B LATTICE,NONEQUIV.ATOMS 11 122 I-42d MODE OF CALC=RELA unit=bohr 12.792312 12.792312113.521518 90.000000 90.000000 90.000000 ATOM -1: X=0.17870000 Y=0.34240000 Z=0.29252000 MULT= 8 ISPLIT= 8 -1: X=0.34240000 Y=0.82130000 Z=0.70748000 -1: X=0.17870000 Y=0.15760000 Z=0.95748000 -1: X=0.82130000 Y=0.65760000 Z=0.29252000 -1: X=0.65760000 Y=0.32130000 Z=0.54252000 -1: X=0.65760000 Y=0.17870000 Z=0.70748000 -1: X=0.82130000 Y=0.84240000 Z=0.95748000 -1: X=0.34240000 Y=0.67870000 Z=0.54252000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33860000 Y=0.16970000 Z=0.06931000 MULT= 8 ISPLIT= 8 -2: X=0.16970000 Y=0.66140000 Z=0.93069000 -2: X=0.33860000 Y=0.33030000 Z=0.18069000 -2: X=0.66140000 Y=0.83030000 Z=0.06931000 -2: X=0.83030000 Y=0.16140000 Z=0.31931000 -2: X=0.83030000 Y=0.33860000 Z=0.93069000 -2: X=0.66140000 Y=0.66970000 Z=0.18069000 -2: X=0.16970000 Y=0.83860000 Z=0.31931000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15380000 Y=0.20710000 Z=0.40345000 MULT= 8 ISPLIT= 8 -3: X=0.20710000 Y=0.84620000 Z=0.59655000 -3: X=0.15380000 Y=0.29290000 Z=0.84655000 -3: X=0.84620000 Y=0.79290000 Z=0.40345000 -3: X=0.79290000 Y=0.34620000 Z=0.65345000 -3: X=0.79290000 Y=0.15380000 Z=0.59655000 -3: X=0.84620000 Y=0.70710000 Z=0.84655000 -3: X=0.20710000 Y=0.65380000 Z=0.65345000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22360000 Y=0.15410000 Z=0.23495000 MULT= 8 ISPLIT= 8 -4: X=0.15410000 Y=0.77640000 Z=0.76505000 -4: X=0.22360000 Y=0.34590000 Z=0.01505000 -4: X=0.77640000 Y=0.84590000 Z=0.23495000 -4: X=0.84590000 Y=0.27640000 Z=0.48495000 -4: X=0.84590000 Y=0.22360000 Z=0.76505000 -4: X=0.77640000 Y=0.65410000 Z=0.01505000 -4: X=0.15410000 Y=0.72360000 Z=0.48495000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.15710000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -5: X=0.25000000 Y=0.84290000 Z=0.87500000 -5: X=0.84290000 Y=0.75000000 Z=0.12500000 -5: X=0.75000000 Y=0.15710000 Z=0.87500000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.36287000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.00000000 Z=0.63713000 -6: X=0.00000000 Y=0.50000000 Z=0.88713000 -6: X=0.00000000 Y=0.50000000 Z=0.61287000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.08888000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.00000000 Z=0.91112000 -7: X=0.00000000 Y=0.50000000 Z=0.16112000 -7: X=0.00000000 Y=0.50000000 Z=0.33888000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -8: X=0.00000000 Y=0.50000000 Z=0.25000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.45217000 MULT= 4 ISPLIT= 8 -9: X=0.00000000 Y=0.00000000 Z=0.54783000 -9: X=0.00000000 Y=0.50000000 Z=0.79783000 -9: X=0.00000000 Y=0.50000000 Z=0.70217000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.18291000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.00000000 Z=0.81709000 -10: X=0.00000000 Y=0.50000000 Z=0.06709000 -10: X=0.00000000 Y=0.50000000 Z=0.43291000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.00000000 Z=0.27381000 MULT= 4 ISPLIT= 8 -11: X=0.00000000 Y=0.00000000 Z=0.72619000 -11: X=0.00000000 Y=0.50000000 Z=0.97619000 -11: X=0.00000000 Y=0.50000000 Z=0.52381000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000