PRIVATE
The item must be at the beginning of the file
CONV
0
XRAY
1
*EOS
CELL DIMension a
b c alpha
beta gamma
CELL
8.904 5.239 6.042 90.0
101.35 90.0
QVEC
0.182 0.000 0.318
*EOS
SYMMETRY
SGSY
8 1 P[C 2/m] -1 s :B
SYOP
1 0 0 0 .00 0 1 0
0 .00 0 0 1 0 .00
0 0 0 1 .00
SYOP -1 0
0 0 .00 0 -1 0 0 .00
0 0 -1 0 .00 0 0 0 -1
.00
SYOP 1
0 0 0 .00 0 -1 0 0
.00 0 0 1 0 .00
0 0 0 1 .50
SYOP -1 0
0 0 .00 0 1 0 0 .00
0 0 -1 0 .00 0 0 0 -1
.50
SYOP 1
0 0 0 .50 0 1 0 0
.50 0 0 1 0 .00
0 0 0 1 .00
SYOP -1 0
0 0 .50 0 -1 0 0 .50
0 0 -1 0 .00 0 0 0 -1
.00
SYOP 1
0 0 0 .50 0 -1 0 0
.50 0 0 1 0 .00
0 0 0 1 .50
SYOP -1 0
0 0 .50 0 1 0 0 .50
0 0 -1 0 .00 0 0 0 -1
.50
HKL
H K L M
Fobs Phase
CALC
2 0 2 0
65.90 0 0.000
CALC
1 1 2 0
64.60 0 0.000
.
.
.
.
.
.
CALC
7 5 1 2
.10 180 0.000
*EOS
END |