P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 19.346260 9.255690 37.763909 90.000000 90.000000 90.000000 ATOM -1: X=0.42320000 Y=0.25000000 Z=0.71030000 MULT= 4 ISPLIT= 8 -1: X=0.57680000 Y=0.75000000 Z=0.28970000 -1: X=0.92320000 Y=0.25000000 Z=0.78970000 -1: X=0.07680000 Y=0.75000000 Z=0.21030000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.24870000 Y=0.25000000 Z=0.45710000 MULT= 4 ISPLIT= 8 -2: X=0.75130000 Y=0.75000000 Z=0.54290000 -2: X=0.74870000 Y=0.25000000 Z=0.04290000 -2: X=0.25130000 Y=0.75000000 Z=0.95710000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.36430000 Y=0.25000000 Z=0.13560000 MULT= 4 ISPLIT= 8 -3: X=0.63570000 Y=0.75000000 Z=0.86440000 -3: X=0.86430000 Y=0.25000000 Z=0.36440000 -3: X=0.13570000 Y=0.75000000 Z=0.63560000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.31120000 Y=0.25000000 Z=0.27570000 MULT= 4 ISPLIT= 8 -4: X=0.68880000 Y=0.75000000 Z=0.72430000 -4: X=0.81120000 Y=0.25000000 Z=0.22430000 -4: X=0.18880000 Y=0.75000000 Z=0.77570000 I NPT= 781 R0=.000010000 RMT= 2.50000 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=0.11860000 Y=0.25000000 Z=0.07080000 MULT= 4 ISPLIT= 8 -5: X=0.88140000 Y=0.75000000 Z=0.92920000 -5: X=0.61860000 Y=0.25000000 Z=0.42920000 -5: X=0.38140000 Y=0.75000000 Z=0.57080000 I NPT= 781 R0=.000010000 RMT= 2.50000 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 -6: X=0.00160000 Y=0.25000000 Z=0.60060000 MULT= 4 ISPLIT= 8 -6: X=0.99840000 Y=0.75000000 Z=0.39940000 -6: X=0.50160000 Y=0.25000000 Z=0.89940000 -6: X=0.49840000 Y=0.75000000 Z=0.10060000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000