CXZ LATTICE,NONEQUIV.ATOMS 3 15 B2/b MODE OF CALC=RELA unit=bohr 26.393805 14.191843 16.009760 90.000000 90.000000 89.460000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.34800000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.65200000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.62300000 Y=0.08600000 Z=0.11800000 MULT= 4 ISPLIT=15 -2: X=0.37700000 Y=0.91400000 Z=0.88200000 -2: X=0.37700000 Y=0.41400000 Z=0.11800000 -2: X=0.62300000 Y=0.58600000 Z=0.88200000 I NPT= 781 R0=.000010000 RMT= 2.00000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.86600000 Y=0.40000000 Z=0.11800000 MULT= 4 ISPLIT=15 -3: X=0.13400000 Y=0.60000000 Z=0.88200000 -3: X=0.13400000 Y=0.10000000 Z=0.11800000 -3: X=0.86600000 Y=0.90000000 Z=0.88200000 I NPT= 781 R0=.000010000 RMT= 2.00000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000