P LATTICE,NONEQUIV.ATOMS 5 58 Pnnm MODE OF CALC=RELA unit=bohr 8.498098 10.200742 15.903935 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=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 1.92 Z: 12.00000 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=0.18720000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.81280000 -2: X=0.50000000 Y=0.00000000 Z=0.68720000 -2: X=0.50000000 Y=0.00000000 Z=0.31280000 Mg NPT= 781 R0=.000100000 RMT= 1.92 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.54530000 Y=0.25460000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.45470000 Y=0.74540000 Z=0.00000000 -3: X=0.95470000 Y=0.75460000 Z=0.50000000 -3: X=0.04530000 Y=0.24540000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.20 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=0.25020000 Y=0.32220000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.74980000 Y=0.67780000 Z=0.00000000 -4: X=0.24980000 Y=0.82220000 Z=0.50000000 -4: X=0.75020000 Y=0.17780000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -5: X=0.20290000 Y=0.29550000 Z=0.36130000 MULT= 8 ISPLIT= 8 -5: X=0.79710000 Y=0.70450000 Z=0.63870000 -5: X=0.20290000 Y=0.29550000 Z=0.63870000 -5: X=0.79710000 Y=0.70450000 Z=0.36130000 -5: X=0.29710000 Y=0.79550000 Z=0.86130000 -5: X=0.70290000 Y=0.20450000 Z=0.13870000 -5: X=0.29710000 Y=0.79550000 Z=0.13870000 -5: X=0.70290000 Y=0.20450000 Z=0.86130000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000