Institute of Experimental Mineralogy
                 Russian Academy of Sciences
     -------------------------------------------------
           142432, Chernogolovka, Moscow district
             A.V. Chichagov  +7(496)52-22320

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DIAMOND

2, mathematical model

C


Orthorhombic  P ban  Z = 16

Pban

15 .11 .10

Ref.Str.:

         Fayos J. (1999)

         * J. Solid State Chem., 148, 278-285

         R: ATOMIC.   N.A.D.

                   Initial data from BDM-file 

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

             a =   4.127    alpha =   90.0 
             b =   4.937    beta  =   90.0 
             c =   4.819    gamma =   90.0 

    Unit cell volume (cub. angs.) =    98.19

    Molar volume ( cub.cm/mol.) =     3.7 

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

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

   1 0.0257  0.1387  0.3376   0.0    C     = 1.00
   2 0.3312  0.1644  0.1871   0.0    C     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0257     0.1387     0.3376
     2       2     0.3312     0.1644     0.1871
     3       1     0.9743     0.8613     0.3376
     4       2     0.6688     0.8356     0.1871
     5       1     0.4743     0.6387     0.3376
     6       2     0.1688     0.6644     0.1871
     7       1     0.5257     0.3613     0.3376
     8       2     0.8312     0.3356     0.1871
     9       1     0.5257     0.6387     0.6624
    10       2     0.8312     0.6644     0.8129
    11       1     0.4743     0.3613     0.6624
    12       2     0.1688     0.3356     0.8129
    13       1     0.9743     0.1387     0.6624
    14       2     0.6688     0.1644     0.8129
    15       1     0.0257     0.8613     0.6624
    16       2     0.3312     0.8356     0.8129


X-ray density (g/cm cub.)   =      3.25

MU (1/cm) =      14.946    Mass attenuation coefficient (cm**2/g) =      4.6  

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

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

    1    C                   1.848        4
                                                 1.46         2
                                                 1.3859       1
                                                 1.4544       2
                                                 1.5795       1
    2    C                   1.848        2
                                                 1.46         1
                                                 1.4544       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   0   1  9.198  18.395   0.104   75.35    2        5.6       49.0
    2   1   1   0 14.079  28.159   0.158   30.96    4       13.0      215.5
    3   1   1   1 16.923  33.845   0.189   20.85    8       12.8      283.5
    4   0   2   0 18.182  36.365   0.203   17.82    2       18.3      124.1
    5   0   0   2 18.644  37.288   0.208   16.86    2       32.2      361.8
    6   0   2   1 20.524  41.048   0.228   13.63    4        2.4        3.3
    7   2   0   0 21.919  43.837   0.242   11.76    2       10.4       26.3
    8   1   2   1 23.402  46.805   0.258   10.14    8       19.5      319.6
    9   1   1   2 23.686  47.371   0.261    9.87    8        2.6        5.3
   10   2   0   1 23.958  47.917   0.264    9.62    4       15.8       99.5
   11   2   1   1 25.786  51.572   0.282    8.14    8       10.0       67.0
   12   0   2   2 26.534  53.068   0.29     7.62    4        8.5       23.1
   13   0   0   3 28.655  57.309   0.311    6.4     2        1.4        0.2
   14   1   2   2 28.957  57.914   0.314    6.25    8        7.8       31.5
   15   2   2   0 29.113  58.226   0.316    6.18    4        1.7        0.7
   16   2   0   2 29.437  58.874   0.319    6.02    4        1.2        0.3
   17   1   3   0 30.259  60.518   0.327    5.66    4        6.8       10.8
   18   2   2   1 30.805  61.61    0.332    5.44    8        3.3        4.9
   19   2   1   2 31.04   62.081   0.335    5.35    8       13.4       79.9
   20   1   3   1 31.914  63.829   0.343    5.04    8       11.3       53.3
   21   1   1   3 32.527  65.055   0.349    4.83    8       15.2       92.5
   22   0   2   3 34.898  69.796   0.371    4.17    4        4.5        3.5
   23   3   1   0 35.539  71.079   0.377    4.02    4       17.8       52.9
   24   2   2   2 35.603  71.206   0.378    4.01    8        1.7        0.9
   25   1   3   2 36.638  73.276   0.387    3.79    8        0.7        0.2
   26   1   2   3 36.998  73.997   0.391    3.72    8        4.4        6.0
   27   3   1   1 37.074  74.147   0.391    3.71    8        1.6        0.8
   28   2   0   3 37.423  74.846   0.394    3.64    4       22.7       78.1
   29   2   3   1 38.291  76.583   0.402    3.5     8        1.6        0.7
   30   0   4   0 38.615  77.23    0.405    3.45    2       23.2       38.6
   31   2   1   3 38.859  77.717   0.407    3.41    8        4.6        5.9
   32   0   0   4 39.745  79.49    0.415    3.29    2        9.2        5.8
   33   0   4   1 40.108  80.216   0.418    3.24    4        4.3        2.5
   34   3   2   1 41.349  82.697   0.429    3.1     8        5.4        7.4
   35   3   1   2 41.558  83.115   0.431    3.08    8        9.2       21.8
   36   1   4   1 42.123  84.246   0.435    3.03    8       10.7       28.6
   37   2   3   2 42.742  85.484   0.441    2.97    8        2.5        1.5
   38   2   2   3 43.088  86.177   0.443    2.95    8        5.7        8.1
   39   1   1   4 43.164  86.327   0.444    2.94    8        5.4        7.2
   40   1   3   3 44.076  88.151   0.452    2.88    8       18.9       85.0
   41   0   4   2 44.523  89.047   0.455    2.85    4       11.7       16.2


  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   0   1   9.198  18.395  4.819         49.0     13.5     13.7     5.6
    2   1   1   0  14.079  28.159  3.1664       215.5     59.5     60.0     5.6
    3   1   1   1  16.923  33.845  2.64627      283.5     78.3     78.6     5.7
    4   0   2   0  18.182  36.365  2.4685       124.1     34.3     34.3     5.7
    5   0   0   2  18.644  37.288  2.4095       361.8    100.0    100.0     5.7
    6   2   0   0  21.919  43.837  2.0635        26.3      7.3      7.2     5.7
    7   1   2   1  23.402  46.805  1.93934      319.6     88.3     87.5     5.7
    8   1   1   2  23.686  47.371  1.91747        5.3      1.5      1.5     5.7
    9   2   0   1  23.958  47.917  1.89691       99.5     27.5     27.2     5.7
   10   2   1   1  25.786  51.572  1.77071       67.0     18.5     18.2     5.8
   11   0   2   2  26.534  53.068  1.72425       23.1      6.4      6.3     5.8
   12   1   2   2  28.957  57.914  1.59098       31.5      8.7      8.5     5.8
   13   1   3   0  30.259  60.518  1.52862       10.8      3.0      2.9     5.8
   14   2   2   1  30.805  61.61   1.50411        4.9      1.4      1.3     5.8
   15   2   1   2  31.04   62.081  1.49383       79.9     22.1     21.4     5.8
   16   1   3   1  31.914  63.829  1.45707       53.3     14.7     14.3     5.9
   17   1   1   3  32.527  65.055  1.43254       92.5     25.6     24.7     5.9
   18   3   1   0  35.539  71.079  1.32518       52.9     14.6     14.0     5.9
   19   1   2   3  36.998  73.997  1.27998        6.0      1.7      1.6     6.0
   20   2   0   3  37.423  74.846  1.26755       78.1     21.6     20.5     6.0
   21   0   4   0  38.615  77.23   1.23425       38.6     10.7     10.1     6.0
   22   2   1   3  38.859  77.717  1.22773        5.9      1.6      1.5     6.0
   23   0   0   4  39.745  79.49   1.20475        5.8      1.6      1.5     6.0
   24   3   2   1  41.349  82.697  1.16596        7.4      2.0      1.9     6.1
   25   3   1   2  41.558  83.115  1.16115       21.8      6.0      5.6     6.1
   26   1   4   1  42.123  84.246  1.14843       28.6      7.9      7.3     6.1
   27   2   2   3  43.088  86.177  1.12758        8.1      2.2      2.1     6.1
   28   1   1   4  43.164  86.327  1.126          7.2      2.0      1.8     6.1
   29   1   3   3  44.076  88.151  1.10735       85.0     23.5     21.6     6.2
   30   0   4   2  44.523  89.047  1.09851       16.2      4.5      4.1     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)