CXZ LATTICE,NONEQUIV.ATOMS 9 5 B2 MODE OF CALC=RELA unit=bohr 23.249301 13.715632 14.488530 90.000000 90.000000 58.925000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.03900000 MULT= 1 ISPLIT= 8 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.85200000 Y=0.30000000 Z=0.48300000 MULT= 2 ISPLIT= 8 -2: X=0.14800000 Y=0.70000000 Z=0.48300000 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.82700000 MULT= 1 ISPLIT= 8 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.83300000 Y=0.82700000 Z=0.35200000 MULT= 2 ISPLIT= 8 -4: X=0.16700000 Y=0.17300000 Z=0.35200000 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.93000000 Y=0.39200000 Z=0.17000000 MULT= 2 ISPLIT= 8 -5: X=0.07000000 Y=0.60800000 Z=0.17000000 Pd NPT= 781 R0=.000010000 RMT= 2.23 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.58400000 Y=0.09100000 Z=0.15700000 MULT= 2 ISPLIT= 8 -6: X=0.41600000 Y=0.90900000 Z=0.15700000 Pd NPT= 781 R0=.000010000 RMT= 2.23 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.77100000 Y=0.20300000 Z=0.17900000 MULT= 2 ISPLIT= 8 -7: X=0.22900000 Y=0.79700000 Z=0.17900000 Pd NPT= 781 R0=.000010000 RMT= 2.23 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.65700000 Y=0.19000000 Z=0.49300000 MULT= 2 ISPLIT= 8 -8: X=0.34300000 Y=0.81000000 Z=0.49300000 Pd NPT= 781 R0=.000010000 RMT= 2.23 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.67700000 Y=0.65100000 Z=0.32200000 MULT= 2 ISPLIT= 8 -9: X=0.32300000 Y=0.34900000 Z=0.32200000 Pd NPT= 781 R0=.000010000 RMT= 2.23 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000