CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 28.789978 10.847028 12.279440 90.000000 90.000000 78.570000 ATOM -1: X=0.88240000 Y=0.48850000 Z=0.12080000 MULT= 4 ISPLIT= 8 -1: X=0.11760000 Y=0.51150000 Z=0.87920000 -1: X=0.11760000 Y=0.01150000 Z=0.12080000 -1: X=0.88240000 Y=0.98850000 Z=0.87920000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.51860000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.48140000 Zn NPT= 781 R0=.000050000 RMT= 1.99 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.80790000 Y=0.08720000 Z=0.38140000 MULT= 4 ISPLIT= 8 -3: X=0.19210000 Y=0.91280000 Z=0.61860000 -3: X=0.19210000 Y=0.41280000 Z=0.38140000 -3: X=0.80790000 Y=0.58720000 Z=0.61860000 Zn NPT= 781 R0=.000050000 RMT= 1.99 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.94080000 Y=0.04590000 Z=0.32230000 MULT= 4 ISPLIT= 8 -4: X=0.05920000 Y=0.95410000 Z=0.67770000 -4: X=0.05920000 Y=0.45410000 Z=0.32230000 -4: X=0.94080000 Y=0.54590000 Z=0.67770000 O NPT= 781 R0=.000100000 RMT= 1.71 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=0.73520000 Y=0.21510000 Z=0.12570000 MULT= 4 ISPLIT= 8 -5: X=0.26480000 Y=0.78490000 Z=0.87430000 -5: X=0.26480000 Y=0.28490000 Z=0.12570000 -5: X=0.73520000 Y=0.71510000 Z=0.87430000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000