[Wien] cell parameters are not consistent

[j.baltrusaitis at utwente.nl]

Hi all,

I am setting up files using StructGen of C2/c symmetry crystal with 4 inequivalent atoms as below

C 2/c

a 7.247 b 11.697 c 5.090 alpha 90 beta 134.226 gamma 90

Positions
283    0.0   0.134 0.75
23   0.0 0.370 0.25
8   0.261 0.051 0.380
8   0.354 0.208 0.861

It's a monoclinic structure with 4 symmetry elements, group 15 from Bilbao server. StructGen, however shows B2b as group 15, I assumed it's due to the unique axis b so I still went with it. But then I am getting 'Error - cell parameters are not consistent with space group' no matter what. By looking at the struct file, it's clear that something is not right since there are no symmetry operations. I got structure from some other computational paper so positions should be right

Thanks

Jonas

BiVO4
CXZ LATTICE,NONEQUIV.ATOMS:  415_B2/b
MODE OF CALC=RELA unit=ang
 13.694851 22.104135  9.618710 90.010000134.226000 90.010000
ATOM  -1: X=0.00000000 Y=0.13400000 Z=0.75000000
          MULT= 1          ISPLIT= 8
Bi83       NPT=  781  R0=0.00000500 RMT=    1.9100   Z: 83.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.00000000 Y=0.37000000 Z=0.25000000
          MULT= 1          ISPLIT= 8
V 23       NPT=  781  R0=0.00005000 RMT=    2.1700   Z: 23.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   3: X=0.26100000 Y=0.05100000 Z=0.38000000
          MULT= 1          ISPLIT= 8
O 8        NPT=  781  R0=0.00010000 RMT=    1.9100   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   4: X=0.35400000 Y=0.20800000 Z=0.86100000
          MULT= 1          ISPLIT= 8
O 8        NPT=  781  R0=0.00010000 RMT=    1.9100   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS
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