P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 26.384356 37.974047 12.485421 90.000000 90.000000 90.000000 ATOM -1: X=0.12515000 Y=0.13905000 Z=0.00230000 MULT= 8 ISPLIT= 8 -1: X=0.87485000 Y=0.86095000 Z=0.99770000 -1: X=0.62515000 Y=0.13905000 Z=0.49770000 -1: X=0.37485000 Y=0.86095000 Z=0.50230000 -1: X=0.37485000 Y=0.63905000 Z=0.50230000 -1: X=0.62515000 Y=0.36095000 Z=0.49770000 -1: X=0.87485000 Y=0.63905000 Z=0.99770000 -1: X=0.12515000 Y=0.36095000 Z=0.00230000 Ta NPT= 781 R0=.000005000 RMT= 2.47 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04910000 Y=0.25000000 Z=0.23530000 MULT= 4 ISPLIT= 8 -2: X=0.95090000 Y=0.75000000 Z=0.76470000 -2: X=0.54910000 Y=0.25000000 Z=0.26470000 -2: X=0.45090000 Y=0.75000000 Z=0.73530000 I NPT= 781 R0=.000010000 RMT= 2.47 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.03260000 Y=0.65063000 Z=0.23340000 MULT= 8 ISPLIT= 8 -3: X=0.96740000 Y=0.34937000 Z=0.76660000 -3: X=0.53260000 Y=0.65063000 Z=0.26660000 -3: X=0.46740000 Y=0.34937000 Z=0.73340000 -3: X=0.46740000 Y=0.15063000 Z=0.73340000 -3: X=0.53260000 Y=0.84937000 Z=0.26660000 -3: X=0.96740000 Y=0.15063000 Z=0.76660000 -3: X=0.03260000 Y=0.84937000 Z=0.23340000 I NPT= 781 R0=.000010000 RMT= 2.47 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.20580000 Y=0.25000000 Z=0.77030000 MULT= 4 ISPLIT= 8 -4: X=0.79420000 Y=0.75000000 Z=0.22970000 -4: X=0.70580000 Y=0.25000000 Z=0.72970000 -4: X=0.29420000 Y=0.75000000 Z=0.27030000 I NPT= 781 R0=.000010000 RMT= 2.47 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.28180000 Y=0.15101000 Z=0.23790000 MULT= 8 ISPLIT= 8 -5: X=0.71820000 Y=0.84899000 Z=0.76210000 -5: X=0.78180000 Y=0.15101000 Z=0.26210000 -5: X=0.21820000 Y=0.84899000 Z=0.73790000 -5: X=0.21820000 Y=0.65101000 Z=0.73790000 -5: X=0.78180000 Y=0.34899000 Z=0.26210000 -5: X=0.71820000 Y=0.65101000 Z=0.76210000 -5: X=0.28180000 Y=0.34899000 Z=0.23790000 I NPT= 781 R0=.000010000 RMT= 2.47 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.29040000 Y=0.55531000 Z=0.25080000 MULT= 8 ISPLIT= 8 -6: X=0.70960000 Y=0.44469000 Z=0.74920000 -6: X=0.79040000 Y=0.55531000 Z=0.24920000 -6: X=0.20960000 Y=0.44469000 Z=0.75080000 -6: X=0.20960000 Y=0.05531000 Z=0.75080000 -6: X=0.79040000 Y=0.94469000 Z=0.24920000 -6: X=0.70960000 Y=0.05531000 Z=0.74920000 -6: X=0.29040000 Y=0.94469000 Z=0.25080000 I NPT= 781 R0=.000010000 RMT= 2.47 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.04050000 Y=0.05662000 Z=0.25390000 MULT= 8 ISPLIT= 8 -7: X=0.95950000 Y=0.94338000 Z=0.74610000 -7: X=0.54050000 Y=0.05662000 Z=0.24610000 -7: X=0.45950000 Y=0.94338000 Z=0.75390000 -7: X=0.45950000 Y=0.55662000 Z=0.75390000 -7: X=0.54050000 Y=0.44338000 Z=0.24610000 -7: X=0.95950000 Y=0.55662000 Z=0.74610000 -7: X=0.04050000 Y=0.44338000 Z=0.25390000 I NPT= 781 R0=.000010000 RMT= 2.47 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000