P LATTICE,NONEQUIV.ATOMS 11 55 Pbam MODE OF CALC=RELA unit=bohr 17.158713 29.326660 5.516111 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.33 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 1.65 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00980000 Y=0.20010000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.99020000 Y=0.79990000 Z=0.50000000 -3: X=0.49020000 Y=0.70010000 Z=0.50000000 -3: X=0.50980000 Y=0.29990000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 1.65 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30690000 Y=0.14470000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.69310000 Y=0.85530000 Z=0.00000000 -4: X=0.19310000 Y=0.64470000 Z=0.00000000 -4: X=0.80690000 Y=0.35530000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.65 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.22940000 Y=0.35510000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.77060000 Y=0.64490000 Z=0.00000000 -5: X=0.27060000 Y=0.85510000 Z=0.00000000 -5: X=0.72940000 Y=0.14490000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 1.81 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10500000 Y=0.44870000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.89500000 Y=0.55130000 Z=0.00000000 -6: X=0.39500000 Y=0.94870000 Z=0.00000000 -6: X=0.60500000 Y=0.05130000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -7: X=0.36380000 Y=0.38920000 Z=0.50000000 MULT= 4 ISPLIT= 8 -7: X=0.63620000 Y=0.61080000 Z=0.50000000 -7: X=0.13620000 Y=0.88920000 Z=0.50000000 -7: X=0.86380000 Y=0.11080000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -8: X=0.13190000 Y=0.29410000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.86810000 Y=0.70590000 Z=0.50000000 -8: X=0.36810000 Y=0.79410000 Z=0.50000000 -8: X=0.63190000 Y=0.20590000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -9: X=0.39020000 Y=0.25190000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.60980000 Y=0.74810000 Z=0.00000000 -9: X=0.10980000 Y=0.75190000 Z=0.00000000 -9: X=0.89020000 Y=0.24810000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -10: X=0.11000000 Y=0.14660000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.89000000 Y=0.85340000 Z=0.00000000 -10: X=0.39000000 Y=0.64660000 Z=0.00000000 -10: X=0.61000000 Y=0.35340000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -11: X=0.36620000 Y=0.09280000 Z=0.50000000 MULT= 4 ISPLIT= 8 -11: X=0.63380000 Y=0.90720000 Z=0.50000000 -11: X=0.13380000 Y=0.59280000 Z=0.50000000 -11: X=0.86620000 Y=0.40720000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000