P LATTICE,NONEQUIV.ATOMS 5 60 Pbcn MODE OF CALC=RELA unit=bohr 13.679916 20.140701 11.315680 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.44331000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.55669000 Z=0.75000000 -1: X=0.50000000 Y=0.94331000 Z=0.25000000 -1: X=0.50000000 Y=0.05669000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 1.95 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.13335000 Y=0.15456000 Z=0.01000000 MULT= 8 ISPLIT= 8 -2: X=0.86665000 Y=0.84544000 Z=0.99000000 -2: X=0.63335000 Y=0.65456000 Z=0.49000000 -2: X=0.36665000 Y=0.34544000 Z=0.51000000 -2: X=0.36665000 Y=0.65456000 Z=0.01000000 -2: X=0.63335000 Y=0.34544000 Z=0.99000000 -2: X=0.86665000 Y=0.15456000 Z=0.49000000 -2: X=0.13335000 Y=0.84544000 Z=0.51000000 Te NPT= 781 R0=.000010000 RMT= 1.87 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.19064000 Y=0.29457000 Z=0.18160000 MULT= 8 ISPLIT= 8 -3: X=0.80936000 Y=0.70543000 Z=0.81840000 -3: X=0.69064000 Y=0.79457000 Z=0.31840000 -3: X=0.30936000 Y=0.20543000 Z=0.68160000 -3: X=0.30936000 Y=0.79457000 Z=0.18160000 -3: X=0.69064000 Y=0.20543000 Z=0.81840000 -3: X=0.80936000 Y=0.29457000 Z=0.31840000 -3: X=0.19064000 Y=0.70543000 Z=0.68160000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.35061000 Y=0.06582000 Z=0.04870000 MULT= 8 ISPLIT= 8 -4: X=0.64939000 Y=0.93418000 Z=0.95130000 -4: X=0.85061000 Y=0.56582000 Z=0.45130000 -4: X=0.14939000 Y=0.43418000 Z=0.54870000 -4: X=0.14939000 Y=0.56582000 Z=0.04870000 -4: X=0.85061000 Y=0.43418000 Z=0.95130000 -4: X=0.64939000 Y=0.06582000 Z=0.45130000 -4: X=0.35061000 Y=0.93418000 Z=0.54870000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.00000000 Y=0.06250000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.93750000 Z=0.75000000 -5: X=0.50000000 Y=0.56250000 Z=0.25000000 -5: X=0.50000000 Y=0.43750000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000