P LATTICE,NONEQUIV.ATOMS 12 55 Pbam MODE OF CALC=RELA unit=bohr 22.625691 30.462385 16.240306 90.000000 90.000000 90.000000 ATOM -1: X=0.04901000 Y=0.10387000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.95099000 Y=0.89613000 Z=0.00000000 -1: X=0.45099000 Y=0.60387000 Z=0.00000000 -1: X=0.54901000 Y=0.39613000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.41 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 -2: X=0.36870000 Y=0.31450000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.63130000 Y=0.68550000 Z=0.00000000 -2: X=0.13130000 Y=0.81450000 Z=0.00000000 -2: X=0.86870000 Y=0.18550000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.29 Z: 34.00000 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=0.00000000 Z=0.22690000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.77310000 -3: X=0.50000000 Y=0.50000000 Z=0.22690000 -3: X=0.50000000 Y=0.50000000 Z=0.77310000 Se NPT= 781 R0=.000050000 RMT= 2.29 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25430000 Y=0.07480000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.74570000 Y=0.92520000 Z=0.00000000 -4: X=0.24570000 Y=0.57480000 Z=0.00000000 -4: X=0.75430000 Y=0.42520000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.29 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08994000 Y=0.17830000 Z=0.50000000 MULT= 4 ISPLIT= 8 -5: X=0.91006000 Y=0.82170000 Z=0.50000000 -5: X=0.41006000 Y=0.67830000 Z=0.50000000 -5: X=0.58994000 Y=0.32170000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.41 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=0.24040000 Y=0.06970000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.75960000 Y=0.93030000 Z=0.50000000 -6: X=0.25960000 Y=0.56970000 Z=0.50000000 -6: X=0.74040000 Y=0.43030000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.29 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.37800000 Y=0.32120000 Z=0.50000000 MULT= 4 ISPLIT= 8 -7: X=0.62200000 Y=0.67880000 Z=0.50000000 -7: X=0.12200000 Y=0.82120000 Z=0.50000000 -7: X=0.87800000 Y=0.17880000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.29 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.13080000 Y=0.24913000 Z=0.24400000 MULT= 8 ISPLIT= 8 -8: X=0.86920000 Y=0.75087000 Z=0.75600000 -8: X=0.13080000 Y=0.24913000 Z=0.75600000 -8: X=0.86920000 Y=0.75087000 Z=0.24400000 -8: X=0.36920000 Y=0.74913000 Z=0.24400000 -8: X=0.63080000 Y=0.25087000 Z=0.75600000 -8: X=0.36920000 Y=0.74913000 Z=0.75600000 -8: X=0.63080000 Y=0.25087000 Z=0.24400000 Se NPT= 781 R0=.000050000 RMT= 2.29 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.04140000 Y=0.43020000 Z=0.50000000 MULT= 4 ISPLIT= 8 -9: X=0.95860000 Y=0.56980000 Z=0.50000000 -9: X=0.45860000 Y=0.93020000 Z=0.50000000 -9: X=0.54140000 Y=0.06980000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.29 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.03790000 Y=0.42900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.96210000 Y=0.57100000 Z=0.00000000 -10: X=0.46210000 Y=0.92900000 Z=0.00000000 -10: X=0.53790000 Y=0.07100000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.29 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.38676000 Y=0.17371000 Z=0.25283000 MULT= 8 ISPLIT= 8 -11: X=0.61324000 Y=0.82629000 Z=0.74717000 -11: X=0.38676000 Y=0.17371000 Z=0.74717000 -11: X=0.61324000 Y=0.82629000 Z=0.25283000 -11: X=0.11324000 Y=0.67371000 Z=0.25283000 -11: X=0.88676000 Y=0.32629000 Z=0.74717000 -11: X=0.11324000 Y=0.67371000 Z=0.74717000 -11: X=0.88676000 Y=0.32629000 Z=0.25283000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.24616000 Y=0.42801000 Z=0.24925000 MULT= 8 ISPLIT= 8 -12: X=0.75384000 Y=0.57199000 Z=0.75075000 -12: X=0.24616000 Y=0.42801000 Z=0.75075000 -12: X=0.75384000 Y=0.57199000 Z=0.24925000 -12: X=0.25384000 Y=0.92801000 Z=0.24925000 -12: X=0.74616000 Y=0.07199000 Z=0.75075000 -12: X=0.25384000 Y=0.92801000 Z=0.75075000 -12: X=0.74616000 Y=0.07199000 Z=0.24925000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000