  32.674  3.17989     1362.7     97.4     97.6     5.6
    8   0   2   0  16.643  33.286  3.123        172.0     12.3     12.3     5.6
    9   2   0   1  17.638  35.277  2.95195     1399.2    100.0    100.0     5.7
   10   0   2   1  18.436  36.873  2.82832      908.6     64.9     64.8     5.7
   11   3   1  -1  19.303  38.606  2.70588      731.2     52.3     52.1     5.7
   12   2   2  -1  20.531  41.062  2.55042     1231.1     88.0     87.5     5.7
   13   3   1  -2  20.712  41.425  2.52902      324.1     23.2     23.0     5.7
   14   3   1   0  21.085  42.17   2.48632       26.7      1.9      1.9     5.7
   15   1   1   2  21.132  42.263  2.48109      325.0     23.2     23.1     5.7
   16   2   2   0  21.172  42.343  2.47663      243.9     17.4     17.3     5.7
   17   2   0  -3  21.472  42.944  2.44355       50.5      3.6      3.6     5.7
   18   2   2  -2  22.909  45.818  2.29782      142.5     10.2     10.1     5.7
   19   0   2   2  23.103  46.206  2.27954      179.8     12.9     12.7     5.7
   20   1   1  -3  23.29   46.58   2.26225       43.9      3.1      3.1     5.7
   21   4   0  -1  23.638  47.275  2.23084       58.7      4.2      4.1     5.7
   22   0   0   3  23.723  47.446  2.2233       127.7      9.1      9.0     5.7
   23   4   0  -2  23.879  47.758  2.2096        56.6      4.0      4.0     5.7
   24   2   0   2  24.44   48.881  2.16185      238.9     17.1     16.8     5.7
   25   2   2   1  24.642  49.284  2.14527      122.7      8.8      8.6     5.7
   26   3   1   1  25.515  51.029  2.07655       62.8      4.5      4.4     5.8
   27   4   0   0  26.106  52.211  2.03273       69.3      5.0      4.9     5.8
   28   1   3   0  26.326  52.652  2.01693       27.8      2.0      1.9     5.8
   29   1   3  -1  26.704  53.408  1.99042       52.7      3.8      3.7     5.8
   30   4   0  -3  26.775  53.55   1.98552       16.6      1.2      1.2     5.8
   31   2   2  -3  27.696  55.392  1.92447       84.6      6.0      5.9     5.8
   32   1   3   1  28.479  56.957  1.87585       51.2      3.7      3.6     5.8
   33   1   1   3  28.835  57.669  1.85463      254.1     18.2     17.7     5.8
   34   2   0  -4  28.961  57.921  1.84727       51.7      3.7      3.6     5.8
   35   1   3  -2  29.547  59.094  1.81382      166.9     11.9     11.6     5.8
   36   0   2   3  29.594  59.188  1.8112        67.1      4.8      4.7     5.8
   37   4   2  -2  29.728  59.456  1.80377       38.9      2.8      2.7     5.8
   38   2   2   2  30.212  60.425  1.77752      126.4      9.0      8.8     5.8
   39   3   1  -4  30.959  61.917  1.73878       45.0      3.2      3.1     5.8
   40   1   1  -4  31.275  62.549  1.72297       36.1      2.6      2.5     5.8
   41   3   3  -1  31.521  63.042  1.71086      208.6     14.9     14.4     5.9
   42   4   2   0  31.67   63.34   1.70364      188.7     13.5     13.0     5.9
   43   5   1  -1  31.787  63.573  1.69805      112.3      8.0      7.8     5.9
   44   4   0  -4  31.819  63.639  1.69649      220.1     15.7     15.2     5.9
   45   4   2  -3  32.265  64.529  1.67555      706.1     50.5     48.7     5.9
   46   0   0   4  32.44   64.88   1.66747      147.4     10.5     10.2     5.9
   47   3   3  -2  32.529  65.058  1.66341       44.9      3.2      3.1     5.9
   48   3   3   0  32.802  65.604  1.65108       20.2      1.4      1.4     5.9
   49   5   1  -3  32.849  65.698  1.64899       94.0      6.7      6.5     5.9
   50   2   2  -4  34.234  68.468  1.58995      304.0     21.7     20.8     5.9
   51   5   1   0  34.637  69.273  1.57372       78.6      5.6      5.4     5.9
   52   0   4   0  34.947  69.894  1.5615       318.6     22.8     21.8     5.9
   53   4   2   1  35.939  71.879  1.52397      304.9     21.8     20.8     5.9
   54   3   3   1  36.247  72.495  1.51277       37.6      2.7      2.6     5.9
   55   4   0   2  37.302  74.604  1.47598      147.9     10.6     10.0     6.0
   56   2   2   3  37.38   74.759  1.47335      249.7     17.8     16.9     6.0
   57   0   2   4  37.452  74.903  1.47093       21.3      1.5      1.4     6.0
   58   2   0  -5  37.518  75.035  1.46872       70.4      5.0      4.8     6.0
   59   6   0  -1  37.901  75.803  1.45605       18.5      1.3      1.2     6.0
   60   4   0  -5  38.586  77.173  1.43413       35.0      2.5      2.4     6.0
   61   1   3   3  39.036  78.072  1.42021      102.0      7.3      6.9     6.0
   62   2   4  -2  39.092  78.185  1.41849      139.9     10.0      9.4     6.0
   63   3   1   3  39.563  79.126  1.40433       51.5      3.7      3.5     6.0
   64   6   0  -4  40.299  80.598  1.38294       82.1      5.9      5.5     6.1
   65   2   4   1  40.393  80.786  1.38029      226.5     16.2     15.1     6.1
   66   6   0   0  41.303  82.606  1.35516       45.4      3.2      3.0     6.1
   67   6   2  -2  41.386  82.771  1.35294      184.2     13.2     12.3     6.1
   68   2   0   4  41.429  82.858  1.35177       22.0      1.6      1.5     6.1
   69   5   3  -1  41.643  83.285  1.3461        79.6      5.7      5.3     6.1
   70   4   2   2  42.089  84.178  1.33445       55.3      4.0      3.7     6.1
   71   5   1  -5  42.41   84.82   1.32624       59.6      4.3      3.9     6.1
   72   5   3  -3  42.608  85.215  1.32126       43.4      3.1      2.9     6.1
   73   6   2  -1  42.671  85.343  1.31967       90.6      6.5      6.0     6.1
   74   2   4  -3  42.827  85.655  1.31579       23.7      1.7      1.6     6.1
   75   5   3   0  44.261  88.523  1.28159       50.9      3.6      3.3     6.2
   76   4   4  -1  44.363  88.726  1.27925       38.2      2.7      2.5     6.2
   77   0   4   3  44.426  88.852  1.27783       47.2      3.4      3.1     6.2
   78   4   4  -2  44.541  89.082  1.27521       23.2      1.7      1.5     6.2
   79   2   4   2  44.961  89.921  1.26583       46.1      3.3      3.0     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)