CRYSDA    2006SR Crystal data file, date: 1908  7  1 RUN   1
TITLE     2006src1371 in P -1
CELL        13.63690  15.00990  15.04400  89.68600  63.79400  63.42900
CELLSD       0.00050   0.00050   0.00060   0.00200   0.00200   0.00200
SPGR      P -1
CELLCO    C    108    H    132    FE     2    N     16    NI     4     =
          S      6
RCELL      0.0941171 0.0767199 0.0763045  76.15301 119.40736 119.72658
VOLUM       2399.198     0.173                    Volume, Sigma(Volume)
WAVE      MO          0.710730  0.709300  0.713590  0.632288 <A>,A1,A2,B
FORMUL    C     54.00 H     66.00 FE     1.00 N      8.00 NI     2.00  =
          S      3.00
MOLW        1096.596          Molecular weight
Z                  2          Number of formula units/cell
NELEC           1152          Total number of electrons
F000         1151.75          F000 including anom.scatt.
MU            12.513          Linear abs. coeff. in cm**-1
DCALC          1.518          Calculated density
ICENT              2          Centrosymmetric
ILATT              1          Primitive
ISYST              1          Triclinic
ILAUE              1          1bar
IMULT              2          Multiplicity of genl. position
IUNIQ              0          No unique axis
IPOLA              0          Not polar
NTYPE              6          Number of atom types
ELEM      C        6  12.01100   0.53480   0.91600   0.77000   0.91000
SFAC  C      2.31000  20.84390   1.02000  10.20750   1.58860   0.56870 =
             0.86500  51.65120   0.21560  0.002  0.002     10.666 0.77
ELEM      H        1   1.00790   0.37270   0.78000   0.32000   0.79000
SFAC  H      0.49300  10.51090   0.32291  26.12570   0.14019   3.14236 =
             0.04081  57.79970   0.00304  0.000  0.000      0.624 0.32
ELEM      FE      26  55.84700  37.74000   1.27400   1.17000   1.72000
SFAC  FE    11.76950   4.76110   7.35730   0.30720   3.52220  15.35350 =
             2.30450  76.88050   1.03690  0.301  0.845   3499.632 1.17
ELEM      N        7  14.00670   0.78980   0.88000   0.75000   0.75000
SFAC  N     12.21260   0.00570   3.13220   9.89330   2.01250  28.99750 =
             1.16630   0.58260 -11.52900  0.004  0.003     18.368 0.75
ELEM      NI      28  58.70000  47.24000   1.24600   1.15000   1.62000
SFAC  NI    12.83760   3.87850   7.29200   0.25650   4.44380  12.17630 =
             2.38000  66.34210   1.03410  0.285  1.113   4604.353 1.15
ELEM      S       16  32.06000   9.62500   1.27000   1.02000   1.09000
SFAC  S      6.90530   1.46790   5.20340  22.21510   1.43790   0.25360 =
             1.58630  56.17200   0.86690  0.110  0.124    512.371 1.02
NSYMM              1          Number of symmetry matrices
SYMMAT      1  0  0  0.0000000  0  1  0  0.0000000  0  0  1  0.0000000
NLATT              1          Nr. of lattice centering vectors
CENVEC     0.0000000 0.0000000 0.0000000
NSXYZ              2          Number of X,Y,Z symmetry cards
SYMIT         X   ,     Y   ,     Z
SYMIT        -X   ,    -Y   ,    -Z
NORIG              8          Nr. of origin translation vectors
ORGVEC     0.0000000 0.0000000 0.0000000
ORGVEC     0.0000000 0.0000000 0.5000000
ORGVEC     0.0000000 0.5000000 0.0000000
ORGVEC     0.0000000 0.5000000 0.5000000
ORGVEC     0.5000000 0.0000000 0.0000000
ORGVEC     0.5000000 0.0000000 0.5000000
ORGVEC     0.5000000 0.5000000 0.0000000
ORGVEC     0.5000000 0.5000000 0.5000000
FRAC2C          13.636900       6.714025       6.643428
                 0.000000      13.424565      -3.230393
                 0.000000       0.000000      13.105393
CART2F      0.07333045453 -0.03667474538 -0.04621298984
            0.00000000000  0.07449030876  0.01836137101
            0.00000000000  0.00000000000  0.07630447298
RRMAT          185.965042      91.558479      90.595749
                91.558479     225.297104       1.237494
                90.595749       1.237494     226.321930
SSMAT       0.00885802973 -0.00358044566 -0.00352625595
           -0.00358044566  0.00588594470  0.00140105432
           -0.00352625595  0.00140105432  0.00582236936
END
