CXZ LATTICE,NONEQUIV.ATOMS 11 12 B2/m MODE OF CALC=RELA unit=bohr 32.953044 11.457410 33.459491 90.000000 90.000000 84.490000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.10775000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.89225000 W NPT= 781 R0=.000005000 RMT= 2.26 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.83313000 Y=0.06680000 Z=0.39231000 MULT= 4 ISPLIT= 8 -2: X=0.16687000 Y=0.93320000 Z=0.60769000 -2: X=0.16687000 Y=0.93320000 Z=0.39231000 -2: X=0.83313000 Y=0.06680000 Z=0.60769000 W NPT= 781 R0=.000005000 RMT= 2.26 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.92360000 Y=0.36070000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.07640000 Y=0.63930000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.92260000 Y=0.35760000 Z=0.19230000 MULT= 4 ISPLIT= 8 -4: X=0.07740000 Y=0.64240000 Z=0.80770000 -4: X=0.07740000 Y=0.64240000 Z=0.19230000 -4: X=0.92260000 Y=0.35760000 Z=0.80770000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.57690000 Y=0.18180000 Z=0.40560000 MULT= 4 ISPLIT= 8 -5: X=0.42310000 Y=0.81820000 Z=0.59440000 -5: X=0.42310000 Y=0.81820000 Z=0.40560000 -5: X=0.57690000 Y=0.18180000 Z=0.59440000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.73990000 Y=0.73950000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.26010000 Y=0.26050000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.75820000 Y=0.26370000 Z=0.30810000 MULT= 4 ISPLIT= 8 -7: X=0.24180000 Y=0.73630000 Z=0.69190000 -7: X=0.24180000 Y=0.73630000 Z=0.30810000 -7: X=0.75820000 Y=0.26370000 Z=0.69190000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.74910000 Y=0.19670000 Z=0.09480000 MULT= 4 ISPLIT= 8 -8: X=0.25090000 Y=0.80330000 Z=0.90520000 -8: X=0.25090000 Y=0.80330000 Z=0.09480000 -8: X=0.74910000 Y=0.19670000 Z=0.90520000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.59400000 Y=0.12510000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.40600000 Y=0.87490000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.59300000 Y=0.13000000 Z=0.19290000 MULT= 4 ISPLIT= 8 -10: X=0.40700000 Y=0.87000000 Z=0.80710000 -10: X=0.40700000 Y=0.87000000 Z=0.19290000 -10: X=0.59300000 Y=0.13000000 Z=0.80710000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.91560000 Y=0.32870000 Z=0.40550000 MULT= 4 ISPLIT= 8 -11: X=0.08440000 Y=0.67130000 Z=0.59450000 -11: X=0.08440000 Y=0.67130000 Z=0.40550000 -11: X=0.91560000 Y=0.32870000 Z=0.59450000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000