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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HASTITE

1, t-markasite

CoSe(2)


Orthorhombic  P nnm  Z = 2

Pnnm

9 .2 .1995

Ref.Str.:

         Wyckoff R.W.G. (1964)

         * Crystal Structures, 1, 355-356

Ref.Composition & Lattice:

         Povarennyh A.S. (1966)

         * Kristallohim. klassif. miner. vidov (in russian), 205

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =   4.84     alpha =   90.0 
             b =   5.72     beta  =   90.0 
             c =   3.6      gamma =   90.0 

    Unit cell volume (cub. angs.) =    99.67

    Molar volume ( cub.cm/mol.) =    30.02

  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      0.0    Co    = 1.00
   2 0.21    0.37    0.0      0.0    Se    = 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     0.21       0.37       0.0   
     3       2     0.79       0.63       0.0   
     4       1     0.5        0.5        0.5   
     5       2     0.29       0.87       0.5   
     6       2     0.71       0.13       0.5   


X-ray density (g/cm cub.)   =      7.22

MU (1/cm) =     856.426    Mass attenuation coefficient (cm**2/g) =    118.558

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

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

    1    Co                  3.252        6
                                                 2.3478       2
                                                 2.3478       2
                                                 2.4006       2
                                                 2.4006       2
                                                 2.4006       2
                                                 2.4006       2
    2    Se                  4.632       14
                                                 3.6          2
                                                 3.6          2
                                                 3.1768       2
                                                 4.3936       2
                                                 2.5187       2
                                                 4.3936       2
                                                 3.4014       2
                                                 3.4014       2
                                                 3.4014       2
                                                 3.4014       2
                                                 3.3138       2
                                                 3.3138       2
                                                 3.3138       2
                                                 3.3138       2

  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   1   1   0 14.01   28.019   0.135   31.29    4       26.5      887.7
    2   0   1   1 17.072  34.144   0.164   20.45    4       33.4      916.7
    3   1   0   1 18.038  36.077   0.173   18.13    4       72.1     3791.7
    4   0   2   0 18.225  36.45    0.175   17.73    2       36.9      486.6
    5   1   1   1 20.298  40.596   0.194   13.97    8       76.8     6642.6
    6   1   2   0 21.301  42.602   0.203   12.54    4      103.7     5431.8
    7   2   0   0 21.692  43.383   0.207   12.04    2       51.8      650.1
    8   2   1   0 23.661  47.323   0.224    9.89    4       36.5      530.0
    9   1   2   1 26.111  52.222   0.246    7.91    8       37.4      892.9
   10   2   1   1 28.165  56.33    0.264    6.66    8       96.6     5004.5
   11   2   2   0 28.958  57.917   0.271    6.25    4       42.7      459.0
   12   0   0   2 29.797  59.593   0.278    5.86    2      133.0     2088.1
   13   1   3   0 30.279  60.558   0.282    5.66    4       54.9      687.2
   14   0   3   1 32.063  64.127   0.297    4.98    4      107.8     2331.5
   15   2   2   1 32.97   65.94    0.304    4.69    8       44.5      750.2
   16   1   1   2 33.556  67.112   0.309    4.52    8       19.2      134.0
   17   1   3   1 34.201  68.403   0.314    4.35    8       56.4     1114.1
   18   3   1   0 35.173  70.346   0.322    4.1     4       76.4      964.4
   19   0   2   2 35.955  71.91    0.328    3.93    4       28.0      124.1
   20   2   3   0 36.672  73.344   0.334    3.78    4       27.3      113.7
   21   3   0   1 37.412  74.824   0.34     3.64    4       27.5      111.0
   22   1   2   2 37.992  75.983   0.344    3.55    8       84.8     2054.0
   23   2   0   2 38.266  76.531   0.346    3.5     4       44.2      274.8
   24   0   4   0 38.719  77.437   0.35     3.43    2       54.1      202.1
   25   3   1   1 38.855  77.709   0.351    3.41    8       46.2      586.5
   26   3   2   0 39.535  79.069   0.356    3.32    4       62.8      526.8
   27   2   1   2 39.698  79.397   0.357    3.29    8       30.3      243.1
   28   2   3   1 40.305  80.61    0.362    3.22    8       26.3      178.7
   29   1   4   0 40.71   81.419   0.365    3.17    4       10.4       13.7
   30   3   2   1 43.103  86.207   0.382    2.95    8       34.0      273.9
   31   2   2   2 43.932  87.863   0.388    2.89    8       34.6      278.6
   32   1   4   1 44.263  88.525   0.39     2.87    8        9.6       21.3


  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   1   1   0  14.01   28.019  3.69479      887.7     13.4     13.5     5.6
    2   0   1   1  17.072  34.144  3.04679      916.7     13.8     13.9     5.7
    3   1   0   1  18.038  36.077  2.88857     3791.7     57.1     57.3     5.7
    4   0   2   0  18.225  36.45   2.86         486.6      7.3      7.4     5.7
    5   1   1   1  20.298  40.596  2.57844     6642.6    100.0    100.0     5.7
    6   1   2   0  21.301  42.602  2.46225     5431.8     81.8     81.6     5.7
    7   2   0   0  21.692  43.383  2.42         650.1      9.8      9.8     5.7
    8   2   1   0  23.661  47.323  2.22874      530.0      8.0      7.9     5.7
    9   1   2   1  26.111  52.222  2.03235      892.9     13.4     13.3     5.8
   10   2   1   1  28.165  56.33   1.89498     5004.5     75.3     74.0     5.8
   11   2   2   0  28.958  57.917  1.84739      459.0      6.9      6.8     5.8
   12   0   0   2  29.797  59.593  1.8         2088.1     31.4     30.7     5.8
   13   1   3   0  30.279  60.558  1.77398      687.2     10.3     10.1     5.8
   14   0   3   1  32.063  64.127  1.68494     2331.5     35.1     34.1     5.9
   15   2   2   1  32.97   65.94   1.64361      750.2     11.3     10.9     5.9
   16   1   1   2  33.556  67.112  1.61819      134.0      2.0      1.9     5.9
   17   1   3   1  34.201  68.403  1.59127     1114.1     16.8     16.2     5.9
   18   3   1   0  35.173  70.346  1.55275      964.4     14.5     13.9     5.9
   19   0   2   2  35.955  71.91   1.5234       124.1      1.9      1.8     5.9
   20   2   3   0  36.672  73.344  1.49767      113.7      1.7      1.6     6.0
   21   3   0   1  37.412  74.824  1.47225      111.0      1.7      1.6     6.0
   22   1   2   2  37.992  75.983  1.45312     2054.0     30.9     29.4     6.0
   23   2   0   2  38.266  76.531  1.44429      274.8      4.1      3.9     6.0
   24   0   4   0  38.719  77.437  1.43         202.1      3.0      2.9     6.0
   25   3   1   1  38.855  77.709  1.42578      586.5      8.8      8.4     6.0
   26   3   2   0  39.535  79.069  1.40518      526.8      7.9      7.5     6.0
   27   2   1   2  39.698  79.397  1.40034      243.1      3.7      3.4     6.0
   28   2   3   1  40.305  80.61   1.38278      178.7      2.7      2.5     6.1
   29   3   2   1  43.103  86.207  1.309        273.9      4.1      3.8     6.1
   30   2   2   2  43.932  87.863  1.28922      278.6      4.2      3.9     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)