B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 22.846411 22.846411 34.328765 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.16138000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.83862000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.32107000 Y=0.32107000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.67893000 Y=0.67893000 Z=0.00000000 -2: X=0.67893000 Y=0.32107000 Z=0.00000000 -2: X=0.32107000 Y=0.67893000 Z=0.00000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.25096000 Z=0.30993000 MULT= 8 ISPLIT=15 -3: X=0.00000000 Y=0.74904000 Z=0.69007000 -3: X=0.74904000 Y=0.00000000 Z=0.30993000 -3: X=0.25096000 Y=0.00000000 Z=0.69007000 -3: X=0.00000000 Y=0.74904000 Z=0.30993000 -3: X=0.00000000 Y=0.25096000 Z=0.69007000 -3: X=0.25096000 Y=0.00000000 Z=0.30993000 -3: X=0.74904000 Y=0.00000000 Z=0.69007000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.32322000 Z=0.10228000 MULT= 8 ISPLIT=15 -4: X=0.00000000 Y=0.67678000 Z=0.89772000 -4: X=0.67678000 Y=0.00000000 Z=0.10228000 -4: X=0.32322000 Y=0.00000000 Z=0.89772000 -4: X=0.00000000 Y=0.67678000 Z=0.10228000 -4: X=0.00000000 Y=0.32322000 Z=0.89772000 -4: X=0.32322000 Y=0.00000000 Z=0.10228000 -4: X=0.67678000 Y=0.00000000 Z=0.89772000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.39334000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.00000000 Z=0.60666000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 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=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=15 -6: X=0.00000000 Y=0.50000000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 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=0.12224000 Y=0.12224000 Z=0.00000000 MULT= 4 ISPLIT=15 -7: X=0.87776000 Y=0.87776000 Z=0.00000000 -7: X=0.87776000 Y=0.12224000 Z=0.00000000 -7: X=0.12224000 Y=0.87776000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 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 -8: X=0.13505000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT=15 -8: X=0.86495000 Y=0.50000000 Z=0.00000000 -8: X=0.50000000 Y=0.13505000 Z=0.00000000 -8: X=0.50000000 Y=0.86495000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 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 -9: X=0.20999000 Y=0.20999000 Z=0.17971000 MULT= 8 ISPLIT=15 -9: X=0.79001000 Y=0.79001000 Z=0.82029000 -9: X=0.79001000 Y=0.20999000 Z=0.17971000 -9: X=0.20999000 Y=0.79001000 Z=0.82029000 -9: X=0.79001000 Y=0.79001000 Z=0.17971000 -9: X=0.20999000 Y=0.20999000 Z=0.82029000 -9: X=0.20999000 Y=0.79001000 Z=0.17971000 -9: X=0.79001000 Y=0.20999000 Z=0.82029000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000