P LATTICE,NONEQUIV.ATOMS 12 11 P21/m MODE OF CALC=RELA unit=bohr 22.338831 11.601029 25.498075 90.000000 90.000000101.016000 ATOM -1: X=0.87200000 Y=0.20460000 Z=0.07840000 MULT= 4 ISPLIT= 8 -1: X=0.12800000 Y=0.79540000 Z=0.92160000 -1: X=0.12800000 Y=0.79540000 Z=0.57840000 -1: X=0.87200000 Y=0.20460000 Z=0.42160000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.47460000 Y=0.12140000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.52540000 Y=0.87860000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22700000 Y=0.45520000 Z=0.11360000 MULT= 4 ISPLIT= 8 -3: X=0.77300000 Y=0.54480000 Z=0.88640000 -3: X=0.77300000 Y=0.54480000 Z=0.61360000 -3: X=0.22700000 Y=0.45520000 Z=0.38640000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10020000 Y=0.84330000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.89980000 Y=0.15670000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.44740000 Y=0.22180000 Z=0.55260000 MULT= 4 ISPLIT= 8 -5: X=0.55260000 Y=0.77820000 Z=0.44740000 -5: X=0.55260000 Y=0.77820000 Z=0.05260000 -5: X=0.44740000 Y=0.22180000 Z=0.94740000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.79140000 Y=0.61250000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.20860000 Y=0.38750000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.61460000 Y=0.40560000 Z=0.07270000 MULT= 4 ISPLIT= 8 -7: X=0.38540000 Y=0.59440000 Z=0.92730000 -7: X=0.38540000 Y=0.59440000 Z=0.57270000 -7: X=0.61460000 Y=0.40560000 Z=0.42730000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.29000000 Y=0.08700000 Z=0.07880000 MULT= 4 ISPLIT= 8 -8: X=0.71000000 Y=0.91300000 Z=0.92120000 -8: X=0.71000000 Y=0.91300000 Z=0.57880000 -8: X=0.29000000 Y=0.08700000 Z=0.42120000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.05040000 Y=0.26040000 Z=0.60550000 MULT= 4 ISPLIT= 8 -9: X=0.94960000 Y=0.73960000 Z=0.39450000 -9: X=0.94960000 Y=0.73960000 Z=0.10550000 -9: X=0.05040000 Y=0.26040000 Z=0.89450000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.71600000 Y=0.95500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.28400000 Y=0.04500000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.37770000 Y=0.57370000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.62230000 Y=0.42630000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.06870000 Y=0.24970000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.93130000 Y=0.75030000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000