P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 15.730458 13.700892 22.464119 90.000000 90.000000 90.000000 ATOM -1: X=0.37215000 Y=0.00064000 Z=0.07831000 MULT= 8 ISPLIT= 8 -1: X=0.62785000 Y=0.99936000 Z=0.92169000 -1: X=0.87215000 Y=0.00064000 Z=0.42169000 -1: X=0.12785000 Y=0.99936000 Z=0.57831000 -1: X=0.12785000 Y=0.50064000 Z=0.57831000 -1: X=0.87215000 Y=0.49936000 Z=0.42169000 -1: X=0.62785000 Y=0.50064000 Z=0.92169000 -1: X=0.37215000 Y=0.49936000 Z=0.07831000 Al NPT= 781 R0=.000100000 RMT= 1.58 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 -2: X=0.09460000 Y=0.51290000 Z=0.42641000 MULT= 8 ISPLIT= 8 -2: X=0.90540000 Y=0.48710000 Z=0.57359000 -2: X=0.59460000 Y=0.51290000 Z=0.07359000 -2: X=0.40540000 Y=0.48710000 Z=0.92641000 -2: X=0.40540000 Y=0.01290000 Z=0.92641000 -2: X=0.59460000 Y=0.98710000 Z=0.07359000 -2: X=0.90540000 Y=0.01290000 Z=0.57359000 -2: X=0.09460000 Y=0.98710000 Z=0.42641000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37740000 Y=0.51520000 Z=0.22332000 MULT= 8 ISPLIT= 8 -3: X=0.62260000 Y=0.48480000 Z=0.77668000 -3: X=0.87740000 Y=0.51520000 Z=0.27668000 -3: X=0.12260000 Y=0.48480000 Z=0.72332000 -3: X=0.12260000 Y=0.01520000 Z=0.72332000 -3: X=0.87740000 Y=0.98480000 Z=0.27668000 -3: X=0.62260000 Y=0.01520000 Z=0.77668000 -3: X=0.37740000 Y=0.98480000 Z=0.22332000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16180000 Y=0.00640000 Z=0.06870000 MULT= 8 ISPLIT= 8 -4: X=0.83820000 Y=0.99360000 Z=0.93130000 -4: X=0.66180000 Y=0.00640000 Z=0.43130000 -4: X=0.33820000 Y=0.99360000 Z=0.56870000 -4: X=0.33820000 Y=0.50640000 Z=0.56870000 -4: X=0.66180000 Y=0.49360000 Z=0.43130000 -4: X=0.83820000 Y=0.50640000 Z=0.93130000 -4: X=0.16180000 Y=0.49360000 Z=0.06870000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37150000 Y=0.25000000 Z=0.09030000 MULT= 4 ISPLIT= 8 -5: X=0.62850000 Y=0.75000000 Z=0.90970000 -5: X=0.87150000 Y=0.25000000 Z=0.40970000 -5: X=0.12850000 Y=0.75000000 Z=0.59030000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.12830000 Y=0.25000000 Z=0.57930000 MULT= 4 ISPLIT= 8 -6: X=0.87170000 Y=0.75000000 Z=0.42070000 -6: X=0.62830000 Y=0.25000000 Z=0.92070000 -6: X=0.37170000 Y=0.75000000 Z=0.07930000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.57980000 Y=0.25000000 Z=0.60640000 MULT= 4 ISPLIT= 8 -7: X=0.42020000 Y=0.75000000 Z=0.39360000 -7: X=0.07980000 Y=0.25000000 Z=0.89360000 -7: X=0.92020000 Y=0.75000000 Z=0.10640000 K NPT= 781 R0=.000050000 RMT= 2.44 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.12210000 Y=0.25000000 Z=0.25590000 MULT= 4 ISPLIT= 8 -8: X=0.87790000 Y=0.75000000 Z=0.74410000 -8: X=0.62210000 Y=0.25000000 Z=0.24410000 -8: X=0.37790000 Y=0.75000000 Z=0.75590000 K NPT= 781 R0=.000050000 RMT= 2.44 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000