P LATTICE,NONEQUIV.ATOMS 10 33 Pna21 MODE OF CALC=RELA unit=bohr 10.195639 29.899436 9.205045 90.000000 90.000000 90.000000 ATOM -1: X=0.32300000 Y=0.20200000 Z=0.49000000 MULT= 4 ISPLIT= 8 -1: X=0.67700000 Y=0.79800000 Z=0.99000000 -1: X=0.17700000 Y=0.70200000 Z=0.99000000 -1: X=0.82300000 Y=0.29800000 Z=0.49000000 Al NPT= 781 R0=.000100000 RMT= 1.60 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16100000 Y=0.09830000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.83900000 Y=0.90170000 Z=0.50000000 -2: X=0.33900000 Y=0.59830000 Z=0.50000000 -2: X=0.66100000 Y=0.40170000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 1.67 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15100000 Y=0.28800000 Z=0.58000000 MULT= 4 ISPLIT= 8 -3: X=0.84900000 Y=0.71200000 Z=0.08000000 -3: X=0.34900000 Y=0.78800000 Z=0.08000000 -3: X=0.65100000 Y=0.21200000 Z=0.58000000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.19600000 Y=0.11200000 Z=0.63200000 MULT= 4 ISPLIT= 8 -4: X=0.80400000 Y=0.88800000 Z=0.13200000 -4: X=0.30400000 Y=0.61200000 Z=0.13200000 -4: X=0.69600000 Y=0.38800000 Z=0.63200000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.32200000 Y=0.00900000 Z=0.10000000 MULT= 4 ISPLIT= 8 -5: X=0.67800000 Y=0.99100000 Z=0.60000000 -5: X=0.17800000 Y=0.50900000 Z=0.60000000 -5: X=0.82200000 Y=0.49100000 Z=0.10000000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.36000000 Y=0.39400000 Z=0.09500000 MULT= 4 ISPLIT= 8 -6: X=0.64000000 Y=0.60600000 Z=0.59500000 -6: X=0.14000000 Y=0.89400000 Z=0.59500000 -6: X=0.86000000 Y=0.10600000 Z=0.09500000 O NPT= 781 R0=.000100000 RMT= 1.51 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 -7: X=0.30000000 Y=0.19200000 Z=0.13000000 MULT= 4 ISPLIT= 8 -7: X=0.70000000 Y=0.80800000 Z=0.63000000 -7: X=0.20000000 Y=0.69200000 Z=0.63000000 -7: X=0.80000000 Y=0.30800000 Z=0.13000000 O NPT= 781 R0=.000100000 RMT= 1.51 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 -8: X=0.34000000 Y=0.80300000 Z=0.49000000 MULT= 4 ISPLIT= 8 -8: X=0.66000000 Y=0.19700000 Z=0.99000000 -8: X=0.16000000 Y=0.30300000 Z=0.99000000 -8: X=0.84000000 Y=0.69700000 Z=0.49000000 Li NPT= 781 R0=.000100000 RMT= 1.51 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.14000000 Y=0.49000000 Z=0.96000000 MULT= 4 ISPLIT= 8 -9: X=0.86000000 Y=0.51000000 Z=0.46000000 -9: X=0.36000000 Y=0.99000000 Z=0.46000000 -9: X=0.64000000 Y=0.01000000 Z=0.96000000 Li NPT= 781 R0=.000100000 RMT= 1.51 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.31000000 Y=0.40700000 Z=0.51000000 MULT= 4 ISPLIT= 8 -10: X=0.69000000 Y=0.59300000 Z=0.01000000 -10: X=0.19000000 Y=0.90700000 Z=0.01000000 -10: X=0.81000000 Y=0.09300000 Z=0.51000000 Li NPT= 781 R0=.000100000 RMT= 1.51 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000