P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 10.788446 6.043344 22.979070 90.000000 90.000000 90.000000 ATOM -1: X=0.15920000 Y=0.25000000 Z=0.79860000 MULT= 4 ISPLIT= 8 -1: X=0.84080000 Y=0.75000000 Z=0.20140000 -1: X=0.65920000 Y=0.25000000 Z=0.70140000 -1: X=0.34080000 Y=0.75000000 Z=0.29860000 Y NPT= 781 R0=.000010000 RMT= 1.67 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15920000 Y=0.25000000 Z=0.04780000 MULT= 4 ISPLIT= 8 -2: X=0.84080000 Y=0.75000000 Z=0.95220000 -2: X=0.65920000 Y=0.25000000 Z=0.45220000 -2: X=0.34080000 Y=0.75000000 Z=0.54780000 Y NPT= 781 R0=.000010000 RMT= 1.67 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01530000 Y=0.25000000 Z=0.61090000 MULT= 4 ISPLIT= 8 -3: X=0.98470000 Y=0.75000000 Z=0.38910000 -3: X=0.51530000 Y=0.25000000 Z=0.88910000 -3: X=0.48470000 Y=0.75000000 Z=0.11090000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.36500000 Y=0.25000000 Z=0.43620000 MULT= 4 ISPLIT= 8 -4: X=0.63500000 Y=0.75000000 Z=0.56380000 -4: X=0.86500000 Y=0.25000000 Z=0.06380000 -4: X=0.13500000 Y=0.75000000 Z=0.93620000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.13740000 Y=0.25000000 Z=0.21950000 MULT= 4 ISPLIT= 8 -5: X=0.86260000 Y=0.75000000 Z=0.78050000 -5: X=0.63740000 Y=0.25000000 Z=0.28050000 -5: X=0.36260000 Y=0.75000000 Z=0.71950000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000