/usr/share/doc/drawxtl/examples/lonepair.str is in drawxtl 5.5-3build2.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 | title cs3sbo3
molcomp 2.40
edges 0.10 Gray
rem view 10 -15 0
rem pack -0.1 1.1 -0.1 1.1 -0.1 1.1
box 0.000 Black
magnification 0.50
inline shelx
TITL cssbo aus fb48
CELL 0.7107 9.1368 9.1410 9.1328 90.0021 89.9954 90.0042
ZERR 2 0.0009 0.0015 0.0015 0.0136 0.0110 0.0106
LATT -1
SYMM Z, X, Y
SYMM Y, Z, X
SYMM .5+X,.5-Y, -Z
SYMM .5+Z,.5-X, -Y
SYMM .5+Y,.5-Z, -X
SYMM -X,.5+Y,.5-Z
SYMM -Z,.5+X,.5-Y
SYMM -Y,.5+Z,.5-X
SYMM .5-X, -Y,.5+Z
SYMM .5-Z, -X,.5+Y
SYMM .5-Y, -Z,.5+X
SFAC CS
SFAC SB
SFAC O
UNIT 12 4 12
OMIT 4
L.S. 10
BOND
FMAP 2
PLAN 20
WGHT 0.0094 0.4477
EXTI 0.000773
FVAR 0.16801
CS1 1 0.51854 0.51854 0.51854
CS2 1 0.27736 0.27736 0.27736
CS3 1 0.77318 0.77318 0.77318
SB 2 0.00363 0.00363 0.00363
O 3 0.79574 0.00539 0.04106
HKLF 4 1
REM cssbo aus fb48
REM R1 = 0.0177 for 919 Fo > 4sig(Fo) and 0.0379 for all 1124 data
REM 23 parameters refined using 0 restraints
axislines 0.00 White
background White
finish 0.00 0.00 0.00 0.00
view 12.7 -17.9 27.9
phong 1.00 30.00
origin 0.00 0.00 0.00
bond SB O 0.100 1.600 2.400 Gray30
sphere SB 0.300 Gray10 filter 0.5
sphere O 1 0.350 NavyBlue
sphere CS 0.250 Red
lonepair SB 1 2.000 0.075 0.300 NeonBlue
pack -0.10 0.15 -0.10 0.15 -0.10 0.15
end
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