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

                            ***

          ***      W W W - X R A Y P O L       ***
                  ***********************
PERRYITE

1

(Ni,Fe)(8)(Si,P)(3)


Hexagonal  R 3c  Z = 12

R =0.027          NR =333

23 .2 .1993

Ref.Str.:

         Okada A., Kobayashi K., Ito T., Sakurai T. (1991)

         * Acta Cryst., C 47, 1358-1361

         R: IONIC-ATOMIC. D.T.N.

                   Initial data from BDM-file 

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

             a =   6.64     alpha =   90.0 
             b =   6.64     beta  =   90.0 
             c =  37.982    gamma =  120.0 

    Unit cell volume (cub. angs.) =  1450.26

    Molar volume ( cub.cm/mol.) =    72.8 

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

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

   1 0.3321  0.4118  0.0504   0.56   Ni    = 0.97, Fe    = 0.03
   2 0.6689  0.5771  0.9458   0.45   Ni    = 0.97, Fe    = 0.03
   3 0.3361  0.0362  0.0167   0.46   Ni    = 0.97, Fe    = 0.03
   4 0.6614  0.9691  0.9817   0.27   Ni    = 0.97, Fe    = 0.03
   5 0.0     0.0     0.2167   0.23   Ni    = 0.97, Fe    = 0.03
   6 0.0     0.0     0.7794   0.63   Ni    = 0.97, Fe    = 0.03
   7 0.0     0.0     0.0577   0.43   Ni    = 0.97, Fe    = 0.03
   8 0.0     0.0     0.9384   0.45   Ni    = 0.97, Fe    = 0.03
   9 0.349   0.0185  0.0815   0.48   Si    = 0.79, P     = 0.21
  10 0.0     0.0     0.1557   0.13   Si    = 0.79, P     = 0.21
  11 0.0     0.0     0.8395   0.81   Si    = 0.79, P     = 0.21
  12 0.0     0.0     0.0      0.2    Si    = 0.79, P     = 0.21


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.3321     0.4118     0.0504
     2       2     0.6689     0.5771     0.9458
     3       3     0.3361     0.0362     0.0167
     4       4     0.6614     0.9691     0.9817
     5       5     0.0        0.0        0.2167
     6       6     0.0        0.0        0.7794
     7       7     0.0        0.0        0.0577
     8       8     0.0        0.0        0.9384
     9       9     0.349      0.0185     0.0815
    10      10     0.0        0.0        0.1557
    11      11     0.0        0.0        0.8395
    12      12     0.0        0.0        0.0   
    13       1     0.5882     0.9203     0.0504
    14       1     0.0797     0.6679     0.0504
    15       2     0.4229     0.0918     0.9458
    16       2     0.9082     0.3311     0.9458
    17       3     0.9638     0.2999     0.0167
    18       3     0.7001     0.6639     0.0167
    19       4     0.0309     0.6923     0.9817
    20       4     0.3077     0.3386     0.9817
    21       9     0.9815     0.3305     0.0815
    22       9     0.6695     0.651      0.0815
    23       1     0.2549     0.2536     0.3837
    24       1     0.413      0.3346     0.7171
    25       2     0.0896     0.4251     0.2791
    26       2     0.2415     0.9978     0.6125
    27       3     0.6305     0.6332     0.35  
    28       3     0.0334     0.3306     0.6834
    29       4     0.6976     0.0256     0.315 
    30       4     0.641      0.0053     0.6484
    31       5     0.6667     0.3333     0.55  
    32       5     0.3333     0.6667     0.8834
    33       6     0.6667     0.3333     0.1127
    34       6     0.3333     0.6667     0.4461
    35       7     0.6667     0.3333     0.391 
    36       7     0.3333     0.6667     0.7244
    37       8     0.6667     0.3333     0.2717
    38       8     0.3333     0.6667     0.6051
    39       9     0.6482     0.6638     0.4148
    40       9     0.0028     0.3177     0.7482
    41      10     0.6667     0.3333     0.489 
    42      10     0.3333     0.6667     0.8224
    43      11     0.6667     0.3333     0.1728
    44      11     0.3333     0.6667     0.5062
    45      12     0.6667     0.3333     0.3333
    46      12     0.3333     0.6667     0.6667
    47       1     0.7464     0.0012     0.3837
    48       1     0.6654     0.0785     0.7171
    49       1     0.9988     0.7451     0.3837
    50       1     0.9215     0.587      0.7171
    51       2     0.5749     0.6644     0.2791
    52       2     0.0022     0.2438     0.6125
    53       2     0.3356     0.9104     0.2791
    54       2     0.7562     0.7585     0.6125
    55       3     0.3668     0.9972     0.35  
    56       3     0.6694     0.7029     0.6834
    57       3     0.0028     0.3695     0.35  
    58       3     0.2971     0.9665     0.6834
    59       4     0.9744     0.6719     0.315 
    60       4     0.9947     0.6358     0.6484
    61       4     0.3281     0.3024     0.315 
    62       4     0.3642     0.3589     0.6484
    63       9     0.3362     0.9843     0.4148
    64       9     0.6823     0.6852     0.7482
    65       9     0.0157     0.3518     0.4148
    66       9     0.3148     0.9972     0.7482
    67       1     0.3321     0.9203     0.5504
    68       2     0.6689     0.0918     0.4458
    69       3     0.3361     0.2999     0.5167
    70       4     0.6614     0.6923     0.4817
    71       5     0.0        0.0        0.7167
    72       6     0.0        0.0        0.2794
    73       7     0.0        0.0        0.5577
    74       8     0.0        0.0        0.4384
    75       9     0.349      0.3305     0.5815
    76      10     0.0        0.0        0.6557
    77      11     0.0        0.0        0.3395
    78      12     0.0        0.0        0.5   
    79       1     0.5882     0.6679     0.5504
    80       1     0.0797     0.4118     0.5504
    81       2     0.4229     0.3311     0.4458
    82       2     0.9082     0.5771     0.4458
    83       3     0.9638     0.6639     0.5167
    84       3     0.7001     0.0362     0.5167
    85       4     0.0309     0.3386     0.4817
    86       4     0.3077     0.9691     0.4817
    87       9     0.9815     0.651      0.5815
    88       9     0.6695     0.0185     0.5815
    89       1     0.2549     0.0012     0.8837
    90       1     0.413      0.0785     0.2171
    91       2     0.0896     0.6644     0.7791
    92       2     0.2415     0.2438     0.1125
    93       3     0.6305     0.9972     0.85  
    94       3     0.0334     0.7029     0.1834
    95       4     0.6976     0.6719     0.815 
    96       4     0.641      0.6358     0.1484
    97       5     0.6667     0.3333     0.05  
    98       5     0.3333     0.6667     0.3834
    99       6     0.6667     0.3333     0.6127
   100       6     0.3333     0.6667     0.9461
   101       7     0.6667     0.3333     0.891 
   102       7     0.3333     0.6667     0.2244
   103       8     0.6667     0.3333     0.7717
   104       8     0.3333     0.6667     0.1051
   105       9     0.6482     0.9843     0.9148
   106       9     0.0028     0.6852     0.2482
   107      10     0.6667     0.3333     0.989 
   108      10     0.3333     0.6667     0.3224
   109      11     0.6667     0.3333     0.6728
   110      11     0.3333     0.6667     0.0062
   111      12     0.6667     0.3333     0.8333
   112      12     0.3333     0.6667     0.1667
   113       1     0.7464     0.7451     0.8837
   114       1     0.6654     0.587      0.2171
   115       1     0.9988     0.2536     0.8837
   116       1     0.9215     0.3346     0.2171
   117       2     0.5749     0.9104     0.7791
   118       2     0.0022     0.7585     0.1125
   119       2     0.3356     0.4251     0.7791
   120       2     0.7562     0.9978     0.1125
   121       3     0.3668     0.3695     0.85  
   122       3     0.6694     0.9666     0.1834
   123       3     0.0028     0.6332     0.85  
   124       3     0.2971     0.3306     0.1834
   125       4     0.9744     0.3024     0.815 
   126       4     0.9947     0.359      0.1484
   127       4     0.3281     0.0256     0.815 
   128       4     0.3642     0.0053     0.1484
   129       9     0.3362     0.3518     0.9148
   130       9     0.6823     0.9972     0.2482
   131       9     0.0157     0.6638     0.9148
   132       9     0.3148     0.3177     0.2482


X-ray density (g/cm cub.)   =      7.62

MU (1/cm) =     566.676    Mass attenuation coefficient (cm**2/g) =     74.337

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

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

    1   Ni   ,Fe             3.192        5
                                                 2.9191       9
                                                 3.1582      12
                                                 2.4186       9
                                                 2.3193       9
                                                 2.382       11
    2   Ni   ,Fe             3.192        4
                                                 3.0144       9
                                                 2.3005      10
                                                 2.2798       9
                                                 2.3856       9
    3   Ni   ,Fe             3.192        4
                                                 2.4676       9
                                                 2.2145      12
                                                 2.3418      10
                                                 2.4771      11
    4   Ni   ,Fe             3.192        4
                                                 2.2625      12
                                                 2.5451       9
                                                 2.4173      10
                                                 2.2949      11
    5   Ni   ,Fe             3.192        4
                                                 2.3169      10
                                                 2.4161       9
                                                 2.4162       9
                                                 2.4161       9
    6   Ni   ,Fe             3.192        4
                                                 2.2827      11
                                                 2.412        9
                                                 2.4121       9
                                                 2.412        9
    7   Ni   ,Fe             3.192        4
                                                 2.4326       9
                                                 2.1916      12
                                                 2.4326       9
                                                 2.4326       9
    8   Ni   ,Fe             3.192        4
                                                 2.3397      12
                                                 2.455        9
                                                 2.455        9
                                                 2.455        9
    9   Si   ,P              4.464       12
                                                 3.6115      10
                                                 3.8318      12
                                                 3.6372       9
                                                 3.9117       9
                                                 3.9594       9
                                                 3.6372       9
                                                 3.9594       9
                                                 3.9117       9
                                                 4.055       11
                                                 4.0921      10
                                                 3.6625      11
                                                 3.9608      12
   10   Si   ,P              4.464       12
                                                 3.6115       9
                                                 3.6115       9
                                                 3.6115       9
                                                 3.8884      11
                                                 3.8884      11
                                                 3.8884      11
                                                 4.0918       9
                                                 3.8562      12
                                                 3.8561      12
                                                 3.8562      12
                                                 4.0918       9
                                                 4.0918       9
   11   Si   ,P              4.464       12
                                                 4.0553       9
                                                 3.8885      10
                                                 3.8885      10
                                                 3.8885      10
                                                 4.0554       9
                                                 4.0553       9
                                                 3.6622       9
                                                 3.8407      12
                                                 3.8408      12
                                                 3.8408      12
                                                 3.6622       9
                                                 3.6623       9
   12   Si   ,P              4.464       12
                                                 3.8318       9
                                                 3.8318       9
                                                 3.8318       9
                                                 3.9611       9
                                                 3.8561      10
                                                 3.8562      10
                                                 3.8562      10
                                                 3.8408      11
                                                 3.8407      11
                                                 3.8408      11
                                                 3.9611       9
                                                 3.9611       9

  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   0   0   6  8.123  16.246   0.079   97.23    2       62.8       36.5
    2   1   0  -2  9.353  18.707   0.091   72.79    6       35.5       26.2
    3   1   0   4 10.477  20.955   0.102   57.57    6       10.7        1.9
    4   1   0  -8 14.141  28.282   0.137   30.68    6       12.8        1.4
    5   1   1   0 15.629  31.259   0.151   24.76    6       21.7        3.3
    6   1   1   3 16.172  32.344   0.156   23.0    12       75.2       74.2
    7   1   0  10 16.393  32.787   0.158   22.34    6       91.5       53.4
    8   0   0  12 16.415  32.83    0.158   22.27    2      278.6      164.4
    9   1   1   6 17.711  35.422   0.17    18.87   12      216.2      503.2
   10   2   0   2 18.339  36.678   0.176   17.49    6      113.4       64.1
   11   2   0  -4 18.968  37.936   0.182   16.23    6      272.0      342.6
   12   1   1   9 20.047  40.094   0.192   14.36   12      304.4      759.0
   13   2   0   8 21.327  42.654   0.203   12.51    6      362.9      469.9
   14   1   0 -14 21.38   42.759   0.204   12.44    6      153.9       84.0
   15   2   0 -10 22.966  45.931   0.218   10.59    6      465.2      653.6
   16   1   1  12 22.982  45.964   0.218   10.57   12       92.2       51.2
   17   1   0  16 24.056  48.113   0.228    9.53    6      137.6       51.5
   18   2   1   1 24.344  48.688   0.23     9.27   12      530.2     1487.8
   19   2   1  -2 24.471  48.941   0.232    9.17   12       50.4       13.3
   20   2   1   4 24.972  49.945   0.236    8.75   12      399.7      797.8
   21   0   0  18 25.081  50.161   0.237    8.67    2      785.7      508.7
   22   2   1  -5 25.344  50.688   0.239    8.46   12      375.4      680.4
   23   2   1   7 26.316  52.633   0.248    7.77   12      402.6      718.2
   24   1   1  15 26.376  52.752   0.248    7.73   12     1185.7     6198.1
   25   2   1  -8 26.911  53.823   0.253    7.38   12      393.8      653.1
   26   2   0  14 26.955  53.911   0.253    7.35    6      784.7     1292.0
   27   3   0   0 27.817  55.633   0.261    6.85    6     1604.7     5030.0
   28   2   1  10 28.304  56.609   0.265    6.58   12      289.2      314.1
   29   2   1 -11 29.096  58.193   0.272    6.18   12      305.2      328.6
   30   3   0  -6 29.181  58.361   0.273    6.14    6      172.6       52.2
   31   3   0   6 29.181  58.361   0.273    6.14    6      182.0       58.0
   32   2   0 -16 29.25   58.5     0.273    6.11    6      327.0      186.4
   33   1   0 -20 29.737  59.473   0.277    5.89    6       91.8       14.2
   34   1   1  18 30.15   60.3     0.281    5.71   12      509.6      846.0
   35   2   1  13 30.859  61.717   0.287    5.42   12       28.8        2.6
   36   2   1 -14 31.824  63.649   0.295    5.07   12      576.7      961.3
   37   2   2   0 32.604  65.208   0.301    4.81    6       27.8        1.1
   38   1   0  22 32.747  65.495   0.302    4.76    6      253.8       87.5
   39   2   2   3 32.918  65.837   0.304    4.71   12      291.1      227.7
   40   3   0 -12 33.062  66.123   0.305    4.67    6       83.6        9.3
   41   3   0  12 33.062  66.123   0.305    4.67    6       72.2        6.9
   42   2   2   6 33.852  67.704   0.311    4.44   12      129.5       42.5
   43   2   1  16 33.916  67.832   0.312    4.42   12      172.1       74.7
   44   3   1  -1 34.148  68.295   0.314    4.36   12      211.6      111.3
   45   3   1   2 34.25   68.5     0.315    4.33   12       11.5        0.3
   46   1   1  21 34.275  68.55    0.315    4.33   12       65.2       10.5
   47   2   0  20 34.365  68.729   0.316    4.3     6      201.8       50.0
   48   0   0  24 34.415  68.831   0.316    4.29    2      545.0      121.2
   49   3   1  -4 34.659  69.318   0.318    4.23   12      100.5       24.4
   50   3   1   5 34.964  69.928   0.32     4.15   12      187.4       83.3
   51   2   1 -17 35.04   70.079   0.321    4.14   12      140.5       46.6
   52   2   2   9 35.381  70.763   0.324    4.06   12      273.5      173.1
   53   3   1  -7 35.772  71.544   0.327    3.97   12       66.3        9.9
   54   3   1   8 36.273  72.546   0.331    3.86   12       53.1        6.2
   55   2   0 -22 37.18   74.359   0.338    3.69    6      125.5       16.6
   56   2   1  19 37.439  74.879   0.34     3.64   12      205.4       87.6
   57   3   1 -10 37.465  74.929   0.34     3.64   12      137.9       39.5
   58   2   2  12 37.477  74.954   0.34     3.63   12       55.2        6.3
   59   3   1  11 38.153  76.307   0.345    3.52   12      181.8       66.4
   60   4   0  -2 38.607  77.213   0.349    3.45    6       33.7        1.1
   61   2   1 -20 38.716  77.432   0.35     3.43   12       74.4       10.8
   62   1   1  24 38.764  77.529   0.35     3.42   12       90.6       16.0
   63   4   0   4 38.997  77.994   0.352    3.39    6      251.1       61.0
   64   3   0 -18 39.082  78.163   0.352    3.38    6      294.2       83.4
   65   3   0  18 39.082  78.163   0.352    3.38    6      284.4       77.9
   66   1   0 -26 39.178  78.357   0.353    3.36    6        4.8        0.0
   67   3   1 -13 39.714  79.427   0.357    3.29   12       66.5        8.3
   68   2   2  15 40.113  80.226   0.36     3.24   12      517.8      495.8
   69   4   0  -8 40.548  81.096   0.363    3.19    6      264.3       63.6
   70   3   1  14 40.584  81.168   0.364    3.18   12       36.2        2.4
   71   2   1  22 41.426  82.852   0.37     3.09   12      138.9       34.1
   72   4   0  10 41.703  83.405   0.372    3.07    6      368.3      118.7
   73   3   1 -16 42.505  85.01    0.378    2.99   12      183.4       57.4
   74   1   0  28 42.648  85.295   0.379    2.98    6       65.0        3.6
   75   3   2   1 42.721  85.441   0.379    2.98   12      334.9      190.4
   76   3   2  -2 42.816  85.632   0.38     2.97   12       77.4       10.1
   77   2   1 -23 42.863  85.726   0.38     2.96   12      202.5       69.4
   78   3   2   4 43.198  86.397   0.383    2.94   12      111.3       20.8
   79   2   2  18 43.281  86.563   0.383    2.93   12      395.4      261.6
   80   2   0  26 43.376  86.753   0.384    2.93    6      210.6       37.0
   81   3   2  -5 43.485  86.97    0.385    2.92   12      218.4       79.4
   82   3   1  17 43.556  87.112   0.385    2.91   12       24.7        1.0
   83   1   1  27 43.675  87.349   0.386    2.91   12        3.0        0.0
   84   3   2   7 44.248  88.496   0.39     2.87   12      302.0      149.3
   85   3   2  -8 44.725  89.45    0.393    2.84   12      220.2       78.6
   86   4   0 -14 44.76   89.521   0.394    2.84    6      296.4       71.2
   87   0   0  30 44.95   89.9     0.395    2.83    2     1199.1      387.1


  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   3  16.172  32.344  3.21142       74.2      1.2      1.2     5.6
    2   0   0  12  16.415  32.83   3.16517      217.8      3.5      3.6     5.6
    3   1   1   6  17.711  35.422  2.94018      503.2      8.1      8.3     5.7
    4   2   0   2  18.339  36.678  2.84281       64.1      1.0      1.1     5.7
    5   2   0   4  18.968  37.936  2.75182      342.6      5.5      5.6     5.7
    6   1   1   9  20.047  40.094  2.60934      759.0     12.2     12.4     5.7
    7   2   0   8  21.327  42.654  2.45938      469.9      7.6      7.7     5.7
    8   1   0  14  21.38   42.759  2.45363       84.0      1.4      1.4     5.7
    9   2   0  10  22.966  45.931  2.29245      704.8     11.4     11.5     5.7
   10   2   1   1  24.344  48.688  2.1699      1487.8     24.0     24.1     5.7
   11   2   1   4  24.972  49.945  2.11866      797.8     12.9     12.9     5.7
   12   0   0  18  25.081  50.161  2.11011      508.7      8.2      8.2     5.7
   13   2   1   5  25.344  50.688  2.0896       680.4     11.0     11.0     5.8
   14   2   1   7  26.316  52.633  2.01761      718.2     11.6     11.6     5.8
   15   1   1  15  26.376  52.752  2.01338     6198.1    100.0    100.0     5.8
   16   2   1   8  26.911  53.823  1.97622      653.1     10.5     10.5     5.8
   17   2   0  14  26.955  53.911  1.97323     1292.0     20.8     20.8     5.8
   18   3   0   0  27.817  55.633  1.9168      5030.0     81.2     80.8     5.8
   19   2   1  10  28.304  56.609  1.88643      314.1      5.1      5.0     5.8
   20   2   1  11  29.096  58.193  1.83939      328.6      5.3      5.3     5.8
   21   3   0   6  29.181  58.361  1.83455      110.2      1.8      1.8     5.8
   22   2   0  16  29.25   58.5    1.83057      186.4      3.0      3.0     5.8
   23   1   1  18  30.15   60.3    1.78085      846.0     13.6     13.5     5.8
   24   2   1  14  31.824  63.649  1.69625      961.3     15.5     15.3     5.9
   25   1   0  22  32.747  65.495  1.65354       87.5      1.4      1.4     5.9
   26   2   2   3  32.918  65.837  1.64591      227.7      3.7      3.6     5.9
   27   2   1  16  33.916  67.832  1.60304       74.7      1.2      1.2     5.9
   28   3   1   1  34.148  68.295  1.59347      111.3      1.8      1.8     5.9
   29   0   0  24  34.415  68.831  1.58258      121.2      2.0      1.9     5.9
   30   3   1   5  34.964  69.928  1.56085       83.3      1.3      1.3     5.9
   31   2   2   9  35.381  70.763  1.54479      173.1      2.8      2.7     5.9
   32   2   1  19  37.439  74.879  1.47134      127.0      2.0      2.0     6.0
   33   3   1  11  38.153  76.307  1.44789       66.4      1.1      1.0     6.0
   34   3   0  18  39.082  78.163  1.41881      161.3      2.6      2.5     6.0
   35   2   2  15  40.113  80.226  1.38827      495.8      8.0      7.6     6.0
   36   4   0   8  40.548  81.096  1.37591       63.6      1.0      1.0     6.1
   37   4   0  10  41.703  83.405  1.34452      118.7      1.9      1.8     6.1
   38   3   2   1  42.721  85.441  1.31844      190.4      3.1      2.9     6.1
   39   2   1  23  42.863  85.726  1.3149        69.4      1.1      1.1     6.1
   40   2   2  18  43.281  86.563  1.30467      261.6      4.2      4.0     6.1
   41   3   2   5  43.485  86.97   1.29978       79.4      1.3      1.2     6.1
   42   3   2   7  44.248  88.496  1.28189      149.3      2.4      2.3     6.2
   43   3   2   8  44.725  89.45   1.27108       78.6      1.3      1.2     6.2
   44   4   0  14  44.76   89.521  1.27028       71.2      1.1      1.1     6.2
   45   0   0  30  44.95   89.9    1.26607      387.1      6.2      5.8     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)