P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 9.844339 9.436725 9.561258 90.000000 90.000000 99.710000 ATOM -1: X=0.21550000 Y=0.29390000 Z=0.04580000 MULT= 4 ISPLIT= 8 -1: X=0.78450000 Y=0.70610000 Z=0.95420000 -1: X=0.28450000 Y=0.20610000 Z=0.54580000 -1: X=0.71550000 Y=0.79390000 Z=0.45420000 Ta NPT= 781 R0=.000005000 RMT= 1.40 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=0.34650000 Y=0.06310000 Z=0.32690000 MULT= 4 ISPLIT= 8 -2: X=0.65350000 Y=0.93690000 Z=0.67310000 -2: X=0.15350000 Y=0.43690000 Z=0.82690000 -2: X=0.84650000 Y=0.56310000 Z=0.17310000 O NPT= 781 R0=.000100000 RMT= 0.96 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.01950000 Y=0.55790000 Z=0.25610000 MULT= 4 ISPLIT= 8 -3: X=0.98050000 Y=0.44210000 Z=0.74390000 -3: X=0.48050000 Y=0.94210000 Z=0.75610000 -3: X=0.51950000 Y=0.05790000 Z=0.24390000 N NPT= 781 R0=.000100000 RMT= 0.91 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000