R LATTICE,NONEQUIV.ATOMS 12 146 R3 MODE OF CALC=RELA unit=bohr 24.985959 24.985959 24.849895 90.000000 90.000000120.000000 ATOM -1: X=0.58547000 Y=0.25121000 Z=0.91332000 MULT= 3 ISPLIT= 8 -1: X=0.25121000 Y=0.91332000 Z=0.58547000 -1: X=0.91332000 Y=0.58547000 Z=0.25121000 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 -2: X=0.08410000 Y=0.41419000 Z=0.75200000 MULT= 3 ISPLIT= 8 -2: X=0.41419000 Y=0.75200000 Z=0.08410000 -2: X=0.75200000 Y=0.08410000 Z=0.41419000 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 -3: X=0.35210000 Y=0.35210000 Z=0.35210000 MULT= 1 ISPLIT= 4 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=0.60740000 Y=0.60740000 Z=0.60740000 MULT= 1 ISPLIT= 4 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=0.11180000 Y=0.11180000 Z=0.11180000 MULT= 1 ISPLIT= 4 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=0.84950000 Y=0.84950000 Z=0.84950000 MULT= 1 ISPLIT= 4 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=0.32140000 Y=0.00300000 Z=0.91920000 MULT= 3 ISPLIT= 8 -7: X=0.00300000 Y=0.91920000 Z=0.32140000 -7: X=0.91920000 Y=0.32140000 Z=0.00300000 Mg NPT= 781 R0=.000100000 RMT= 2.46 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.68220000 Y=0.99329000 Z=0.07220000 MULT= 3 ISPLIT= 8 -8: X=0.99329000 Y=0.07220000 Z=0.68220000 -8: X=0.07220000 Y=0.68220000 Z=0.99329000 Mg NPT= 781 R0=.000100000 RMT= 2.46 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.66610000 Y=0.59560000 Z=0.97680000 MULT= 3 ISPLIT= 8 -9: X=0.59560000 Y=0.97680000 Z=0.66610000 -9: X=0.97680000 Y=0.66610000 Z=0.59560000 Mg NPT= 781 R0=.000100000 RMT= 2.46 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.32080000 Y=0.39479000 Z=0.01830000 MULT= 3 ISPLIT= 8 -10: X=0.39479000 Y=0.01830000 Z=0.32080000 -10: X=0.01830000 Y=0.32080000 Z=0.39479000 Mg NPT= 781 R0=.000100000 RMT= 2.46 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.33460000 Y=0.65000000 Z=0.73720000 MULT= 3 ISPLIT= 8 -11: X=0.65000000 Y=0.73720000 Z=0.33460000 -11: X=0.73720000 Y=0.33460000 Z=0.65000000 Mg NPT= 781 R0=.000100000 RMT= 2.46 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.65270000 Y=0.34421000 Z=0.25550000 MULT= 3 ISPLIT= 8 -12: X=0.34421000 Y=0.25550000 Z=0.65270000 -12: X=0.25550000 Y=0.65270000 Z=0.34421000 Mg NPT= 781 R0=.000100000 RMT= 2.46 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000