P LATTICE,NONEQUIV.ATOMS 17 11 P21/m MODE OF CALC=RELA unit=bohr 30.658917 18.685612 25.309102 90.000000 90.000000102.987000 ATOM -1: X=0.28390000 Y=0.72910000 Z=0.13470000 MULT= 4 ISPLIT= 8 -1: X=0.71610000 Y=0.27090000 Z=0.86530000 -1: X=0.71610000 Y=0.27090000 Z=0.63470000 -1: X=0.28390000 Y=0.72910000 Z=0.36530000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.25780000 Y=0.43790000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.74220000 Y=0.56210000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.47508000 Y=0.25970000 Z=0.63360000 MULT= 4 ISPLIT= 8 -3: X=0.52492000 Y=0.74030000 Z=0.36640000 -3: X=0.52492000 Y=0.74030000 Z=0.13360000 -3: X=0.47508000 Y=0.25970000 Z=0.86640000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.46890000 Y=0.43740000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.53110000 Y=0.56260000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.37796000 Y=0.50390000 Z=0.06170000 MULT= 4 ISPLIT= 8 -5: X=0.62204000 Y=0.49610000 Z=0.93830000 -5: X=0.62204000 Y=0.49610000 Z=0.56170000 -5: X=0.37796000 Y=0.50390000 Z=0.43830000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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 -6: X=0.42610000 Y=0.92520000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.57390000 Y=0.07480000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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 -7: X=0.80930000 Y=0.31900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.19070000 Y=0.68100000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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 -8: X=0.87820000 Y=0.18930000 Z=0.06500000 MULT= 4 ISPLIT= 8 -8: X=0.12180000 Y=0.81070000 Z=0.93500000 -8: X=0.12180000 Y=0.81070000 Z=0.56500000 -8: X=0.87820000 Y=0.18930000 Z=0.43500000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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 -9: X=0.00230000 Y=0.36110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.99770000 Y=0.63890000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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 -10: X=0.74380000 Y=0.00300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.25620000 Y=0.99700000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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 -11: X=0.04654000 Y=0.11050000 Z=0.13390000 MULT= 4 ISPLIT= 8 -11: X=0.95346000 Y=0.88950000 Z=0.86610000 -11: X=0.95346000 Y=0.88950000 Z=0.63390000 -11: X=0.04654000 Y=0.11050000 Z=0.36610000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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 -12: X=0.11950000 Y=0.10960000 Z=0.63310000 MULT= 4 ISPLIT= 8 -12: X=0.88050000 Y=0.89040000 Z=0.36690000 -12: X=0.88050000 Y=0.89040000 Z=0.13310000 -12: X=0.11950000 Y=0.10960000 Z=0.86690000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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 -13: X=0.70500000 Y=0.61360000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.29500000 Y=0.38640000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.12960000 Y=0.44800000 Z=0.50320000 MULT= 4 ISPLIT= 8 -14: X=0.87040000 Y=0.55200000 Z=0.49680000 -14: X=0.87040000 Y=0.55200000 Z=0.00320000 -14: X=0.12960000 Y=0.44800000 Z=0.99680000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.06670000 Y=0.75760000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.93330000 Y=0.24240000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.28600000 Y=0.11700000 Z=0.07730000 MULT= 4 ISPLIT= 8 -16: X=0.71400000 Y=0.88300000 Z=0.92270000 -16: X=0.71400000 Y=0.88300000 Z=0.57730000 -16: X=0.28600000 Y=0.11700000 Z=0.42270000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.59110000 Y=0.17490000 Z=0.09890000 MULT= 4 ISPLIT= 8 -17: X=0.40890000 Y=0.82510000 Z=0.90110000 -17: X=0.40890000 Y=0.82510000 Z=0.59890000 -17: X=0.59110000 Y=0.17490000 Z=0.40110000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000