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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IODINE

1, at 26'C

I(2)


Orthorhombic  B mab  Z = 4

Bmab

28 .5 .1993

Ref.Str.:

         Wyckoff R.W.G. (1964)

         * Crystal Structures, 1, 52-53

         R: ATOMIC. N.A.D.

                   Initial data from BDM-file 

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

             a =   7.2701   alpha =   90.0 
             b =   9.7934   beta  =   90.0 
             c =   4.79     gamma =   90.0 

    Unit cell volume (cub. angs.) =   341.05

    Molar volume ( cub.cm/mol.) =    51.36

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

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

   1 0.0     0.1156  0.1493   0.0    I     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.1156     0.1493
     2       1     0.0        0.8844     0.8507
     3       1     0.5        0.3844     0.1493
     4       1     0.5        0.6156     0.8507
     5       1     0.0        0.3844     0.6493
     6       1     0.0        0.6156     0.3507
     7       1     0.5        0.1156     0.6493
     8       1     0.5        0.8844     0.3507


X-ray density (g/cm cub.)   =      4.94

MU (1/cm) =    1452.806    Mass attenuation coefficient (cm**2/g) =    294.0  

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

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

    1    I                   5.28        16
                                                 4.79         1
                                                 4.79         1
                                                 4.0515       1
                                                 2.6782       1
                                                 4.4881       1
                                                 4.4881       1
                                                 3.5589       1
                                                 3.5589       1
                                                 4.9908       1
                                                 4.9908       1
                                                 4.3531       1
                                                 4.3531       1
                                                 4.3531       1
                                                 4.3531       1
                                                 4.3899       1
                                                 4.3899       1

  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   0   2   0  9.051  18.101   0.102   77.89    2       45.7      280.0
    2   1   1   1 12.006  24.012   0.135   43.34    8      163.5     7973.4
    3   2   0   0 12.234  24.468   0.138   41.67    2      368.5     9730.3
    4   1   2   1 14.398  28.796   0.161   29.52    8      284.5    16435.5
    5   2   2   0 15.302  30.604   0.171   25.91    4       41.2      151.5
    6   1   3   1 17.732  35.464   0.198   18.83    8      113.5     1668.3
    7   0   4   0 18.337  36.675   0.204   17.49    2      323.4     3144.9
    8   0   0   2 18.761  37.522   0.209   16.63    2       99.3      282.1
    9   0   1   2 19.335  38.671   0.215   15.56    4      207.3     2299.5
   10   0   2   2 20.979  41.958   0.232   12.98    4       11.3        5.7
   11   3   1   1 21.395  42.79    0.237   12.42    8      140.0     1675.0
   12   1   4   1 21.646  43.292   0.239   12.1     8       59.6      295.1
   13   2   4   0 22.292  44.583   0.246   11.32    4      303.8     3592.7
   14   2   0   2 22.653  45.306   0.25    10.92    4       93.4      327.7
   15   3   2   1 22.918  45.835   0.253   10.64    8      247.8     4493.2
   16   2   1   2 23.148  46.295   0.255   10.4     8      195.4     2729.4
   17   0   3   2 23.509  47.018   0.259   10.04    4      240.1     1990.3
   18   2   2   2 24.585  49.169   0.27     9.07    8       10.7        7.1
   19   4   0   0 25.075  50.151   0.275    8.67    2      299.8     1339.7
   20   3   3   1 25.295  50.59    0.277    8.5     8      101.0      596.0
   21   1   5   1 25.969  51.938   0.284    8.01    8      154.4     1312.7
   22   0   4   2 26.738  53.476   0.292    7.49    4       85.6      188.6
   23   2   3   2 26.852  53.703   0.293    7.42    8      228.7     2670.1
   24   4   2   0 26.876  53.752   0.293    7.4     4       34.4       30.2
   25   0   6   0 28.159  56.317   0.306    6.66    2       99.6      113.6
   26   3   4   1 28.376  56.753   0.308    6.54    8       54.0      131.3
   27   2   4   2 29.822  59.645   0.323    5.85    8       82.0      270.6
   28   1   1   3 30.01   60.019   0.325    5.77    8      198.1     1557.5
   29   0   5   2 30.533  61.065   0.33     5.55    4      124.8      297.2
   30   1   6   1 30.644  61.287   0.331    5.51    8      209.9     1668.5
   31   2   6   0 31.152  62.304   0.336    5.31    4       95.7      167.1
   32   1   2   3 31.223  62.446   0.336    5.28    8       87.9      281.0
   33   4   4   0 31.858  63.717   0.343    5.05    4      265.5     1225.7
   34   3   5   1 32.047  64.094   0.344    4.99    8      142.1      693.5
   35   4   0   2 32.142  64.285   0.345    4.96    4       81.8      114.1
   36   4   1   2 32.535  65.069   0.349    4.83    8      171.5      976.9
   37   1   3   3 33.188  66.376   0.355    4.63    8      145.3      671.7
   38   2   5   2 33.398  66.796   0.357    4.57    8      120.2      453.9
   39   4   2   2 33.697  67.393   0.36     4.48    8        9.5        2.8
   40   5   1   1 34.0    67.999   0.363    4.4     8      117.5      417.5
   41   0   6   2 34.826  69.652   0.371    4.19    4       27.4       10.8
   42   5   2   1 35.138  70.276   0.374    4.11    8      209.8     1244.7
   43   4   3   2 35.592  71.183   0.378    4.01    8      203.9     1146.1
   44   3   1   3 35.666  71.332   0.378    3.99    8      184.2      932.0
   45   1   7   1 35.681  71.363   0.379    3.99    8       55.9       85.8
   46   1   4   3 35.846  71.692   0.38     3.95    8       19.5       10.4
   47   3   6   1 36.247  72.494   0.384    3.87    8      195.4     1016.1
   48   3   2   3 36.781  73.562   0.389    3.76    8       82.0      173.9
   49   5   3   1 37.0    74.0     0.391    3.72    8       86.5      191.5
   50   2   6   2 37.527  75.054   0.395    3.62    8       26.5       17.6
   51   4   4   2 38.177  76.353   0.401    3.52    8       73.8      131.7
   52   3   3   3 38.613  77.226   0.405    3.45    8      135.9      437.8
   53   0   8   0 38.993  77.985   0.408    3.39    2      222.6      289.0
   54   1   5   3 39.151  78.301   0.41     3.37    8      208.5     1007.1
   55   4   6   0 39.367  78.734   0.412    3.34    4       86.4       85.7
   56   6   0   0 39.473  78.946   0.413    3.32    2      248.6      353.3
   57   5   4   1 39.552  79.104   0.413    3.31    8       46.9       50.1
   58   0   7   2 39.615  79.23    0.414    3.3     4      220.6      552.8
   59   0   0   4 40.033  80.067   0.418    3.25    2      202.4      228.9
   60   0   1   4 40.393  80.786   0.421    3.21    4       93.7       96.8
   61   6   2   0 40.911  81.822   0.425    3.15    4       28.8        9.0
   62   3   7   1 40.977  81.954   0.426    3.14    8       52.5       59.6
   63   3   4   3 41.135  82.27    0.427    3.12    8       18.4        7.2
   64   1   8   1 41.15   82.3     0.427    3.12    8       89.5      172.0
   65   4   5   2 41.422  82.843   0.429    3.09    8      109.1      253.5
   66   0   2   4 41.467  82.934   0.43     3.09    4       23.5        5.8
   67   2   8   0 41.601  83.203   0.431    3.08    4      216.1      493.8
   68   2   7   2 42.215  84.43    0.436    3.02    8      214.1      951.9
   69   2   0   4 42.628  85.257   0.44     2.98    4      196.5      396.2
   70   5   5   1 42.773  85.545   0.441    2.97    8      124.9      319.1
   71   2   1   4 42.984  85.968   0.443    2.96    8       91.0      168.3
   72   1   6   3 43.089  86.177   0.443    2.95    8       72.0      105.0
   73   0   3   4 43.247  86.494   0.445    2.94    4      112.1      126.9
   74   2   2   4 44.049  88.097   0.451    2.88    8       22.8       10.3
   75   3   5   3 44.337  88.673   0.454    2.86    8      196.7      762.1
   76   0   8   2 44.963  89.926   0.459    2.83    4       62.6       38.2


  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   0   2   0   9.051  18.101  4.89672      280.0      1.7      1.7     5.6
    2   1   1   1  12.006  24.012  3.70295     7973.4     48.5     48.7     5.6
    3   2   0   0  12.234  24.468  3.63504     9730.3     59.2     59.4     5.6
    4   1   2   1  14.398  28.796  3.09776    16435.5    100.0    100.0     5.6
    5   1   3   1  17.732  35.464  2.52909     1668.3     10.2     10.1     5.7
    6   0   4   0  18.337  36.675  2.44836     3144.9     19.1     19.0     5.7
    7   0   0   2  18.761  37.522  2.39502      282.1      1.7      1.7     5.7
    8   0   1   2  19.335  38.671  2.32646     2299.5     14.0     13.9     5.7
    9   3   1   1  21.395  42.79   2.11152     1675.0     10.2     10.1     5.7
   10   1   4   1  21.646  43.292  2.08821      295.1      1.8      1.8     5.7
   11   2   4   0  22.292  44.583  2.03069     3592.7     21.9     21.5     5.7
   12   2   0   2  22.653  45.306  1.99994      327.7      2.0      2.0     5.7
   13   3   2   1  22.918  45.835  1.97809     4493.2     27.3     26.9     5.7
   14   2   1   2  23.148  46.295  1.9595      2729.4     16.6     16.3     5.7
   15   0   3   2  23.509  47.018  1.93105     1990.3     12.1     11.9     5.7
   16   4   0   0  25.075  50.151  1.81752     1339.7      8.2      8.0     5.7
   17   3   3   1  25.295  50.59   1.80275      596.0      3.6      3.5     5.8
   18   1   5   1  25.969  51.938  1.7591      1312.7      8.0      7.8     5.8
   19   0   4   2  26.738  53.476  1.71208      188.6      1.1      1.1     5.8
   20   2   3   2  26.852  53.703  1.70536     2700.2     16.4     16.0     5.8
   21   2   4   2  29.822  59.645  1.54888      270.6      1.6      1.6     5.8
   22   1   1   3  30.01   60.019  1.54011     1557.5      9.5      9.2     5.8
   23   0   5   2  30.533  61.065  1.51621      297.2      1.8      1.7     5.8
   24   1   6   1  30.644  61.287  1.51125     1668.5     10.2      9.8     5.8
   25   2   6   0  31.152  62.304  1.48901      167.1      1.0      1.0     5.8
   26   1   2   3  31.223  62.446  1.48597      281.0      1.7      1.6     5.8
   27   4   4   0  31.858  63.717  1.45936     1225.7      7.5      7.2     5.9
   28   3   5   1  32.047  64.094  1.45168      693.5      4.2      4.1     5.9
   29   4   1   2  32.535  65.069  1.43226      976.9      5.9      5.7     5.9
   30   1   3   3  33.188  66.376  1.40718      671.7      4.1      3.9     5.9
   31   2   5   2  33.398  66.796  1.39936      453.9      2.8      2.6     5.9
   32   5   1   1  34.0    67.999  1.37749      417.5      2.5      2.4     5.9
   33   5   2   1  35.138  70.276  1.33835     1244.7      7.6      7.2     5.9
   34   4   3   2  35.592  71.183  1.3235      1146.1      7.0      6.6     5.9
   35   3   1   3  35.666  71.332  1.32111     1017.8      6.2      5.9     5.9
   36   3   6   1  36.247  72.494  1.30276     1016.1      6.2      5.8     5.9
   37   3   2   3  36.781  73.562  1.28646      173.9      1.1      1.0     6.0
   38   5   3   1  37.0    74.0    1.27993      191.5      1.2      1.1     6.0
   39   3   3   3  38.613  77.226  1.23432      437.8      2.7      2.5     6.0
   40   0   8   0  38.993  77.985  1.22418      289.0      1.8      1.6     6.0
   41   1   5   3  39.151  78.301  1.22003     1007.1      6.1      5.7     6.0
   42   6   0   0  39.473  78.946  1.21168      353.3      2.1      2.0     6.0
   43   0   7   2  39.615  79.23   1.20805      552.8      3.4      3.1     6.0
   44   0   0   4  40.033  80.067  1.19751      228.9      1.4      1.3     6.0
   45   1   8   1  41.15   82.3    1.17058      179.3      1.1      1.0     6.1
   46   4   5   2  41.422  82.843  1.16428      253.5      1.5      1.4     6.1
   47   2   8   0  41.601  83.203  1.16016      493.8      3.0      2.8     6.1
   48   2   7   2  42.215  84.43   1.1464       951.9      5.8      5.3     6.1
   49   2   0   4  42.628  85.257  1.13738      396.2      2.4      2.2     6.1
   50   5   5   1  42.773  85.545  1.13428      319.1      1.9      1.8     6.1
   51   2   1   4  42.984  85.968  1.12979      168.3      1.0      0.9     6.1
   52   3   5   3  44.337  88.673  1.10217      762.1      4.6      4.2     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)