CXZ LATTICE,NONEQUIV.ATOMS 6 15 B2/b MODE OF CALC=RELA unit=bohr 19.268781 19.210767 11.032788 90.000000 90.000000 71.317000 ATOM -1: X=0.63142000 Y=0.37310000 Z=0.21760000 MULT= 4 ISPLIT= 8 -1: X=0.36858000 Y=0.62690000 Z=0.78240000 -1: X=0.36858000 Y=0.12690000 Z=0.21760000 -1: X=0.63142000 Y=0.87310000 Z=0.78240000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.24800000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.75200000 Y NPT= 781 R0=.000010000 RMT= 2.17 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.50000000 Z=0.25000000 Sb NPT= 781 R0=.000010000 RMT= 2.00 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=0.89750000 Y=0.08850000 Z=0.29040000 MULT= 4 ISPLIT= 8 -4: X=0.10250000 Y=0.91150000 Z=0.70960000 -4: X=0.10250000 Y=0.41150000 Z=0.29040000 -4: X=0.89750000 Y=0.58850000 Z=0.70960000 O NPT= 781 R0=.000100000 RMT= 1.72 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=0.64690000 Y=0.14830000 Z=0.03700000 MULT= 4 ISPLIT= 8 -5: X=0.35310000 Y=0.85170000 Z=0.96300000 -5: X=0.35310000 Y=0.35170000 Z=0.03700000 -5: X=0.64690000 Y=0.64830000 Z=0.96300000 O NPT= 781 R0=.000100000 RMT= 1.72 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=0.84510000 Y=0.38440000 Z=0.01450000 MULT= 4 ISPLIT= 8 -6: X=0.15490000 Y=0.61560000 Z=0.98550000 -6: X=0.15490000 Y=0.11560000 Z=0.01450000 -6: X=0.84510000 Y=0.88440000 Z=0.98550000 O NPT= 781 R0=.000100000 RMT= 1.72 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000