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

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RUMSEYITE

1

[Pb(2)OF]Cl


Tetragonal  I 4/mmm  Z = 2

I4/mmm

23 .8 .13

Ref.Str.:

         Turner R.W., Siidra O.I., Krivovichev S.V., Stanley C.J., Spratt J.

         (2012) * Mineral. Mag., 76, 1247-1255

         R: from Merehead quarry, Somerset, England.

         N.A.D.

                   Initial data from BDM-file 

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

             a =   4.065    alpha =   90.0 
             b =   4.065    beta  =   90.0 
             c =  12.631    gamma =   90.0 

    Unit cell volume (cub. angs.) =   208.72

    Molar volume ( cub.cm/mol.) =    62.86

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

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

   1 0.0     0.0     0.1469   0.0    Pb    = 1.00
   2 0.5     0.0     0.25     0.0    O     = 0.5 , F     = 0.5 
   3 0.5     0.5     0.0      0.0    Cl    = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.1469
     2       2     0.5        0.0        0.25  
     3       3     0.5        0.5        0.0   
     4       2     0.0        0.5        0.25  
     5       1     0.5        0.5        0.6469
     6       2     0.0        0.5        0.75  
     7       3     0.0        0.0        0.5   
     8       2     0.5        0.0        0.75  
     9       1     0.0        0.0        0.8531
    10       1     0.5        0.5        0.3531


X-ray density (g/cm cub.)   =      7.71

MU (1/cm) =    1596.94     Mass attenuation coefficient (cm**2/g) =    207.063

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

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

    1    Pb                  3.684        8
                                                 2.4139       2
                                                 2.4139       2
                                                 3.4213       3
                                                 3.4213       3
                                                 3.4213       3
                                                 3.4213       3
                                                 2.4139       2
                                                 2.4139       2
    2   O    ,F              3.804        8
                                                 3.7553       3
                                                 3.7553       3
                                                 2.8744       2
                                                 2.8744       2
                                                 2.8744       2
                                                 2.8744       2
                                                 3.7553       3
                                                 3.7553       3
    3    Cl                  4.344       12
                                                 3.7553       2
                                                 3.7553       2
                                                 4.065        3
                                                 4.065        3
                                                 4.065        3
                                                 4.065        3
                                                 3.7553       2
                                                 3.7553       2
                                                 3.7553       2
                                                 3.7553       2
                                                 3.7553       2
                                                 3.7553       2

  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   2  7.006  14.011   0.079  131.49    2       80.8     3939.6
    2   1   0   1 11.482  22.964   0.129   47.58    8      141.1    17393.7
    3   0   0   4 14.119  28.238   0.158   30.78    2      177.3     4442.8
    4   1   0   3 15.272  30.543   0.171   26.02    8      276.6    36574.2
    5   1   1   0 15.544  31.088   0.174   25.05    4      267.2    16421.7
    6   1   1   2 17.123  34.247   0.191   20.32    8       20.4      154.6
    7   1   0   5 21.039  42.078   0.233   12.89    8       47.0      523.7
    8   1   1   4 21.246  42.492   0.235   12.61    8      210.8    10295.6
    9   0   0   6 21.463  42.926   0.238   12.33    2      181.8     1869.9
   10   2   0   0 22.271  44.541   0.246   11.35    4      288.3     8660.7
   11   2   0   2 23.461  46.922   0.258   10.09    8       64.7      776.2
   12   2   1   1 25.346  50.692   0.278    8.46   16      120.8     4532.2
   13   2   0   4 26.789  53.577   0.293    7.46    8      157.0     3378.1
   14   1   1   6 26.971  53.942   0.294    7.34    8      207.8     5822.4
   15   2   1   3 27.485  54.971   0.3      7.04   16      232.4    13957.5
   16   1   0   7 27.843  55.686   0.303    6.83    8      203.7     5205.8
   17   0   0   8 29.2    58.401   0.317    6.13    2      138.0      536.5
   18   2   1   5 31.468  62.936   0.339    5.19   16       39.7      301.1
   19   2   0   6 31.789  63.578   0.342    5.08    8      161.0     2416.9
   20   2   2   0 32.409  64.818   0.348    4.87    4      248.8     2767.2
   21   2   2   2 33.344  66.688   0.357    4.58    8       55.1      255.0
   22   1   1   8 33.822  67.645   0.361    4.45    8       98.0      784.6
   23   3   0   1 34.871  69.742   0.371    4.18    8      107.7      889.9
   24   1   0   9 35.496  70.991   0.377    4.03    8      108.0      863.2
   25   2   2   4 36.076  72.152   0.382    3.9     8      142.7     1460.1
   26   3   0   3 36.669  73.337   0.388    3.78    8      207.0     2978.1
   27   3   1   0 36.814  73.628   0.389    3.76    8      206.4     2938.0
   28   2   1   7 36.975  73.95    0.39     3.72   16      182.3     4548.2
   29   0   0  10 37.577  75.155   0.396    3.62    2      194.4      627.2
   30   3   1   2 37.699  75.397   0.397    3.59   16       23.6       73.3
   31   2   0   8 38.154  76.307   0.401    3.52    8      121.5      954.0
   32   3   0   5 40.172  80.344   0.419    3.23    8       35.8       76.0
   33   3   1   4 40.314  80.627   0.42     3.22   16      162.8     3131.2
   34   2   2   6 40.463  80.925   0.421    3.2     8      147.1     1270.2
   35   1   1  10 41.768  83.536   0.432    3.06    8      159.5     1430.1
   36   3   2   1 43.309  86.618   0.445    2.93   16       97.9     1031.5
   37   2   1   9 43.898  87.796   0.45     2.89   16       98.5     1030.3
   38   1   0  11 44.192  88.384   0.452    2.87    8      156.1     1285.4
   39   3   1   6 44.596  89.192   0.456    2.85   16      165.2     2857.1


  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   2   7.006  14.011  6.3155      3939.6     10.8     10.9     5.6
    2   1   0   1  11.482  22.964  3.86955    17393.7     47.6     47.8     5.6
    3   0   0   4  14.119  28.238  3.15775     4442.8     12.1     12.2     5.6
    4   1   0   3  15.272  30.543  2.92442    36574.2    100.0    100.0     5.6
    5   1   1   0  15.544  31.088  2.87439    16421.7     44.9     44.9     5.6
    6   1   0   5  21.039  42.078  2.14563      523.7      1.4      1.4     5.7
    7   1   1   4  21.246  42.492  2.12563    10295.6     28.1     27.8     5.7
    8   0   0   6  21.463  42.926  2.10517     1869.9      5.1      5.1     5.7
    9   2   0   0  22.271  44.541  2.0325      8660.7     23.7     23.4     5.7
   10   2   0   2  23.461  46.922  1.93477      776.2      2.1      2.1     5.7
   11   2   1   1  25.346  50.692  1.79938     4532.2     12.4     12.1     5.8
   12   2   0   4  26.789  53.577  1.70908     3378.1      9.2      9.0     5.8
   13   1   1   6  26.971  53.942  1.69838     5822.4     15.9     15.5     5.8
   14   2   1   3  27.485  54.971  1.66899    13957.5     38.2     37.2     5.8
   15   1   0   7  27.843  55.686  1.64924     5205.8     14.2     13.9     5.8
   16   0   0   8  29.2    58.401  1.57887      536.5      1.5      1.4     5.8
   17   2   0   6  31.789  63.578  1.46221     2416.9      6.6      6.4     5.9
   18   2   2   0  32.409  64.818  1.43719     2767.2      7.6      7.3     5.9
   19   1   1   8  33.822  67.645  1.38385      784.6      2.1      2.1     5.9
   20   3   0   1  34.871  69.742  1.34727      889.9      2.4      2.3     5.9
   21   1   0   9  35.496  70.991  1.32661      863.2      2.4      2.2     5.9
   22   2   2   4  36.076  72.152  1.30808     1460.1      4.0      3.8     5.9
   23   3   0   3  36.669  73.337  1.28985     2978.1      8.1      7.7     6.0
   24   3   1   0  36.814  73.628  1.28547     2938.0      8.0      7.6     6.0
   25   2   1   7  36.975  73.95   1.28067     4548.2     12.4     11.7     6.0
   26   0   0  10  37.577  75.155  1.2631       627.2      1.7      1.6     6.0
   27   2   0   8  38.154  76.307  1.24687      954.0      2.6      2.5     6.0
   28   3   1   4  40.314  80.627  1.1906      3131.2      8.6      8.0     6.1
   29   2   2   6  40.463  80.925  1.18696     1270.2      3.5      3.2     6.1
   30   1   1  10  41.768  83.536  1.15638     1430.1      3.9      3.6     6.1
   31   3   2   1  43.309  86.618  1.12296     1031.5      2.8      2.6     6.1
   32   2   1   9  43.898  87.796  1.11091     1030.3      2.8      2.6     6.2
   33   1   0  11  44.192  88.384  1.10503     1285.4      3.5      3.2     6.2
   34   3   1   6  44.596  89.192  1.0971      2857.1      7.8      7.1     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)