CXZ LATTICE,NONEQUIV.ATOMS 7 15 B2/b MODE OF CALC=RELA unit=bohr 40.893674 10.478153 9.317295 90.000000 90.000000 79.650000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.69130000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.30870000 Sb NPT= 781 R0=.000010000 RMT= 2.03 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=0.86197000 Y=0.28530000 Z=0.24890000 MULT= 4 ISPLIT= 8 -2: X=0.13803000 Y=0.71470000 Z=0.75110000 -2: X=0.13803000 Y=0.21470000 Z=0.24890000 -2: X=0.86197000 Y=0.78530000 Z=0.75110000 Mo NPT= 781 R0=.000010000 RMT= 1.71 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.66060000 Y=0.04320000 Z=0.04800000 MULT= 4 ISPLIT= 8 -3: X=0.33940000 Y=0.95680000 Z=0.95200000 -3: X=0.33940000 Y=0.45680000 Z=0.04800000 -3: X=0.66060000 Y=0.54320000 Z=0.95200000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.79020000 Y=0.28760000 Z=0.09300000 MULT= 4 ISPLIT= 8 -4: X=0.20980000 Y=0.71240000 Z=0.90700000 -4: X=0.20980000 Y=0.21240000 Z=0.09300000 -4: X=0.79020000 Y=0.78760000 Z=0.90700000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.89580000 Y=0.49280000 Z=0.04800000 MULT= 4 ISPLIT= 8 -5: X=0.10420000 Y=0.50720000 Z=0.95200000 -5: X=0.10420000 Y=0.00720000 Z=0.04800000 -5: X=0.89580000 Y=0.99280000 Z=0.95200000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.94780000 Y=0.11900000 Z=0.40900000 MULT= 4 ISPLIT= 8 -6: X=0.05220000 Y=0.88100000 Z=0.59100000 -6: X=0.05220000 Y=0.38100000 Z=0.40900000 -6: X=0.94780000 Y=0.61900000 Z=0.59100000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.25000000 Y=0.50000000 Z=0.25000000 Li NPT= 781 R0=.000100000 RMT= 1.77 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000