P LATTICE,NONEQUIV.ATOMS 6 60 Pbcn MODE OF CALC=RELA unit=bohr 8.818218 32.963438 9.437481 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.44310000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.55690000 Z=0.75000000 -1: X=0.50000000 Y=0.94310000 Z=0.25000000 -1: X=0.50000000 Y=0.05690000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 1.78 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.78160000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.21840000 Z=0.75000000 -2: X=0.50000000 Y=0.28160000 Z=0.25000000 -2: X=0.50000000 Y=0.71840000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 1.99 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 -3: X=0.00000000 Y=0.10200000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.89800000 Z=0.75000000 -3: X=0.50000000 Y=0.60200000 Z=0.25000000 -3: X=0.50000000 Y=0.39800000 Z=0.75000000 W NPT= 781 R0=.000005000 RMT= 1.79 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.28540000 Y=0.36520000 Z=0.06840000 MULT= 8 ISPLIT= 8 -4: X=0.71460000 Y=0.63480000 Z=0.93160000 -4: X=0.78540000 Y=0.86520000 Z=0.43160000 -4: X=0.21460000 Y=0.13480000 Z=0.56840000 -4: X=0.21460000 Y=0.86520000 Z=0.06840000 -4: X=0.78540000 Y=0.13480000 Z=0.93160000 -4: X=0.71460000 Y=0.36520000 Z=0.43160000 -4: X=0.28540000 Y=0.63480000 Z=0.56840000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.26210000 Y=0.04130000 Z=0.10650000 MULT= 8 ISPLIT= 8 -5: X=0.73790000 Y=0.95870000 Z=0.89350000 -5: X=0.76210000 Y=0.54130000 Z=0.39350000 -5: X=0.23790000 Y=0.45870000 Z=0.60650000 -5: X=0.23790000 Y=0.54130000 Z=0.10650000 -5: X=0.76210000 Y=0.45870000 Z=0.89350000 -5: X=0.73790000 Y=0.04130000 Z=0.39350000 -5: X=0.26210000 Y=0.95870000 Z=0.60650000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -6: X=0.24380000 Y=0.20690000 Z=0.07550000 MULT= 8 ISPLIT= 8 -6: X=0.75620000 Y=0.79310000 Z=0.92450000 -6: X=0.74380000 Y=0.70690000 Z=0.42450000 -6: X=0.25620000 Y=0.29310000 Z=0.57550000 -6: X=0.25620000 Y=0.70690000 Z=0.07550000 -6: X=0.74380000 Y=0.29310000 Z=0.92450000 -6: X=0.75620000 Y=0.20690000 Z=0.42450000 -6: X=0.24380000 Y=0.79310000 Z=0.57550000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000