P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 13.965643 14.716242 14.296723 90.000000 90.000000 90.000000 ATOM -1: X=0.25020000 Y=0.28390000 Z=0.02650000 MULT= 8 ISPLIT= 8 -1: X=0.74980000 Y=0.71610000 Z=0.97350000 -1: X=0.75020000 Y=0.78390000 Z=0.47350000 -1: X=0.24980000 Y=0.21610000 Z=0.52650000 -1: X=0.24980000 Y=0.78390000 Z=0.02650000 -1: X=0.75020000 Y=0.21610000 Z=0.97350000 -1: X=0.74980000 Y=0.28390000 Z=0.47350000 -1: X=0.25020000 Y=0.71610000 Z=0.52650000 W NPT= 781 R0=.000005000 RMT= 1.74 Z: 74.00000 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=0.22930000 Z=0.02800000 MULT= 8 ISPLIT= 8 -2: X=0.00000000 Y=0.77070000 Z=0.97200000 -2: X=0.50000000 Y=0.72930000 Z=0.47200000 -2: X=0.50000000 Y=0.27070000 Z=0.52800000 -2: X=0.50000000 Y=0.72930000 Z=0.02800000 -2: X=0.50000000 Y=0.27070000 Z=0.97200000 -2: X=0.00000000 Y=0.22930000 Z=0.47200000 -2: X=0.00000000 Y=0.77070000 Z=0.52800000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -3: X=0.27820000 Y=0.25800000 Z=0.26150000 MULT= 8 ISPLIT= 8 -3: X=0.72180000 Y=0.74200000 Z=0.73850000 -3: X=0.77820000 Y=0.75800000 Z=0.23850000 -3: X=0.22180000 Y=0.24200000 Z=0.76150000 -3: X=0.22180000 Y=0.75800000 Z=0.26150000 -3: X=0.77820000 Y=0.24200000 Z=0.73850000 -3: X=0.72180000 Y=0.25800000 Z=0.23850000 -3: X=0.27820000 Y=0.74200000 Z=0.76150000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -4: X=0.26940000 Y=0.00390000 Z=0.00860000 MULT= 8 ISPLIT= 8 -4: X=0.73060000 Y=0.99610000 Z=0.99140000 -4: X=0.76940000 Y=0.50390000 Z=0.49140000 -4: X=0.23060000 Y=0.49610000 Z=0.50860000 -4: X=0.23060000 Y=0.50390000 Z=0.00860000 -4: X=0.76940000 Y=0.49610000 Z=0.99140000 -4: X=0.73060000 Y=0.00390000 Z=0.49140000 -4: X=0.26940000 Y=0.99610000 Z=0.50860000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000