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

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ANTIMONY

3, at 295’K and 2.22 Gpa, f-arsenic, g-arsenic

Sb


Hexagonal  R 3(-)m  Z = 6

R3(-)m

14 .1 .11

Ref.Str.:

         Akselrud L.G., Hanfland M., Schwarz U. (2003)

         * Z. Kristallogr., 218, 414

         R: ATOMIC. N.A.D.

                   Initial data from BDM-file 

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

             a =   4.2687   alpha =   90.0 
             b =   4.2687   beta  =   90.0 
             c =  10.9244   gamma =  120.0 

    Unit cell volume (cub. angs.) =   172.39

    Molar volume ( cub.cm/mol.) =    17.31

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

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

   1 0.0     0.0     0.2362   0.0    Sb    = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.2362
     2       1     0.6667     0.3333     0.5695
     3       1     0.3333     0.6667     0.9029
     4       1     0.0        0.0        0.7638
     5       1     0.3333     0.6667     0.4305
     6       1     0.6667     0.3333     0.0971


X-ray density (g/cm cub.)   =      7.03

MU (1/cm) =    1899.208    Mass attenuation coefficient (cm**2/g) =    270.0  

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

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

    1    Sb                  4.992       18
                                                 4.2687       1
                                                 4.2687       1
                                                 4.2687       1
                                                 4.2687       1
                                                 4.2687       1
                                                 4.2687       1
                                                 4.397        1
                                                 4.397        1
                                                 4.397        1
                                                 4.3971       1
                                                 4.3971       1
                                                 4.3971       1
                                                 3.2524       1
                                                 3.2524       1
                                                 3.2524       1
                                                 2.8951       1
                                                 2.8951       1
                                                 2.8951       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   3 12.212  24.424   0.137   41.82    2       68.9     1336.8
    2   1   0   1 12.707  25.415   0.143   38.47    6       23.0      411.8
    3   1   0  -2 14.572  29.144   0.163   28.77    6      254.1    37497.0
    4   1   0   4 20.528  41.055   0.228   13.62    6      220.8    13412.8
    5   1   1   0 21.155  42.311   0.234   12.73    6      232.6    13907.9
    6   1   0  -5 24.175  48.349   0.266    9.42    6       93.4     1658.3
    7   1   1   3 24.729  49.457   0.272    8.95   12       56.7     1162.1
    8   2   0  -1 25.002  50.004   0.274    8.73    6       19.0       63.6
    9   0   0   6 25.028  50.056   0.275    8.71    2      190.4     2123.9
   10   2   0   2 26.1    52.2     0.286    7.91    6      212.7     7231.8
   11   2   0  -4 30.212  60.424   0.327    5.68    6      191.5     4207.0
   12   1   0   7 32.395  64.789   0.348    4.87    6      112.7     1249.9
   13   2   0   5 33.083  66.166   0.354    4.66    6       82.2      636.1
   14   2   1   1 33.764  67.528   0.361    4.46   12       16.8       50.9
   15   1   1   6 33.785  67.57    0.361    4.46   12      168.2     5090.3
   16   2   1  -2 34.683  69.365   0.369    4.22   12      188.7     6067.2
   17   1   0  -8 36.965  73.931   0.39     3.73    6      142.9     1536.4
   18   2   1   4 38.26   76.521   0.402    3.5    12      171.9     4180.2
   19   3   0   0 38.689  77.378   0.406    3.44    6      181.9     2293.8
   20   0   0   9 39.39   78.779   0.412    3.33    2      126.9      361.1
   21   2   0  -7 40.238  80.476   0.419    3.23    6      101.8      674.5
   22   2   1  -5 40.872  81.744   0.425    3.15   12       74.4      704.1
   23   3   0  -3 41.293  82.586   0.428    3.11    6       45.3      128.8
   24   3   0   3 41.293  82.586   0.428    3.11    6       45.3      128.9
   25   2   0   8 44.533  89.066   0.455    2.85    6      130.4      980.0


  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   3  12.212  24.424  3.64147     1336.8      3.6      3.6     5.6
    2   1   0   1  12.707  25.415  3.50174      411.8      1.1      1.1     5.6
    3   1   0   2  14.572  29.144  3.06154    37497.0    100.0    100.0     5.6
    4   1   0   4  20.528  41.055  2.19666    13412.8     35.8     35.4     5.7
    5   1   1   0  21.155  42.311  2.13435    13907.9     37.1     36.6     5.7
    6   1   0   5  24.175  48.349  1.88093     1658.3      4.4      4.3     5.7
    7   1   1   3  24.729  49.457  1.84137     1162.1      3.1      3.0     5.7
    8   0   0   6  25.028  50.056  1.82073     2187.5      5.8      5.7     5.7
    9   2   0   2  26.1    52.2    1.75087     7231.8     19.3     18.8     5.8
   10   2   0   4  30.212  60.424  1.53077     4207.0     11.2     10.8     5.8
   11   1   0   7  32.395  64.789  1.43776     1249.9      3.3      3.2     5.9
   12   2   0   5  33.083  66.166  1.41115      636.1      1.7      1.6     5.9
   13   1   1   6  33.785  67.57   1.38519     5141.3     13.7     13.1     5.9
   14   2   1   2  34.683  69.365  1.35367     6067.2     16.2     15.4     5.9
   15   1   0   8  36.965  73.931  1.28095     1536.4      4.1      3.9     6.0
   16   2   1   4  38.26   76.521  1.24392     4180.2     11.1     10.5     6.0
   17   3   0   0  38.689  77.378  1.23227     2293.8      6.1      5.7     6.0
   18   2   0   7  40.238  80.476  1.19244      674.5      1.8      1.7     6.0
   19   2   1   5  40.872  81.744  1.17713      704.1      1.9      1.7     6.1
   20   2   0   8  44.533  89.066  1.09833      980.0      2.6      2.4     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)