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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LEVERETTITE

1

Cu(3)(Co,Cu,Mn)(OH)(6)Cl(2)


Hexagonal  R 3(-)m  Z = 3

R3(-)m

21 .3 .14

Ref.Str.:

         Kampf A.R., Sciberras M.J, Williams P.A., Dini M.,

         Molina Donoso A.A. (2004)

         * Mineral. Mag., 77, 3047-3054

         R: from Torrecillas mine, Iquique Provence, Chile.

         N.A.D.

                   Initial data from BDM-file 

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

             a =   6.8436   alpha =   90.0 
             b =   6.8436   beta  =   90.0 
             c =  14.0637   gamma =  120.0 

    Unit cell volume (cub. angs.) =   570.43

    Molar volume ( cub.cm/mol.) =   114.53

  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      0.0    Co    = 0.42, Cu    = 0.33, Mn    = 0.25
   2 0.5     0.0     0.0      0.0    Cu    = 1.00
   3 0.2064  0.7936  0.0612   0.0    O     = 1.00
   4 0.0     0.0     0.1941   0.0    Cl    = 1.00
   5 0.135   0.865   0.074    0.0    H     = 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     0.5        0.0        0.0   
     3       3     0.2064     0.7936     0.0612
     4       4     0.0        0.0        0.1941
     5       5     0.135      0.865      0.074 
     6       2     0.0        0.5        0.0   
     7       2     0.5        0.5        0.0   
     8       3     0.2064     0.4128     0.0612
     9       3     0.5872     0.7936     0.0612
    10       5     0.135      0.27       0.074 
    11       5     0.73       0.865      0.074 
    12       1     0.6667     0.3333     0.8333
    13       1     0.3333     0.6667     0.1667
    14       2     0.6667     0.8333     0.3333
    15       2     0.8333     0.1667     0.6667
    16       3     0.8731     0.7461     0.3945
    17       3     0.9205     0.4603     0.7279
    18       4     0.6667     0.3333     0.5274
    19       4     0.3333     0.6667     0.8607
    20       5     0.8017     0.6033     0.4073
    21       5     0.0633     0.5317     0.7407
    22       2     0.1667     0.8333     0.3333
    23       2     0.8333     0.6667     0.6667
    24       2     0.1667     0.3333     0.3333
    25       2     0.3333     0.1666     0.6667
    26       3     0.2539     0.1269     0.3945
    27       3     0.5397     0.4603     0.7279
    28       3     0.8731     0.1269     0.3945
    29       3     0.5397     0.0795     0.7279
    30       5     0.3967     0.1983     0.4073
    31       5     0.4683     0.5317     0.7407
    32       5     0.8017     0.1983     0.4073
    33       5     0.4683     0.9366     0.7407
    34       3     0.7936     0.2064     0.9388
    35       4     0.0        0.0        0.8059
    36       5     0.865      0.135      0.926 
    37       3     0.7936     0.5872     0.9388
    38       3     0.4128     0.2064     0.9388
    39       5     0.865      0.73       0.926 
    40       5     0.27       0.135      0.926 
    41       3     0.1269     0.2539     0.6055
    42       3     0.0795     0.5397     0.2721
    43       4     0.3333     0.6667     0.4726
    44       4     0.6667     0.3333     0.1393
    45       5     0.1983     0.3967     0.5927
    46       5     0.9367     0.4683     0.2593
    47       3     0.7461     0.8731     0.6055
    48       3     0.4603     0.5397     0.2721
    49       3     0.1269     0.8731     0.6055
    50       3     0.4603     0.9205     0.2721
    51       5     0.6033     0.8017     0.5927
    52       5     0.5317     0.4683     0.2593
    53       5     0.1983     0.8017     0.5927
    54       5     0.5317     0.0634     0.2593


X-ray density (g/cm cub.)   =      3.69

MU (1/cm) =     274.816    Mass attenuation coefficient (cm**2/g) =     74.409

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

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

    1   Co   ,Cu   ,Mn       3.348        6
                                                 2.1128       3
                                                 2.1128       3
                                                 2.1129       3
                                                 2.1128       3
                                                 2.1128       3
                                                 2.1129       3
    2    Cu                  3.348        6
                                                 1.9837       3
                                                 1.9837       3
                                                 2.782        4
                                                 1.9837       3
                                                 1.9837       3
                                                 2.782        4
    3    O                   3.804       10
                                                 3.0785       4
                                                 2.6061       3
                                                 2.6061       3
                                                 3.1957       4
                                                 2.9915       3
                                                 2.9915       3
                                                 3.3263       3
                                                 3.6244       4
                                                 3.6243       4
                                                 3.3264       3
    4    Cl                  4.344       15
                                                 3.0785       3
                                                 3.0785       3
                                                 3.0785       3
                                                 3.1956       3
                                                 3.1956       3
                                                 3.1956       3
                                                 3.6244       3
                                                 3.6243       3
                                                 4.0256       4
                                                 4.0256       4
                                                 4.0256       4
                                                 3.6244       3
                                                 3.6243       3
                                                 3.6244       3
                                                 3.6243       3
    5    H                   2.172        1
                                                 0.8653       3

  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  8.108  16.216   0.092   97.6     6      147.5     3914.8
    2   0   0   3  9.457  18.915   0.107   71.15    2      134.7      793.1
    3   1   0  -2  9.786  19.572   0.11    66.31    6       39.2      187.6
    4   1   1   0 13.009  26.019   0.146   36.61    6       55.3      206.6
    5   1   0   4 14.758  29.516   0.165   28.01    6       51.8      138.3
    6   2   0  -1 15.405  30.81    0.172   25.54    6      163.5     1259.0
    7   1   1   3 16.183  32.365   0.181   22.97   12      208.5     3681.2
    8   2   0   2 16.384  32.768   0.183   22.36    6      127.1      666.5
    9   1   0  -5 17.646  35.291   0.197   19.03    6       10.1        3.6
   10   0   0   6 19.185  38.371   0.213   15.83    2      228.6      508.3
   11   2   0  -4 19.874  39.747   0.221   14.64    6      344.0     3194.8
   12   2   1   1 20.377  40.754   0.226   13.85   12       55.0      154.6
   13   2   1  -2 21.155  42.309   0.234   12.74   12       25.6       30.7
   14   2   0   5 22.183  44.367   0.245   11.45    6      166.6      586.0
   15   3   0   0 22.948  45.897   0.253   10.6     6       11.6        2.7
   16   1   1   6 23.474  46.948   0.259   10.07   12       33.0       40.5
   17   1   0   7 23.88   47.76    0.263    9.69    6      173.0      534.5
   18   2   1   4 24.062  48.124   0.265    9.52   12        2.2        0.2
   19   3   0  -3 25.031  50.062   0.275    8.71    6      242.3      942.2
   20   3   0   3 25.031  50.062   0.275    8.71    6      135.4      294.1
   21   2   1  -5 26.077  52.155   0.285    7.93   12       71.5      149.5
   22   2   2   0 26.758  53.515   0.292    7.48    6      335.8     1555.2
   23   1   0  -8 27.196  54.392   0.297    7.21    6       60.5       48.6
   24   2   0  -7 27.594  55.188   0.301    6.97    6      149.7      288.2
   25   3   1  -1 28.151  56.301   0.306    6.66   12      106.9      280.9
   26   2   2   3 28.637  57.275   0.311    6.41   12       96.0      217.8
   27   3   1   2 28.766  57.532   0.312    6.35   12       76.5      136.9
   28   0   0   9 29.534  59.068   0.32     5.98    2       63.6       14.9
   29   2   0   8 30.628  61.257   0.331    5.51    6      205.5      429.3
   30   3   0  -6 30.658  61.317   0.331    5.5     6        2.4        0.1
   31   3   0   6 30.658  61.317   0.331    5.5     6       78.8       62.9
   32   2   1   7 30.998  61.996   0.334    5.37   12      175.8      611.6
   33   3   1  -4 31.15   62.301   0.336    5.31   12        6.1        0.7
   34   4   0   1 31.517  63.033   0.339    5.18    6      164.2      257.2
   35   4   0  -2 32.092  64.184   0.345    4.97    6      171.7      270.6
   36   1   1   9 32.813  65.627   0.352    4.74   12       97.2      165.2
   37   3   1   5 32.871  65.743   0.352    4.72   12       54.3       51.4
   38   2   1  -8 33.847  67.695   0.362    4.44   12       98.1      157.7
   39   2   2   6 33.876  67.752   0.362    4.43   12      229.7      862.3
   40   1   0  10 34.258  68.516   0.365    4.33    6       62.2       30.9
   41   4   0   4 34.343  68.686   0.366    4.31    6      248.8      491.9
   42   3   2   1 34.691  69.383   0.369    4.22   12      120.7      226.6
   43   3   2  -2 35.24   70.481   0.375    4.09   12       39.1       23.1
   44   4   0  -5 35.986  71.972   0.381    3.92    6      156.4      176.9
   45   4   1   0 36.554  73.109   0.387    3.81   12       39.6       22.0
   46   3   1  -7 37.262  74.524   0.393    3.67   12      115.4      180.3
   47   2   0 -10 37.319  74.639   0.394    3.66    6      249.9      421.7
   48   3   2   4 37.402  74.803   0.394    3.65   12       44.2       26.2
   49   1   0 -11 38.049  76.098   0.4      3.54    6       84.0       46.0
   50   4   1  -3 38.158  76.316   0.401    3.52   12      125.8      205.4
   51   4   1   3 38.158  76.316   0.401    3.52   12      159.6      330.5
   52   3   0  -9 38.939  77.879   0.408    3.4     6       61.9       24.0
   53   3   0   9 38.939  77.879   0.408    3.4     6       84.7       45.0
   54   3   2  -5 38.994  77.987   0.408    3.39   12        5.1        0.3
   55   3   1   8 39.907  79.814   0.416    3.27   12       45.6       25.1
   56   4   0   7 40.237  80.474   0.419    3.23    6       89.5       47.7
   57   2   1  10 40.293  80.587   0.42     3.22   12       12.5        1.8
   58   5   0  -1 40.703  81.406   0.423    3.17    6       33.4        6.5
   59   2   0  11 41.008  82.015   0.426    3.14    6      190.8      210.6
   60   0   0  12 41.09   82.181   0.427    3.13    2      172.5       57.2
   61   5   0   2 41.224  82.448   0.428    3.11    6       13.4        1.0
   62   2   2   9 41.882  83.764   0.433    3.05   12       95.7      103.0
   63   3   3   0 42.48   84.959   0.438    3.0     6       76.2       32.1
   64   4   0  -8 42.835  85.67    0.441    2.97    6      142.6      111.3
   65   4   1  -6 42.862  85.723   0.442    2.96   12       27.1        8.0
   66   4   1   6 42.862  85.723   0.442    2.96   12        1.2        0.0
   67   3   2   7 43.161  86.322   0.444    2.94   12      120.5      157.5
   68   5   0  -4 43.296  86.593   0.445    2.93    6        3.6        0.1
   69   4   2  -1 43.622  87.244   0.448    2.91   12      118.7      151.1
   70   2   1 -11 43.924  87.848   0.45     2.89   12       70.0       52.3
   71   1   1  12 44.006  88.012   0.451    2.88   12       34.2       12.5
   72   3   3   3 44.03   88.059   0.451    2.88   12      117.2      146.1
   73   4   2   2 44.138  88.276   0.452    2.88   12      155.2      255.6
   74   5   0   5 44.844  89.689   0.458    2.84    6       54.9       15.8


  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   8.108  16.216  5.46157     3914.8    100.0    100.0     5.6
    2   0   0   3   9.457  18.915  4.6879       793.1     20.3     20.2     5.6
    3   1   0   2   9.786  19.572  4.53178      187.6      4.8      4.8     5.6
    4   1   1   0  13.009  26.019  3.4218       206.6      5.3      5.2     5.6
    5   1   0   4  14.758  29.516  3.02387      138.3      3.5      3.5     5.6
    6   2   0   1  15.405  30.81   2.89969     1259.0     32.2     31.8     5.6
    7   1   1   3  16.183  32.365  2.76385     3681.2     94.0     92.9     5.6
    8   2   0   2  16.384  32.768  2.73078      666.5     17.0     16.8     5.6
    9   0   0   6  19.185  38.371  2.34395      508.3     13.0     12.8     5.7
   10   2   0   4  19.874  39.747  2.26589     3194.8     81.6     80.1     5.7
   11   2   1   1  20.377  40.754  2.21221      154.6      3.9      3.9     5.7
   12   2   0   5  22.183  44.367  2.04008      586.0     15.0     14.6     5.7
   13   1   1   6  23.474  46.948  1.93376       40.5      1.0      1.0     5.7
   14   1   0   7  23.88   47.76   1.90275      534.5     13.7     13.3     5.7
   15   3   0   3  25.031  50.062  1.82052     1236.3     31.6     30.6     5.7
   16   2   1   5  26.077  52.155  1.75228      149.5      3.8      3.7     5.8
   17   2   2   0  26.758  53.515  1.7109      1555.2     39.7     38.4     5.8
   18   1   0   8  27.196  54.392  1.68538       48.6      1.2      1.2     5.8
   19   2   0   7  27.594  55.188  1.66294      288.2      7.4      7.1     5.8
   20   3   1   1  28.151  56.301  1.63267      280.9      7.2      6.9     5.8
   21   2   2   3  28.637  57.275  1.60721      217.8      5.6      5.3     5.8
   22   3   1   2  28.766  57.532  1.60063      136.9      3.5      3.4     5.8
   23   2   0   8  30.628  61.257  1.51194      429.3     11.0     10.5     5.8
   24   3   0   6  30.658  61.317  1.51059       62.9      1.6      1.5     5.8
   25   2   1   7  30.998  61.996  1.49567      611.6     15.6     14.9     5.8
   26   4   0   1  31.517  63.033  1.47353      257.2      6.6      6.3     5.9
   27   4   0   2  32.092  64.184  1.44985      270.6      6.9      6.6     5.9
   28   1   1   9  32.813  65.627  1.42143      165.2      4.2      4.0     5.9
   29   3   1   5  32.871  65.743  1.4192        51.4      1.3      1.2     5.9
   30   2   2   6  33.876  67.752  1.38192     1020.0     26.1     24.6     5.9
   31   4   0   4  34.343  68.686  1.36539      491.9     12.6     11.9     5.9
   32   3   2   1  34.691  69.383  1.35338      226.6      5.8      5.5     5.9
   33   4   0   5  35.986  71.972  1.31092      176.9      4.5      4.2     5.9
   34   3   1   7  37.262  74.524  1.27222      180.3      4.6      4.3     6.0
   35   2   0  10  37.319  74.639  1.27055      421.7     10.8     10.1     6.0
   36   1   0  11  38.049  76.098  1.24977       46.0      1.2      1.1     6.0
   37   4   1   3  38.158  76.316  1.24674      535.9     13.7     12.7     6.0
   38   3   0   9  38.939  77.879  1.22559       69.0      1.8      1.6     6.0
   39   4   0   7  40.237  80.474  1.19247       47.7      1.2      1.1     6.0
   40   2   0  11  41.008  82.015  1.17392      210.6      5.4      4.9     6.1
   41   0   0  12  41.09   82.181  1.17198       57.2      1.5      1.3     6.1
   42   2   2   9  41.882  83.764  1.15381      103.0      2.6      2.4     6.1
   43   4   0   8  42.835  85.67   1.13295      119.3      3.0      2.8     6.1
   44   3   2   7  43.161  86.322  1.12605      157.5      4.0      3.7     6.1
   45   4   2   1  43.622  87.244  1.11651      151.1      3.9      3.5     6.2
   46   2   1  11  43.924  87.848  1.11039       52.3      1.3      1.2     6.2
   47   3   3   3  44.03   88.059  1.10827      158.5      4.0      3.7     6.2
   48   4   2   2  44.138  88.276  1.1061       255.6      6.5      5.9     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)