TITL Rhomboclase Pnma
CELL 0.71073 9.6870 18.2040 5.4250 90.000 90.000 90.000
ZERR 4.00 0.0003 0.0005 0.0002 0.000 0.000 0.000
LATT 1
SYMM x+1/2, -y+1/2, -z+1/2
SYMM -x, y+1/2, -z
SYMM -x+1/2, -y, z+1/2
SFAC H O S FE
UNIT 32 48 8 4
TEMP -93.030
EADP O3wa O3wb
ACTA
OMIT -4 54
 
L.S. 8
BOND
FMAP 2
PLAN 10
 
WGHT    0.043900    0.677200
FVAR       0.54304   0.85805
FE1   4    0.000000    0.500000    0.000000    10.50000    0.00849    0.01454 =
         0.00759    0.00121   -0.00022   -0.00059
S1    3   -0.264690    0.411357    0.207679    11.00000    0.00893    0.01490 =
         0.00764    0.00006    0.00040   -0.00036
O1    2   -0.177269    0.476825    0.158295    11.00000    0.01135    0.01659 =
         0.01376    0.00086    0.00286   -0.00144
O2    2   -0.406857    0.439264    0.251717    11.00000    0.00933    0.02424 =
         0.01239   -0.00548    0.00199   -0.00112
O3    2   -0.212985    0.371866    0.421951    11.00000    0.01944    0.02124 =
         0.01213    0.00482   -0.00501   -0.00234
O4    2   -0.272765    0.364628   -0.011448    11.00000    0.01373    0.01944 =
         0.01200   -0.00459    0.00049    0.00201
O1W   2    0.009615    0.590249    0.226121    11.00000    0.01240    0.02064 =
         0.01138   -0.00285    0.00109   -0.00201
H1A   1    0.069983    0.596072    0.325345    11.00000    0.03290
H1B   1   -0.061568    0.600976    0.293586    11.00000    0.03917
O2W   2   -0.366816    0.250000    0.544844    10.50000    0.02196    0.01742 =
         0.05930    0.00000    0.00985    0.00000
H2    1   -0.320201    0.214919    0.511189    11.00000    0.03327
O3WA  2   -0.114695    0.250000   -0.105949    20.50000    0.02396    0.01599 =
         0.03070    0.00000    0.00485    0.00000
O3WB  2   -0.109165    0.250000    0.015371   -20.50000    0.02396    0.01599 =
         0.03070    0.00000    0.00485    0.00000
H3    1   -0.161129    0.286866   -0.052170    11.00000    0.03110
HKLF 4
 
REM  ron05a in Pnma
REM R1 =  0.0262 for   1010 Fo > 4sig(Fo)  and  0.0276 for all   1071 data
REM     92 parameters refined using      0 restraints
 
END  
     
WGHT      0.0439      0.6773 
REM Highest difference peak  0.641,  deepest hole -0.462,  1-sigma level  0.090
Q1    1  -0.0215  0.2500 -0.0646  10.50000  0.05    0.64
Q2    1  -0.0016  0.4509 -0.0065  11.00000  0.05    0.59
Q3    1  -0.2452  0.4589  0.1933  11.00000  0.05    0.51
Q4    1  -0.3412  0.4279  0.2347  11.00000  0.05    0.45
Q5    1  -0.3788  0.2500  0.3922  10.50000  0.05    0.39
Q6    1   0.0145  0.5465  0.2125  11.00000  0.05    0.36
Q7    1  -0.2787  0.3204 -0.0004  11.00000  0.05    0.36
Q8    1  -0.0897  0.5033  0.0014  11.00000  0.05    0.31
Q9    1  -0.2660  0.3588  0.1886  11.00000  0.05    0.31
Q10   1  -0.2031  0.5069  0.1739  11.00000  0.05    0.28