PRIVATE The item must be
at the beginning of the file
CONV
1
TYPE
2 2
RECI
-26.45 25.35 19.07 19.90
1.00
FFT3
0 0 256
256
*EOS
CELL DIMension a
b c
alpha beta gamma
CELL
19.6200 26.0400 3.7600 90.0000
116.5000 90.0000
*EOS
SYMMETRY
SGSY
8 1 c 2 m m
SYOP
1 0 0 0.0000000 0 1 0 0.0000000
0 0 1 0.0000000
SYOP -1 0 0 0.0000000
0 1 0 0.0000000 0 0 1 0.0000000
SYOP 1 0 0 0.0000000
0-1 0 0.0000000 0 0 1 0.0000000
SYOP -1 0 0 0.0000000
0-1 0 0.0000000 0 0 1 0.0000000
SYOP 1 0 0 0.5000000
0 1 0 0.5000000 0 0 1 0.0000000
SYOP -1 0 0 0.5000000
0 1 0 0.5000000 0 0 1 0.0000000
SYOP 1 0 0 0.5000000
0-1 0 0.5000000 0 0 1 0.0000000
SYOP -1 0 0 0.5000000
0-1 0 0.5000000 0 0 1 0.0000000
*EOS
HKL
H K L F(calc)
Phase
FOBS
1 1 0 67.685
0.101
FOBS
0 2 0 80.025
0.070
.
.
.
.
.
.
FOBS
0 26 0B 10.154
0.318
*EOS
END |