P LATTICE,NONEQUIV.ATOMS 11 62 Pnma MODE OF CALC=RELA unit=bohr 25.229734 8.333692 46.201914 90.000000 90.000000 90.000000 ATOM -1: X=0.13120000 Y=0.25000000 Z=0.10924000 MULT= 4 ISPLIT= 8 -1: X=0.86880000 Y=0.75000000 Z=0.89076000 -1: X=0.63120000 Y=0.25000000 Z=0.39076000 -1: X=0.36880000 Y=0.75000000 Z=0.60924000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.04840000 Y=0.25000000 Z=0.42043000 MULT= 4 ISPLIT= 8 -2: X=0.95160000 Y=0.75000000 Z=0.57957000 -2: X=0.54840000 Y=0.25000000 Z=0.07957000 -2: X=0.45160000 Y=0.75000000 Z=0.92043000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.04170000 Y=0.25000000 Z=0.24939000 MULT= 4 ISPLIT= 8 -3: X=0.95830000 Y=0.75000000 Z=0.75061000 -3: X=0.54170000 Y=0.25000000 Z=0.25061000 -3: X=0.45830000 Y=0.75000000 Z=0.74939000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.19480000 Y=0.25000000 Z=0.76595000 MULT= 4 ISPLIT= 8 -4: X=0.80520000 Y=0.75000000 Z=0.23405000 -4: X=0.69480000 Y=0.25000000 Z=0.73405000 -4: X=0.30520000 Y=0.75000000 Z=0.26595000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.32050000 Y=0.25000000 Z=0.40239000 MULT= 4 ISPLIT= 8 -5: X=0.67950000 Y=0.75000000 Z=0.59761000 -5: X=0.82050000 Y=0.25000000 Z=0.09761000 -5: X=0.17950000 Y=0.75000000 Z=0.90239000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.16090000 Y=0.25000000 Z=0.57758000 MULT= 4 ISPLIT= 8 -6: X=0.83910000 Y=0.75000000 Z=0.42242000 -6: X=0.66090000 Y=0.25000000 Z=0.92242000 -6: X=0.33910000 Y=0.75000000 Z=0.07758000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 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 -7: X=0.30170000 Y=0.25000000 Z=0.00171000 MULT= 4 ISPLIT= 8 -7: X=0.69830000 Y=0.75000000 Z=0.99829000 -7: X=0.80170000 Y=0.25000000 Z=0.49829000 -7: X=0.19830000 Y=0.75000000 Z=0.50171000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 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 -8: X=0.34870000 Y=0.25000000 Z=0.19674000 MULT= 4 ISPLIT= 8 -8: X=0.65130000 Y=0.75000000 Z=0.80326000 -8: X=0.84870000 Y=0.25000000 Z=0.30326000 -8: X=0.15130000 Y=0.75000000 Z=0.69674000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 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 -9: X=0.38380000 Y=0.25000000 Z=0.81486000 MULT= 4 ISPLIT= 8 -9: X=0.61620000 Y=0.75000000 Z=0.18514000 -9: X=0.88380000 Y=0.25000000 Z=0.68514000 -9: X=0.11620000 Y=0.75000000 Z=0.31486000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 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 -10: X=0.42970000 Y=0.25000000 Z=0.50378000 MULT= 4 ISPLIT= 8 -10: X=0.57030000 Y=0.75000000 Z=0.49622000 -10: X=0.92970000 Y=0.25000000 Z=0.99622000 -10: X=0.07030000 Y=0.75000000 Z=0.00378000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 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 -11: X=0.56530000 Y=0.25000000 Z=0.64425000 MULT= 4 ISPLIT= 8 -11: X=0.43470000 Y=0.75000000 Z=0.35575000 -11: X=0.06530000 Y=0.25000000 Z=0.85575000 -11: X=0.93470000 Y=0.75000000 Z=0.14425000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000