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       ***
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JADEITE

17, t-diopside, at 21.5 GPa, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine

NaAlSi(2)O(6)


Monoclinic  C 2/c  Z = 4

C2/c

30 .1 .15

Ref.Str.:

         Posner E.S., Dera P., Downs R.T., Lazarz J.D., Irmen P. (2014)

         * Phys. Chem. Minerals, 41, 695-707

         L: $Na1 Al1 Si2 O6$

         R: Locality - Clear Creek, San Benito County, California, USA.

         Structure data and U(ij) for all spacimens from 1.9 GPa upto 21.5 GPa

         see in the original.    N.A.D.

                   Initial data from BDM-file 

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

             a =   9.034    alpha =   90.0 
             b =   8.184    beta  =  106.02
             c =   4.9875   gamma =   90.0 

    Unit cell volume (cub. angs.) =   354.43

    Molar volume ( cub.cm/mol.) =    53.37

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

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

   1 0.0     0.3099  0.25     0.0    Na    = 1.00
   2 0.0     0.0902  0.75     0.0    Al    = 1.00
   3 0.2916  0.0966  0.2327   0.0    Si    = 1.00
   4 0.1081  0.082   0.1314   0.0    O     = 1.00
   5 0.3596  0.2717  0.3189   0.0    O     = 1.00
   6 0.1396  0.476   0.0067   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.3099     0.25  
     2       2     0.0        0.0902     0.75  
     3       3     0.2916     0.0966     0.2327
     4       4     0.1081     0.082      0.1314
     5       5     0.3596     0.2717     0.3189
     6       6     0.1396     0.476      0.0067
     7       1     0.0        0.6901     0.75  
     8       2     0.0        0.9098     0.25  
     9       3     0.7084     0.9034     0.7673
    10       4     0.8919     0.918      0.8686
    11       5     0.6404     0.7283     0.6811
    12       6     0.8604     0.524      0.9933
    13       3     0.2916     0.9034     0.7327
    14       4     0.1081     0.918      0.6314
    15       5     0.3596     0.7283     0.8189
    16       6     0.1396     0.524      0.5067
    17       3     0.7084     0.0966     0.2673
    18       4     0.8919     0.082      0.3686
    19       5     0.6404     0.2717     0.1811
    20       6     0.8604     0.476      0.4933
    21       1     0.5        0.1901     0.75  
    22       2     0.5        0.4098     0.25  
    23       3     0.7916     0.4034     0.7327
    24       4     0.6081     0.418      0.6314
    25       5     0.8596     0.2283     0.8189
    26       6     0.6396     0.024      0.5067
    27       1     0.5        0.8099     0.25  
    28       2     0.5        0.5902     0.75  
    29       3     0.2084     0.5966     0.2673
    30       4     0.3919     0.582      0.3686
    31       5     0.1404     0.7717     0.1811
    32       6     0.3604     0.976      0.4933
    33       3     0.7916     0.5966     0.2327
    34       4     0.6081     0.582      0.1314
    35       5     0.8596     0.7717     0.3189
    36       6     0.6396     0.976      0.0067
    37       3     0.2084     0.4034     0.7673
    38       4     0.3919     0.418      0.8686
    39       5     0.1404     0.2283     0.6811
    40       6     0.3604     0.024      0.9933


X-ray density (g/cm cub.)   =      3.79

MU (1/cm) =     121.984    Mass attenuation coefficient (cm**2/g) =     32.212

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

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

    1    Na                  2.808        8
                                                 2.2586       4
                                                 2.3991       6
                                                 2.3256       6
                                                 2.3256       6
                                                 2.2586       4
                                                 2.3991       6
                                                 2.2743       5
                                                 2.2743       5
    2    Al                  2.316        6
                                                 1.8845       4
                                                 1.8996       4
                                                 1.8996       4
                                                 1.8845       4
                                                 1.8013       5
                                                 1.8013       5
    3    Si                  2.1          4
                                                 1.5985       4
                                                 1.5716       5
                                                 1.6137       6
                                                 1.6046       6
    4    O                   3.264       11
                                                 2.6971       5
                                                 2.4334       4
                                                 2.832        4
                                                 2.832        4
                                                 2.5475       4
                                                 2.6403       5
                                                 2.5604       5
                                                 2.6334       6
                                                 2.9315       5
                                                 2.6314       5
                                                 2.6003       6
    5    O                   3.264       12
                                                 2.6971       4
                                                 2.7317       6
                                                 3.1809       6
                                                 2.8053       5
                                                 2.6403       4
                                                 3.1745       6
                                                 2.5604       4
                                                 2.5709       6
                                                 2.9315       4
                                                 2.6314       4
                                                 3.0472       5
                                                 2.5987       6
    6    O                   3.264       11
                                                 2.7317       5
                                                 2.5353       6
                                                 3.1809       5
                                                 2.5245       6
                                                 2.5245       6
                                                 3.0584       6
                                                 3.1745       5
                                                 2.6334       4
                                                 2.5709       5
                                                 2.6003       4
                                                 2.5987       5

  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   1   1   0  7.431  14.863   0.084  116.61    4       11.2       46.2
    2   2   0   0 10.219  20.439   0.115   60.63    2        9.3        8.4
    3   1   1  -1 10.732  21.465   0.121   54.77    4       23.6       96.8
    4   0   2   0 10.85   21.7     0.122   53.54    2       51.7      227.6
    5   1   1   1 12.975  25.951   0.146   36.81    4       10.5       13.0
    6   0   2   1 14.329  28.659   0.161   29.82    4       38.1      137.8
    7   2   2   0 14.991  29.983   0.168   27.08    4       28.9       72.2
    8   2   2  -1 16.11   32.22    0.18    23.19    4      120.8     1077.6
    9   3   1   0 16.396  32.793   0.183   22.33    4       84.2      503.5
   10   3   1  -1 16.629  33.259   0.186   21.65    4       69.2      329.7
   11   1   3   0 17.216  34.431   0.192   20.08    4        6.3        2.5
   12   0   0   2 18.745  37.491   0.209   16.66    2      134.9      483.1
   13   2   0  -2 18.746  37.492   0.209   16.66    2       63.9      108.2
   14   1   1  -2 18.839  37.677   0.21    16.48    4        2.7        0.4
   15   1   3  -1 18.958  37.917   0.211   16.25    4       75.7      296.7
   16   2   2   1 19.229  38.458   0.214   15.75    4      107.2      576.7
   17   1   3   1 20.381  40.762   0.226   13.84    4       30.3       40.4
   18   4   0   0 20.784  41.567   0.23    13.25    2        8.8        1.6
   19   3   1   1 21.058  42.116   0.233   12.87    4       70.0      201.0
   20   1   1   2 21.619  43.237   0.239   12.13    4       67.8      177.6
   21   3   1  -2 21.62   43.24    0.239   12.13    4        1.0        0.0
   22   0   2   2 21.866  43.732   0.242   11.82    4       44.1       73.2
   23   2   2  -2 21.867  43.733   0.242   11.82    4        9.6        3.4
   24   0   4   0 22.116  44.232   0.244   11.53    2       28.3       14.7
   25   3   3   0 22.831  45.662   0.252   10.73    4       54.2      100.3
   26   3   3  -1 23.008  46.016   0.254   10.54    4       72.6      177.0
   27   4   2  -1 23.24   46.48    0.256   10.3     4       52.4       90.1
   28   4   2   0 23.683  47.366   0.261    9.87    4       12.7        5.1
   29   2   0   2 24.061  48.121   0.265    9.52    2       65.8       65.6
   30   4   0  -2 24.062  48.125   0.265    9.52    2       91.9      128.1
   31   0   4   1 24.163  48.326   0.266    9.43    4       90.9      248.0
   32   2   4   0 24.594  49.189   0.27     9.06    4       11.6        3.9
   33   1   3  -2 24.74   49.479   0.272    8.94    4       55.5       87.8
   34   2   4  -1 25.349  50.698   0.278    8.46    4       40.1       43.3
   35   5   1  -1 25.993  51.986   0.284    7.99    4       38.8       38.3
   36   3   3   1 26.563  53.126   0.29     7.6     4        5.7        0.8
   37   2   2   2 26.684  53.367   0.291    7.53    4       24.4       14.2
   38   4   2  -2 26.685  53.37    0.292    7.52    4       33.3       26.5
   39   5   1   0 26.964  53.927   0.294    7.35    4       56.3       74.1
   40   1   3   2 27.035  54.071   0.295    7.3     4       26.7       16.6
   41   3   3  -2 27.036  54.073   0.295    7.3     4        6.2        0.9
   42   2   4   1 27.609  55.218   0.301    6.96    4       27.9       17.2
   43   4   2   1 27.877  55.755   0.304    6.81    4        9.0        1.7
   44   1   1  -3 28.35   56.701   0.308    6.56    4        6.6        0.9
   45   1   5   0 28.613  57.226   0.311    6.42    4       62.4       79.6
   46   3   1   2 28.669  57.339   0.311    6.39    4       40.4       33.2
   47   5   1  -2 28.671  57.343   0.311    6.39    4       43.6       38.7
   48   3   1  -3 29.417  58.835   0.319    6.03    4       59.7       68.6
   49   0   4   2 29.669  59.338   0.321    5.92    4       76.6      110.5
   50   2   4  -2 29.669  59.339   0.321    5.92    4       11.9        2.7
   51   1   5  -1 29.82   59.64    0.323    5.85    4       39.5       29.1
   52   2   2  -3 30.137  60.274   0.326    5.71    4      111.5      226.1
   53   4   4  -1 30.788  61.575   0.332    5.45    4       21.4        7.9
   54   5   3  -1 30.849  61.698   0.333    5.43    4      104.5      188.6
   55   1   5   1 30.854  61.708   0.333    5.42    4        7.1        0.9
   56   4   4   0 31.154  62.309   0.336    5.31    4       76.1       97.8
   57   0   2   3 31.165  62.329   0.336    5.3     4        4.7        0.4
   58   5   1   1 31.355  62.71    0.338    5.23    4       24.3        9.8
   59   1   1   3 31.48   62.961   0.339    5.19    4       20.1        6.7
   60   5   3   0 31.722  63.444   0.341    5.1     4       45.8       34.1
   61   6   0   0 32.158  64.316   0.345    4.95    2       69.3       37.8
   62   4   0   2 32.717  65.433   0.351    4.77    2      108.1       88.8
   63   6   0  -2 32.719  65.438   0.351    4.77    2      105.4       84.4
   64   3   5   0 32.727  65.454   0.351    4.77    4       84.2      107.7
   65   3   5  -1 32.867  65.733   0.352    4.73    4       13.9        2.9
   66   1   3  -3 32.983  65.966   0.353    4.69    4      108.1      174.6
   67   6   2  -1 33.045  66.09    0.354    4.67    4       49.0       35.6
   68   4   2  -3 33.167  66.335   0.355    4.63    4       25.6        9.6
   69   3   3   2 33.275  66.551   0.356    4.6     4        9.7        1.4
   70   5   3  -2 33.277  66.555   0.356    4.6     4       18.4        5.0
   71   2   4   2 33.707  67.413   0.36     4.48    4       35.7       18.2
   72   4   4  -2 33.708  67.416   0.36     4.48    4       11.2        1.8
   73   3   3  -3 33.964  67.928   0.363    4.41    4        7.2        0.7
   74   1   5  -2 34.258  68.515   0.365    4.33    4        1.1        0.0
   75   6   2   0 34.372  68.744   0.366    4.3     4       14.3        2.8
   76   0   6   0 34.383  68.766   0.367    4.3     2       96.4       63.6
   77   5   1  -3 34.447  68.894   0.367    4.28    4       44.2       26.6
   78   4   4   1 34.752  69.505   0.37     4.2     4        8.7        1.0
   79   4   2   2 34.913  69.825   0.372    4.17    4       59.6       47.2
   80   6   2  -2 34.915  69.83    0.372    4.17    4       27.0        9.7
   81   5   3   1 35.766  71.533   0.379    3.97    4      143.7      261.1
   82   3   5   1 35.772  71.544   0.379    3.97    4       12.1        1.8
   83   1   3   3 35.884  71.768   0.38     3.94    4       22.2        6.2
   84   0   6   1 35.954  71.908   0.381    3.93    4       56.9       40.6
   85   2   2   3 36.06   72.12    0.382    3.91    4       83.0       85.6
   86   1   5   2 36.172  72.343   0.383    3.88    4       34.9       15.1
   87   3   5  -2 36.173  72.345   0.383    3.88    4      111.2      152.8
   88   2   6   0 36.294  72.589   0.384    3.86    4       28.6       10.0
   89   2   4  -3 36.773  73.546   0.389    3.76    4       72.5       63.0
   90   2   6  -1 36.898  73.796   0.39     3.74    4       42.7       21.7
   91   7   1  -1 37.18   74.36    0.392    3.69    4       24.1        6.8
   92   0   4   3 37.708  75.417   0.397    3.59    4       30.0       10.3
   93   2   0  -4 38.153  76.307   0.401    3.52    2       16.2        1.5
   94   3   1   3 38.225  76.451   0.402    3.51    4       25.9        7.5
   95   5   1   2 38.501  77.002   0.404    3.46    4       43.7       21.1
   96   7   1  -2 38.504  77.008   0.404    3.46    4      105.3      122.4
   97   5   3  -3 38.694  77.387   0.406    3.43    4       66.0       47.7
   98   6   2   1 38.749  77.497   0.406    3.43    4       61.6       41.4
   99   2   6   1 38.759  77.519   0.406    3.42    4        5.6        0.3
  100   7   1   0 38.907  77.814   0.408    3.4     4       42.8       19.9
  101   1   1  -4 39.135  78.271   0.41     3.37    4       54.6       32.0
  102   3   1  -4 39.136  78.273   0.41     3.37    4       84.1       76.0
  103   6   4  -1 39.445  78.89    0.412    3.33    4        5.7        0.3
  104   5   5  -1 39.505  79.01    0.413    3.32    4       15.3        2.5
  105   4   4  -3 39.559  79.118   0.413    3.31    4       17.8        3.4
  106   6   2  -3 39.785  79.57    0.415    3.28    4        1.6        0.0
  107   0   0   4 39.996  79.991   0.417    3.26    2       97.9       49.7
  108   4   0  -4 39.997  79.995   0.417    3.26    2       62.7       20.4
  109   2   2  -4 40.227  80.453   0.419    3.23    4        0.4        0.0
  110   5   5   0 40.292  80.584   0.42     3.22    4       29.7        9.0
  111   0   6   2 40.523  81.047   0.422    3.19    4       88.6       79.7
  112   2   6  -2 40.524  81.048   0.422    3.19    4       62.3       39.4
  113   6   4   0 40.689  81.377   0.423    3.17    4       11.3        1.3
  114   4   4   2 41.199  82.399   0.428    3.12    4       49.2       24.1
  115   6   4  -2 41.202  82.403   0.428    3.12    4       22.3        4.9
  116   7   3  -1 41.327  82.655   0.429    3.1     4       54.1       29.0
  117   1   5  -3 41.444  82.889   0.43     3.09    4        9.1        0.8
  118   4   6  -1 41.506  83.012   0.43     3.09    4       16.0        2.5
  119   1   7   0 41.666  83.332   0.432    3.07    4       35.6       12.4
  120   3   5   2 41.714  83.427   0.432    3.07    4      109.7      117.5
  121   5   5  -2 41.716  83.431   0.432    3.07    4        9.5        0.9
  122   4   6   0 41.832  83.664   0.433    3.05    4       16.0        2.5
  123   0   2   4 42.046  84.092   0.435    3.03    4       27.3        7.2
  124   4   2  -4 42.048  84.096   0.435    3.03    4       24.6        5.8
  125   2   4   3 42.291  84.582   0.437    3.01    4        1.5        0.0
  126   3   3   3 42.345  84.69    0.437    3.01    4       12.1        1.4
  127   3   5  -3 42.352  84.704   0.437    3.01    4        7.1        0.5
  128   5   3   2 42.614  85.229   0.439    2.98    4       30.6        8.9
  129   7   3  -2 42.617  85.234   0.44     2.98    4       16.1        2.5
  130   1   7  -1 42.7    85.399   0.44     2.98    4       43.0       17.5
  131   1   1   4 42.78   85.561   0.441    2.97    4        1.0        0.0
  132   5   1  -4 42.783  85.566   0.441    2.97    4        1.1        0.0
  133   7   1  -3 42.798  85.597   0.441    2.97    4       31.1        9.1
  134   7   3   0 43.012  86.024   0.443    2.95    4       26.6        6.6
  135   1   3  -4 43.236  86.471   0.445    2.94    4       16.0        2.4
  136   3   3  -4 43.237  86.473   0.445    2.94    4       20.0        3.8
  137   7   1   1 43.587  87.174   0.448    2.91    4       10.9        1.1
  138   1   7   1 43.603  87.206   0.448    2.91    4       60.7       34.1
  139   6   0   2 43.91   87.82    0.45     2.89    2        3.4        0.1
  140   8   0  -2 43.913  87.826   0.45     2.89    2        6.8        0.2
  141   5   5   1 44.046  88.092   0.451    2.88    4       32.4        9.7
  142   2   6   2 44.148  88.296   0.452    2.88    4        7.7        0.5
  143   4   6  -2 44.149  88.299   0.452    2.88    4        0.5        0.0
  144   1   5   3 44.158  88.316   0.452    2.87    4       40.8       15.2
  145   4   2   3 44.319  88.639   0.454    2.87    4       19.1        3.3
  146   6   4   1 44.889  89.778   0.458    2.83    4       10.7        1.0


  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   1   1   0   7.431  14.863  5.95561       46.2      4.3      4.3     5.6
    2   1   1  -1  10.732  21.465  4.13631       96.8      9.0      9.1     5.6
    3   0   2   0  10.85   21.7    4.092        227.6     21.1     21.3     5.6
    4   1   1   1  12.975  25.951  3.43062       13.0      1.2      1.2     5.6
    5   0   2   1  14.329  28.659  3.11232      137.8     12.8     12.8     5.6
    6   2   2   0  14.991  29.983  2.97781       72.2      6.7      6.7     5.6
    7   2   2  -1  16.11   32.22   2.77597     1077.6    100.0    100.0     5.6
    8   3   1   0  16.396  32.793  2.72876      503.5     46.7     46.7     5.6
    9   3   1  -1  16.629  33.259  2.69159      329.7     30.6     30.6     5.6
   10   0   0   2  18.745  37.491  2.39691      591.3     54.9     54.6     5.7
   11   1   3  -1  18.958  37.917  2.37095      296.7     27.5     27.4     5.7
   12   2   2   1  19.229  38.458  2.33885      576.7     53.5     53.2     5.7
   13   1   3   1  20.381  40.762  2.21181       40.4      3.7      3.7     5.7
   14   3   1   1  21.058  42.116  2.14377      201.0     18.7     18.5     5.7
   15   1   1   2  21.619  43.237  2.09073      177.6     16.5     16.3     5.7
   16   0   2   2  21.866  43.732  2.06821       76.7      7.1      7.0     5.7
   17   0   4   0  22.116  44.232  2.046         14.7      1.4      1.3     5.7
   18   3   3   0  22.831  45.662  1.9852       100.3      9.3      9.2     5.7
   19   3   3  -1  23.008  46.016  1.97075      177.0     16.4     16.2     5.7
   20   4   2  -1  23.24   46.48   1.95215       90.1      8.4      8.2     5.7
   21   4   0  -2  24.062  48.125  1.88918      193.7     18.0     17.7     5.7
   22   0   4   1  24.163  48.326  1.88178      248.0     23.0     22.6     5.7
   23   1   3  -2  24.74   49.479  1.8406        87.8      8.1      8.0     5.7
   24   2   4  -1  25.349  50.698  1.79915       43.3      4.0      3.9     5.8
   25   5   1  -1  25.993  51.986  1.75757       38.3      3.6      3.5     5.8
   26   4   2  -2  26.685  53.37   1.71521       40.7      3.8      3.7     5.8
   27   5   1   0  26.964  53.927  1.69881       74.1      6.9      6.7     5.8
   28   1   3   2  27.035  54.071  1.69464       17.5      1.6      1.6     5.8
   29   2   4   1  27.609  55.218  1.66212       17.2      1.6      1.6     5.8
   30   1   5   0  28.613  57.226  1.60847       79.6      7.4      7.2     5.8
   31   5   1  -2  28.671  57.343  1.60547       71.9      6.7      6.5     5.8
   32   3   1  -3  29.417  58.835  1.56827       68.6      6.4      6.2     5.8
   33   0   4   2  29.669  59.338  1.55616      113.2     10.5     10.2     5.8
   34   1   5  -1  29.82   59.64   1.54899       29.1      2.7      2.6     5.8
   35   2   2  -3  30.137  60.274  1.5342       226.1     21.0     20.3     5.8
   36   5   3  -1  30.849  61.698  1.50216      189.5     17.6     17.0     5.8
   37   4   4   0  31.154  62.309  1.4889        98.2      9.1      8.8     5.8
   38   5   3   0  31.722  63.444  1.46498       34.1      3.2      3.0     5.9
   39   6   0   0  32.158  64.316  1.44719       37.8      3.5      3.4     5.9
   40   3   5   0  32.727  65.454  1.42476      280.8     26.1     25.0     5.9
   41   1   3  -3  32.983  65.966  1.41493      174.6     16.2     15.6     5.9
   42   6   2  -1  33.045  66.09   1.41259       35.6      3.3      3.2     5.9
   43   2   4   2  33.707  67.413  1.38804       20.0      1.9      1.8     5.9
   44   0   6   0  34.383  68.766  1.364         66.4      6.2      5.9     5.9
   45   5   1  -3  34.447  68.894  1.36178       26.6      2.5      2.4     5.9
   46   4   2   2  34.913  69.825  1.34587       56.8      5.3      5.0     5.9
   47   5   3   1  35.766  71.533  1.31789      263.0     24.4     23.2     5.9
   48   0   6   1  35.954  71.908  1.31193       40.6      3.8      3.6     5.9
   49   2   2   3  36.06   72.12   1.3086        85.6      7.9      7.5     5.9
   50   3   5  -2  36.173  72.345  1.30507      167.9     15.6     14.8     5.9
   51   2   4  -3  36.773  73.546  1.2867        63.0      5.8      5.5     6.0
   52   2   6  -1  36.898  73.796  1.28296       21.7      2.0      1.9     6.0
   53   7   1  -2  38.504  77.008  1.23727      143.5     13.3     12.5     6.0
   54   5   3  -3  38.694  77.387  1.23214       47.7      4.4      4.2     6.0
   55   6   2   1  38.749  77.497  1.23067       41.8      3.9      3.6     6.0
   56   7   1   0  38.907  77.814  1.22644       19.9      1.8      1.7     6.0
   57   3   1  -4  39.136  78.273  1.2204       108.0     10.0      9.4     6.0
   58   0   0   4  39.996  79.991  1.19845       70.1      6.5      6.1     6.0
   59   0   6   2  40.523  81.047  1.18549      119.1     11.1     10.3     6.1
   60   4   4   2  41.199  82.399  1.16943       29.0      2.7      2.5     6.1
   61   7   3  -1  41.327  82.655  1.16646       29.0      2.7      2.5     6.1
   62   1   7   0  41.666  83.332  1.15869       12.4      1.2      1.1     6.1
   63   3   5   2  41.714  83.427  1.1576       118.4     11.0     10.2     6.1
   64   0   2   4  42.046  84.092  1.15014       13.0      1.2      1.1     6.1
   65   5   3   2  42.614  85.229  1.13768       11.4      1.1      1.0     6.1
   66   1   7  -1  42.7    85.399  1.13585       17.5      1.6      1.5     6.1
   67   1   7   1  43.603  87.206  1.1169        35.2      3.3      3.0     6.2
   68   1   5   3  44.158  88.316  1.10571       15.2      1.4      1.3     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)