P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.327569 17.799330 11.929841 90.000000 90.000000 90.000000 ATOM -1: X=0.48993000 Y=0.25000000 Z=0.47500000 MULT= 4 ISPLIT= 8 -1: X=0.51007000 Y=0.75000000 Z=0.52500000 -1: X=0.98993000 Y=0.25000000 Z=0.02500000 -1: X=0.01007000 Y=0.75000000 Z=0.97500000 Sb NPT= 781 R0=.000010000 RMT= 2.36 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07150000 Y=0.25000000 Z=0.66940000 MULT= 4 ISPLIT= 8 -2: X=0.92850000 Y=0.75000000 Z=0.33060000 -2: X=0.57150000 Y=0.25000000 Z=0.83060000 -2: X=0.42850000 Y=0.75000000 Z=0.16940000 Cl NPT= 781 R0=.000100000 RMT= 2.03 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.17610000 Y=0.07070000 Z=0.13430000 MULT= 8 ISPLIT= 8 -3: X=0.82390000 Y=0.92930000 Z=0.86570000 -3: X=0.67610000 Y=0.07070000 Z=0.36570000 -3: X=0.32390000 Y=0.92930000 Z=0.63430000 -3: X=0.32390000 Y=0.57070000 Z=0.63430000 -3: X=0.67610000 Y=0.42930000 Z=0.36570000 -3: X=0.82390000 Y=0.57070000 Z=0.86570000 -3: X=0.17610000 Y=0.42930000 Z=0.13430000 Cl NPT= 781 R0=.000100000 RMT= 2.03 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000