TITLE                                                                      00001
*p6122                   CIFIO  05-Mar87       p6122                       00002
                                                                           00003
SG NAME                                                                    00004
 LATT     NP                                                               00005
 SYST     HEXAGONAL                                                        00006
 BRAV     HEXAGONAL                                                        00007
 HALL     p_61_2_(0_0_-1)                                                  00008
 HERM     p_61_2_2                                                         00009
*EOS                                                                       00010
                                                                           00011
SYMMETRY R11 2 3     T1      R21 2 3     T2      R31 2 3     T3            00012
 SYOP      1 0 0  .0000000     0 1 0  .0000000     0 0 1  .0000000  1      00013
 SYOP     -1 0 0  .0000000     0-1 0  .0000000     0 0 1  .5000000  2      00014
 SYOP      0-1 0  .0000000    -1 0 0  .0000000     0 0-1  .8333330  3      00015
 SYOP      0 1 0  .0000000     1 0 0  .0000000     0 0-1  .3333330  4      00016
 SYOP      1-1 0  .0000000     0-1 0  .0000000     0 0-1  .0000000  5      00017
 SYOP     -1 1 0  .0000000     0 1 0  .0000000     0 0-1  .5000000  6      00018
 SYOP      1 0 0  .0000000     1-1 0  .0000000     0 0-1  .1666670  7      00019
 SYOP     -1 0 0  .0000000    -1 1 0  .0000000     0 0-1  .6666670  8      00020
 SYOP      0-1 0  .0000000     1-1 0  .0000000     0 0 1  .3333330  9      00021
 SYOP      0 1 0  .0000000    -1 1 0  .0000000     0 0 1  .8333330 10      00022
 SYOP      1-1 0  .0000000     1 0 0  .0000000     0 0 1  .1666670 11      00023
 SYOP     -1 1 0  .0000000    -1 0 0  .0000000     0 0 1  .6666670 12      00024
*EOS                                                                       00025
                                                                           00026
FORMULA  EL  NUM                                                           00036
 FORL    s    .5000o    .5000c   1.0000                                    00037
*EOS                                                                       00038
                                                                           00039
CONDITIONS                                                                 00040
 CELLPAREX     .7107    566.00                                             00041
 INT PAREX     .7107    566.00      .147      .681        92               00042
 HKL PARE          0         2         0         4         0        12     00043
 EQIVPARE         92       525                                             00044
*EOS                                                                       00045
                                                                           00046
ATOMS    NAME    X U11   Y U22   Z U33   U U12   P U13     U23  MUL AT  DT 00052
 UALL              .03500                                                  00053
 ATCO    s         .20140  .79860  .91667         1.00000          6  s   200054
 ATCE    s         .00040  .00040  .00000          .00000                  00055
 UIJ     s         .04100  .04100  .01000  .02500 -.00400 -.00400          00056
 UIJE    s         .00800  .00800  .00700  .00700  .00500  .00500          00057
 ATCO    o         .50100  .50100  .66667         1.00000          6  o   200058
 ATCE    o         .00300  .00300  .00000          .00000                  00059
 UIJ     o         .08900  .08900  .09000  .06300  .00900 -.00900          00060
 UIJE    o         .01800  .01800  .02000  .01900  .00800  .00800          00061
 ATCO    c 1       .49200  .09700  .03780         1.00000         12  c   200062
 ATCE    c 1       .00300  .00300  .00110          .00000                  00063
 UIJ     c 1       .03170  .03170  .03170  .01585  .00000  .00000          00064
 UIJE    c 1       .00000  .00000  .00000  .00000  .00000  .00000          00065
*EOS                                                                       00066
                                                                           00067
CELL DIMENSIONS  A         B         C       ALPHA     BETA      GAMMA   Z 00068
 CELLPARE     8.5300    8.5300   20.3700   90.0000   90.0000  120.0000 12.000069
 ERRSPARE      .0100     .0100     .0100     .0100     .0100     .0100     00070
 VOL PARE   1283.571    3.0775               .5595                         00071
 PHYSPARE                       566.0000                                   00072
*EOS                                                                       00073
                                                                           00074
END                                                                        00081