P LATTICE,NONEQUIV.ATOMS 5 58 Pnnm MODE OF CALC=RELA unit=bohr 9.555022 10.606277 13.173281 90.000000 90.000000 90.000000 ATOM -1: X=0.34800000 Y=0.09900000 Z=0.20600000 MULT= 8 ISPLIT= 8 -1: X=0.65200000 Y=0.90100000 Z=0.79400000 -1: X=0.34800000 Y=0.09900000 Z=0.79400000 -1: X=0.65200000 Y=0.90100000 Z=0.20600000 -1: X=0.15200000 Y=0.59900000 Z=0.70600000 -1: X=0.84800000 Y=0.40100000 Z=0.29400000 -1: X=0.15200000 Y=0.59900000 Z=0.29400000 -1: X=0.84800000 Y=0.40100000 Z=0.70600000 B NPT= 781 R0=.000100000 RMT= 1.54 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35500000 Y=0.27500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.64500000 Y=0.72500000 Z=0.00000000 -2: X=0.14500000 Y=0.77500000 Z=0.50000000 -2: X=0.85500000 Y=0.22500000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.54 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16500000 Y=0.00500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.83500000 Y=0.99500000 Z=0.00000000 -3: X=0.33500000 Y=0.50500000 Z=0.50000000 -3: X=0.66500000 Y=0.49500000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.54 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16300000 Y=0.28100000 Z=0.37000000 MULT= 8 ISPLIT= 8 -4: X=0.83700000 Y=0.71900000 Z=0.63000000 -4: X=0.16300000 Y=0.28100000 Z=0.63000000 -4: X=0.83700000 Y=0.71900000 Z=0.37000000 -4: X=0.33700000 Y=0.78100000 Z=0.87000000 -4: X=0.66300000 Y=0.21900000 Z=0.13000000 -4: X=0.33700000 Y=0.78100000 Z=0.13000000 -4: X=0.66300000 Y=0.21900000 Z=0.87000000 B NPT= 781 R0=.000100000 RMT= 1.54 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.16900000 Y=0.51400000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.83100000 Y=0.48600000 Z=0.00000000 -5: X=0.33100000 Y=0.01400000 Z=0.50000000 -5: X=0.66900000 Y=0.98600000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.54 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000